Stage_1/OUTCAR.out output for 592: Bi2WO6_1_opt
Status:
finished
vasp.5.4.4.18Apr17-6-g9f103f2a35 (build May 12 2020 04:58:55) complex
MD_VERSION_INFO: Compiled 2020-05-12T11:58:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/wwolf/vasp-gpu5.4.4/13047/x86_64/src/src/build/std
from svn 13047
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.26 22:01:19
running on 48 total cores
distrk: each k-point on 48 cores, 1 groups
distr: one band on NCORES_PER_BAND= 1 cores, 48 groups
--------------------------------------------------------------------------------------------------------
INCAR:
POTCAR: PAW_PBE Bi 08Apr2002
POTCAR: PAW_PBE W 08Apr2002
POTCAR: PAW_PBE O 08Apr2002
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| For optimal performance we recommend to set |
| NCORE= 4 - approx SQRT( number of cores) |
| NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). |
| This setting can greatly improve the performance of VASP for DFT. |
| The default, NCORE=1 might be grossly inefficient |
| on modern multi-core architectures or massively parallel machines. |
| Do your own testing !!!! |
| Unfortunately you need to use the default for GW and RPA calculations. |
| (for HF NCORE is supported but not extensively tested yet) |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Bi 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 5
number of lm-projection operators is LMMAX = 13
POTCAR: PAW_PBE W 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ADVICE TO THIS USER RUNNING 'VASP/VAMP' (HEAR YOUR MASTER'S VOICE ...): |
| |
| You have a (more or less) 'large supercell' and for larger cells |
| it might be more efficient to use real space projection opertators |
| So try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.) |
| |
-----------------------------------------------------------------------------
PAW_PBE Bi 08Apr2002 :
energy of atom 1 EATOM= -150.8133
kinetic energy error for atom= 0.0001 (will be added to EATOM!!)
PAW_PBE W 08Apr2002 :
energy of atom 2 EATOM= -204.6103
kinetic energy error for atom= 0.0014 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.0208 (will be added to EATOM!!)
POSCAR: Bi2WO6_1_opt
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.022 0.015 0.077- 30 2.20 31 2.26 32 2.32 26 2.45 28 2.52 29 2.52 3 3.70 3 3.70
4 3.73 4 3.73 2 3.74 2 3.74
2 0.978 0.515 0.923- 29 2.20 32 2.26 31 2.32 25 2.45 27 2.52 30 2.52 4 3.70 4 3.70
3 3.73 3 3.73 1 3.74 1 3.74
3 0.478 0.515 0.077- 32 2.20 29 2.26 30 2.32 28 2.45 26 2.52 31 2.52 1 3.70 1 3.70
2 3.73 2 3.73 4 3.74 4 3.74
4 0.522 0.015 0.923- 31 2.20 30 2.26 29 2.32 27 2.45 25 2.52 32 2.52 2 3.70 2 3.70
1 3.73 1 3.73 3 3.74 3 3.74
5 0.977 0.028 0.423- 35 2.20 34 2.26 33 2.31 13 2.46 15 2.50 36 2.52 7 3.70 7 3.70
8 3.74 8 3.74 6 3.75 6 3.75
6 0.023 0.528 0.577- 36 2.20 33 2.26 34 2.31 14 2.46 16 2.50 35 2.52 8 3.70 8 3.70
7 3.74 7 3.74 5 3.75 5 3.75
7 0.523 0.528 0.423- 33 2.20 36 2.26 35 2.31 15 2.46 13 2.50 34 2.52 5 3.70 5 3.70
6 3.74 6 3.74 8 3.75 8 3.75
8 0.477 0.028 0.577- 34 2.20 35 2.26 36 2.31 16 2.46 14 2.50 33 2.52 6 3.70 6 3.70
5 3.74 5 3.74 7 3.75 7 3.75
9 0.496 0.991 0.250- 23 1.81 19 1.81 15 1.88 28 1.88 17 2.15 21 2.16
10 0.504 0.491 0.750- 24 1.81 20 1.81 16 1.88 27 1.88 18 2.15 22 2.16
11 0.004 0.491 0.250- 21 1.81 17 1.81 13 1.88 26 1.88 19 2.15 23 2.16
12 0.996 0.991 0.750- 22 1.81 18 1.81 14 1.88 25 1.88 20 2.15 24 2.16
13 0.921 0.428 0.357- 11 1.88 5 2.46 7 2.50
14 0.079 0.928 0.643- 12 1.88 6 2.46 8 2.50
15 0.579 0.928 0.357- 9 1.88 7 2.46 5 2.50
16 0.421 0.428 0.643- 10 1.88 8 2.46 6 2.50
17 0.274 0.674 0.270- 11 1.81 9 2.15
18 0.726 0.174 0.730- 12 1.81 10 2.15
19 0.226 0.174 0.270- 9 1.81 11 2.15
20 0.774 0.674 0.730- 10 1.81 12 2.15
21 0.785 0.731 0.230- 11 1.81 9 2.16
22 0.215 0.231 0.770- 12 1.81 10 2.16
23 0.715 0.231 0.230- 9 1.81 11 2.16
24 0.285 0.731 0.770- 10 1.81 12 2.16
25 0.926 0.914 0.858- 12 1.88 2 2.45 4 2.52
26 0.074 0.414 0.142- 11 1.88 1 2.45 3 2.52
27 0.574 0.414 0.858- 10 1.88 4 2.45 2 2.52
28 0.426 0.914 0.142- 9 1.88 3 2.45 1 2.52
29 0.738 0.736 0.001- 2 2.20 3 2.26 4 2.32 1 2.52
30 0.262 0.236 0.999- 1 2.20 4 2.26 3 2.32 2 2.52
31 0.762 0.236 0.001- 4 2.20 1 2.26 2 2.32 3 2.52
32 0.238 0.736 0.999- 3 2.20 2 2.26 1 2.32 4 2.52
33 0.762 0.750 0.501- 7 2.20 6 2.26 5 2.31 8 2.52
34 0.238 0.250 0.499- 8 2.20 5 2.26 6 2.31 7 2.52
35 0.738 0.250 0.501- 5 2.20 8 2.26 7 2.31 6 2.52
36 0.262 0.750 0.499- 6 2.20 7 2.26 8 2.31 5 2.52
LATTYP: Found a simple orthorhombic cell.
ALAT = 5.4681507600
B/A-ratio = 1.0012514286
C/A-ratio = 3.0309120446
Lattice vectors:
A1 = ( 5.4681507600, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 5.4749937600, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 16.5734840000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 4 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
The point group associated with its full space group is C_2v.
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 4 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
The point group associated with its full space group is C_2v.
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 4 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The magnetic configuration has the point symmetry C_1 .
The point group associated with its full space group is C_2v.
Subroutine INISYM returns: Found 4 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Space group operators:
irot det(A) alpha n_x n_y n_z tau_x tau_y tau_z
1 1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2 -1.000000 180.000000 0.000000 0.000000 1.000000 0.500000 0.000000 0.000000
3 1.000000 180.000000 0.000000 1.000000 0.000000 0.000000 0.500000 0.000000
4 -1.000000 180.000000 1.000000 0.000000 0.000000 0.500000 0.500000 0.000000
Subroutine IBZKPT returns following result:
===========================================
Found 18 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.200000 0.000000 0.000000 2.000000
0.400000 0.000000 0.000000 2.000000
0.000000 0.200000 0.000000 2.000000
0.200000 0.200000 0.000000 4.000000
0.400000 0.200000 0.000000 4.000000
0.000000 0.400000 0.000000 2.000000
0.200000 0.400000 0.000000 4.000000
0.400000 0.400000 0.000000 4.000000
0.000000 0.000000 0.333333 2.000000
0.200000 0.000000 0.333333 4.000000
0.400000 0.000000 0.333333 4.000000
0.000000 0.200000 0.333333 4.000000
0.200000 0.200000 0.333333 8.000000
0.400000 0.200000 0.333333 8.000000
0.000000 0.400000 0.333333 4.000000
0.200000 0.400000 0.333333 8.000000
0.400000 0.400000 0.333333 8.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.036575 0.000000 0.000000 2.000000
0.073151 0.000000 0.000000 2.000000
0.000000 0.036530 0.000000 2.000000
0.036575 0.036530 0.000000 4.000000
0.073151 0.036530 0.000000 4.000000
0.000000 0.073059 0.000000 2.000000
0.036575 0.073059 0.000000 4.000000
0.073151 0.073059 0.000000 4.000000
0.000000 0.000000 0.020112 2.000000
0.036575 0.000000 0.020112 4.000000
0.073151 0.000000 0.020112 4.000000
0.000000 0.036530 0.020112 4.000000
0.036575 0.036530 0.020112 8.000000
0.073151 0.036530 0.020112 8.000000
0.000000 0.073059 0.020112 4.000000
0.036575 0.073059 0.020112 8.000000
0.073151 0.073059 0.020112 8.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 18 k-points in BZ NKDIM = 18 number of bands NBANDS= 144
number of dos NEDOS = 301 number of ions NIONS = 36
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 222264
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 341527
dimension x,y,z NGX = 42 NGY = 42 NGZ = 126
dimension x,y,z NGXF= 84 NGYF= 84 NGZF= 252
support grid NGXF= 168 NGYF= 168 NGZF= 504
ions per type = 8 4 24
NGX,Y,Z is equivalent to a cutoff of 12.77, 12.75, 12.64 a.u.
NGXF,Y,Z is equivalent to a cutoff of 25.54, 25.51, 25.28 a.u.
SYSTEM = Bi2WO6_1_opt
POSCAR = Bi2WO6_1_opt
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
METAGGA= F non-selfconsistent MetaGGA calc.
Electronic Relaxation 1
ENCUT = 520.0 eV 38.22 Ry 6.18 a.u. 10.17 10.18 30.82*2*pi/ulx,y,z
ENINI = 520.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= 0 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 100 number of steps for IOM
NBLOCK = 1; KBLOCK = 100 inner block; outer block
IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 1 steps in history (QN), initial steepest desc. (CG)
ISIF = 3 stress and relaxation
IWAVPR = 11 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps =****** mass= -0.683E-27a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 208.98183.85 16.00
Ionic Valenz
ZVAL = 5.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.46 1.30 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 208.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 0; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0010 energy-eigenvalue tresh-hold
EBREAK = 0.17E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 13.78 93.01
Fermi-wavevector in a.u.,A,eV,Ry = 1.225227 2.315344 20.424817 1.501182
Thomas-Fermi vector in A = 2.360273
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
conjugate gradient relaxation of ions
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 40
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Gauss-broadening in eV SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 520.00
volume of cell : 496.18
direct lattice vectors reciprocal lattice vectors
5.468150760 0.000000000 0.000000000 0.182877182 0.000000000 0.000000000
0.000000000 5.474993760 0.000000000 0.000000000 0.182648610 0.000000000
0.000000000 0.000000000 16.573484000 0.000000000 0.000000000 0.060337344
length of vectors
5.468150760 5.474993760 16.573484000 0.182877182 0.182648610 0.060337344
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.013
0.03657544 0.00000000 0.00000000 0.027
0.07315087 0.00000000 0.00000000 0.027
0.00000000 0.03652972 0.00000000 0.027
0.03657544 0.03652972 0.00000000 0.053
0.07315087 0.03652972 0.00000000 0.053
0.00000000 0.07305944 0.00000000 0.027
0.03657544 0.07305944 0.00000000 0.053
0.07315087 0.07305944 0.00000000 0.053
0.00000000 0.00000000 0.02011245 0.027
0.03657544 0.00000000 0.02011245 0.053
0.07315087 0.00000000 0.02011245 0.053
0.00000000 0.03652972 0.02011245 0.053
0.03657544 0.03652972 0.02011245 0.107
0.07315087 0.03652972 0.02011245 0.107
0.00000000 0.07305944 0.02011245 0.053
0.03657544 0.07305944 0.02011245 0.107
0.07315087 0.07305944 0.02011245 0.107
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.013
0.20000000 0.00000000 0.00000000 0.027
0.40000000 0.00000000 0.00000000 0.027
0.00000000 0.20000000 0.00000000 0.027
0.20000000 0.20000000 0.00000000 0.053
0.40000000 0.20000000 0.00000000 0.053
0.00000000 0.40000000 0.00000000 0.027
0.20000000 0.40000000 0.00000000 0.053
0.40000000 0.40000000 0.00000000 0.053
0.00000000 0.00000000 0.33333333 0.027
0.20000000 0.00000000 0.33333333 0.053
0.40000000 0.00000000 0.33333333 0.053
0.00000000 0.20000000 0.33333333 0.053
0.20000000 0.20000000 0.33333333 0.107
0.40000000 0.20000000 0.33333333 0.107
0.00000000 0.40000000 0.33333333 0.053
0.20000000 0.40000000 0.33333333 0.107
0.40000000 0.40000000 0.33333333 0.107
position of ions in fractional coordinates (direct lattice)
0.02245232 0.01488243 0.07673227
0.97754768 0.51488243 0.92326773
0.47754768 0.51488243 0.07673227
0.52245232 0.01488243 0.92326773
0.97696386 0.02835772 0.42318393
0.02303614 0.52835772 0.57681607
0.52303614 0.52835772 0.42318393
0.47696386 0.02835772 0.57681607
0.49588165 0.99136620 0.24960895
0.50411835 0.49136620 0.75039105
0.00411835 0.49136620 0.24960895
0.99588165 0.99136620 0.75039105
0.92124813 0.42808824 0.35747707
0.07875187 0.92808824 0.64252293
0.57875187 0.92808824 0.35747707
0.42124813 0.42808824 0.64252293
0.27396554 0.67402815 0.26969535
0.72603446 0.17402815 0.73030465
0.22603446 0.17402815 0.26969535
0.77396554 0.67402815 0.73030465
0.78539865 0.73107683 0.22954223
0.21460135 0.23107683 0.77045777
0.71460135 0.23107683 0.22954223
0.28539865 0.73107683 0.77045777
0.92606126 0.91446651 0.85843823
0.07393874 0.41446651 0.14156177
0.57393874 0.41446651 0.85843823
0.42606126 0.91446651 0.14156177
0.73840207 0.73625633 0.00064912
0.26159793 0.23625633 0.99935088
0.76159793 0.23625633 0.00064912
0.23840207 0.73625633 0.99935088
0.76168038 0.74997760 0.50055732
0.23831962 0.24997760 0.49944268
0.73831962 0.24997760 0.50055732
0.26168038 0.74997760 0.49944268
position of ions in cartesian coordinates (Angst):
0.12277267 0.08148121 1.27172105
5.34537809 2.81897809 15.30176295
2.61130271 2.81897809 1.27172105
2.85684805 0.08148121 15.30176295
5.34218567 0.15525834 7.01363209
0.12596509 2.89275522 9.55985191
2.86004047 2.89275522 7.01363209
2.60811029 0.15525834 9.55985191
2.71155562 5.42772376 4.13688994
2.75659514 2.69022688 12.43659406
0.02251976 2.69022688 4.13688994
5.44563100 5.42772376 12.43659406
5.03752366 2.34378044 5.92464050
0.43062710 5.08127732 10.64884350
3.16470248 5.08127732 5.92464050
2.30344828 2.34378044 10.64884350
1.49808488 3.69029992 4.46979157
3.97006588 0.95280304 12.10369243
1.23599050 0.95280304 4.46979157
4.23216026 3.69029992 12.10369243
4.29467822 4.00264108 3.80431448
1.17347254 1.26514420 12.76916952
3.90754792 1.26514420 3.80431448
1.56060284 4.00264108 12.76916952
5.06384258 5.00669844 14.22731227
0.40430818 2.26920156 2.34617173
3.13838356 2.26920156 14.22731227
2.32976720 5.00669844 2.34617173
4.03769384 4.03099881 0.01075818
1.43045692 1.29350193 16.56272582
4.16453230 1.29350193 0.01075818
1.30361846 4.03099881 16.56272582
4.16498315 4.10612268 8.29597873
1.30316761 1.36862580 8.27750527
4.03724299 1.36862580 8.29597873
1.43090777 4.10612268 8.27750527
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 13377
k-point 2 : 0.2000 0.0000 0.0000 plane waves: 13356
k-point 3 : 0.4000 0.0000 0.0000 plane waves: 13362
k-point 4 : 0.0000 0.2000 0.0000 plane waves: 13364
k-point 5 : 0.2000 0.2000 0.0000 plane waves: 13356
k-point 6 : 0.4000 0.2000 0.0000 plane waves: 13379
k-point 7 : 0.0000 0.4000 0.0000 plane waves: 13346
k-point 8 : 0.2000 0.4000 0.0000 plane waves: 13381
k-point 9 : 0.4000 0.4000 0.0000 plane waves: 13370
k-point 10 : 0.0000 0.0000 0.3333 plane waves: 13374
k-point 11 : 0.2000 0.0000 0.3333 plane waves: 13342
k-point 12 : 0.4000 0.0000 0.3333 plane waves: 13351
k-point 13 : 0.0000 0.2000 0.3333 plane waves: 13337
k-point 14 : 0.2000 0.2000 0.3333 plane waves: 13338
k-point 15 : 0.4000 0.2000 0.3333 plane waves: 13360
k-point 16 : 0.0000 0.4000 0.3333 plane waves: 13345
k-point 17 : 0.2000 0.4000 0.3333 plane waves: 13359
k-point 18 : 0.4000 0.4000 0.3333 plane waves: 13408
maximum and minimum number of plane-waves per node : 13408 13337
maximum number of plane-waves: 13408
maximum index in each direction:
IXMAX= 10 IYMAX= 10 IZMAX= 30
IXMIN= -10 IYMIN= -10 IZMIN= -31
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
NGX is ok and might be reduce to 42
NGY is ok and might be reduce to 42
NGZ is ok and might be reduce to 126
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 195718. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 112250. kBytes
fftplans : 6875. kBytes
grid : 21587. kBytes
one-center: 1119. kBytes
wavefun : 23887. kBytes
INWAV: cpu time 0.0001: real time 0.0074
Broyden mixing: mesh for mixing (old mesh)
NGX = 21 NGY = 21 NGZ = 61
(NGX = 84 NGY = 84 NGZ =252)
gives a total of 26901 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 208.0000000 magnetization 36.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 10226 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.224
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
FEWALD: cpu time 0.0022: real time 0.0036
--------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 0.2121: real time 0.2208
SETDIJ: cpu time 1.0039: real time 1.0043
EDDAV: cpu time 52.1739: real time 52.3595
--------------------------------------------
LOOP: cpu time 53.3917: real time 53.5875
eigenvalue-minimisations : 10368
total energy-change (2. order) : 0.1200811E+04 (-0.1063076E+05)
number of electron 208.0000000 magnetization 36.0000000
augmentation part 208.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 476.92301309
Ewald energy TEWEN = -9577.65957769
-Hartree energ DENC = -3374.32847131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -405.71083226
PAW double counting = 11081.02684660 -9952.07157782
entropy T*S EENTRO = -0.01134798
eigenvalues EBANDS = 551.11004040
atomic energy EATOM = 12401.53335852
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1200.81145156 eV
energy without entropy = 1200.82279954 energy(sigma->0) = 1200.81712555
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
EDDAV: cpu time 65.8811: real time 65.9384
--------------------------------------------
LOOP: cpu time 65.8805: real time 65.9368
eigenvalue-minimisations : 13824
total energy-change (2. order) :-0.1428609E+04 (-0.1392420E+04)
number of electron 208.0000000 magnetization 36.0000000
augmentation part 208.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 476.92301309
Ewald energy TEWEN = -9577.65957769
-Hartree energ DENC = -3374.32847131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -405.71083226
PAW double counting = 11081.02684660 -9952.07157782
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -877.51011131
atomic energy EATOM = 12401.53335852
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -227.79735217 eV
energy without entropy = -227.79735217 energy(sigma->0) = -227.79735217
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
EDDAV: cpu time 66.6775: real time 66.6911
--------------------------------------------
LOOP: cpu time 66.6775: real time 66.6911
eigenvalue-minimisations : 13824
total energy-change (2. order) :-0.8276230E+02 (-0.8234598E+02)
number of electron 208.0000000 magnetization 36.0000000
augmentation part 208.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 476.92301309
Ewald energy TEWEN = -9577.65957769
-Hartree energ DENC = -3374.32847131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -405.71083226
PAW double counting = 11081.02684660 -9952.07157782
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -960.27241287
atomic energy EATOM = 12401.53335852
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -310.55965373 eV
energy without entropy = -310.55965373 energy(sigma->0) = -310.55965373
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
EDDAV: cpu time 57.5393: real time 57.5536
--------------------------------------------
LOOP: cpu time 57.5392: real time 57.5536
eigenvalue-minimisations : 11712
total energy-change (2. order) :-0.9049637E+00 (-0.9046430E+00)
number of electron 208.0000000 magnetization 36.0000000
augmentation part 208.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 476.92301309
Ewald energy TEWEN = -9577.65957769
-Hartree energ DENC = -3374.32847131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -405.71083226
PAW double counting = 11081.02684660 -9952.07157782
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -961.17737661
atomic energy EATOM = 12401.53335852
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -311.46461747 eV
energy without entropy = -311.46461747 energy(sigma->0) = -311.46461747
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
EDDAV: cpu time 66.3518: real time 66.3646
CHARGE: cpu time 3.2716: real time 3.2734
MIXING: cpu time 0.0067: real time 0.0069
--------------------------------------------
LOOP: cpu time 69.6290: real time 69.6437
eigenvalue-minimisations : 13776
total energy-change (2. order) :-0.2013585E-01 (-0.2013512E-01)
number of electron 208.0000003 magnetization 28.7617596
augmentation part 9.3294294 magnetization 29.3637234
Broyden mixing:
rms(total) = 0.11336E+02 rms(broyden)= 0.11335E+02
rms(prec ) = 0.11637E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 476.92301309
Ewald energy TEWEN = -9577.65957769
-Hartree energ DENC = -3374.32847131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -405.71083226
PAW double counting = 11081.02684660 -9952.07157782
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -961.19751246
atomic energy EATOM = 12401.53335852
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -311.48475332 eV
energy without entropy = -311.48475332 energy(sigma->0) = -311.48475332
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 0.1599: real time 0.1669
SETDIJ: cpu time 0.9854: real time 0.9855
EDDIAG: cpu time 5.9854: real time 5.9885
RMM-DIIS: cpu time 36.2468: real time 36.2514
ORTHCH: cpu time 0.4664: real time 0.4664
CHARGE: cpu time 3.2643: real time 3.2661
MIXING: cpu time 0.0052: real time 0.0052
--------------------------------------------
LOOP: cpu time 47.1133: real time 47.1301
eigenvalue-minimisations : 10383
total energy-change (2. order) : 0.8345839E+02 (-0.3024130E+02)
number of electron 208.0000002 magnetization 21.9934879
augmentation part 5.0973737 magnetization 21.0468406
Broyden mixing:
rms(total) = 0.38970E+01 rms(broyden)= 0.38963E+01
rms(prec ) = 0.39446E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1756
1.1756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 476.92301309
Ewald energy TEWEN = -9577.65957769
-Hartree energ DENC = -3851.28062980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -356.83862696
PAW double counting = 14489.05675759 -13372.34303408
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -437.41762430
atomic energy EATOM = 12401.53335852
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -228.02636362 eV
energy without entropy = -228.02636362 energy(sigma->0) = -228.02636362
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 0.1409: real time 0.1441
SETDIJ: cpu time 0.9847: real time 0.9848
EDDIAG: cpu time 5.9876: real time 5.9896
RMM-DIIS: cpu time 36.1264: real time 36.1307
ORTHCH: cpu time 0.4683: real time 0.4684
CHARGE: cpu time 3.2757: real time 3.2784
MIXING: cpu time 0.0068: real time 0.0068
--------------------------------------------
LOOP: cpu time 46.9903: real time 47.0028
eigenvalue-minimisations : 10368
total energy-change (2. order) :-0.7065497E+01 (-0.1144790E+01)
number of electron 208.0000002 magnetization 14.6975203
augmentation part 5.1175530 magnetization 13.8967992
Broyden mixing:
rms(total) = 0.27609E+01 rms(broyden)= 0.27609E+01
rms(prec ) = 0.27766E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0323
1.4438 0.6208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 476.92301309
Ewald energy TEWEN = -9577.65957769
-Hartree energ DENC = -3796.31629786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -366.56823588
PAW double counting = 16736.76617868 -15619.57432957
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -490.19596969
atomic energy EATOM = 12401.53335852
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -235.09186040 eV
energy without entropy = -235.09186040 energy(sigma->0) = -235.09186040
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 0.1697: real time 0.1767
SETDIJ: cpu time 0.9910: real time 0.9911
EDDIAG: cpu time 5.9304: real time 5.9379
RMM-DIIS: cpu time 36.1141: real time 36.1186
ORTHCH: cpu time 0.4708: real time 0.4709
CHARGE: cpu time 3.2757: real time 3.3046
MIXING: cpu time 0.0054: real time 0.0054
--------------------------------------------
LOOP: cpu time 46.9571: real time 47.0052
eigenvalue-minimisations : 10368
total energy-change (2. order) :-0.1297998E+02 (-0.8585932E+00)
number of electron 208.0000002 magnetization 9.9391549
augmentation part 4.9209672 magnetization 9.4339116
Broyden mixing:
rms(total) = 0.11260E+01 rms(broyden)= 0.11260E+01
rms(prec ) = 0.11291E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3486
2.4933 0.9592 0.5932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 476.92301309
Ewald energy TEWEN = -9577.65957769
-Hartree energ DENC = -3819.28535410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -370.53744552
PAW double counting = 19049.77311761 -17933.67041751
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -475.14853115
atomic energy EATOM = 12401.53335852
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -248.07183674 eV
energy without entropy = -248.07183674 energy(sigma->0) = -248.07183674
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 0.1414: real time 0.1451
SETDIJ: cpu time 1.0047: real time 1.0049
EDDIAG: cpu time 5.9359: real time 5.9391
RMM-DIIS: cpu time 36.2518: real time 36.2666
ORTHCH: cpu time 0.4824: real time 0.4824
CHARGE: cpu time 3.2945: real time 3.3044
MIXING: cpu time 0.0053: real time 0.0053
--------------------------------------------
LOOP: cpu time 47.1161: real time 47.1478
eigenvalue-minimisations : 10368
total energy-change (2. order) :-0.9633431E+01 (-0.9386795E+00)
number of electron 208.0000002 magnetization 7.2341521
augmentation part 4.8458616 magnetization 6.9068175
Broyden mixing:
rms(total) = 0.51071E+00 rms(broyden)= 0.51069E+00
rms(prec ) = 0.51598E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3112
2.4424 1.3551 0.8216 0.6258
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 476.92301309
Ewald energy TEWEN = -9577.65957769
-Hartree energ DENC = -3820.94967875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -374.04824050
PAW double counting = 20026.14600459 -18910.38763057
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -479.26251614
atomic energy EATOM = 12401.53335852
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -257.70526746 eV
energy without entropy = -257.70526746 energy(sigma->0) = -257.70526746
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 0.1435: real time 0.1506
SETDIJ: cpu time 1.0030: real time 1.0031
EDDIAG: cpu time 5.9476: real time 5.9502
RMM-DIIS: cpu time 35.9804: real time 35.9848
ORTHCH: cpu time 0.4695: real time 0.4695
CHARGE: cpu time 3.3856: real time 3.3867
MIXING: cpu time 0.0067: real time 0.0067
--------------------------------------------
LOOP: cpu time 46.9363: real time 46.9516
eigenvalue-minimisations : 10368
total energy-change (2. order) :-0.4250388E+01 (-0.6231726E+00)
number of electron 208.0000002 magnetization 2.1410544
augmentation part 4.9206984 magnetization 1.9481738
Broyden mixing:
rms(total) = 0.33870E+00 rms(broyden)= 0.33867E+00
rms(prec ) = 0.34176E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5177
2.6771 2.4506 1.0141 0.8079 0.6388
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 476.92301309
Ewald energy TEWEN = -9577.65957769
-Hartree energ DENC = -3801.72394351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -376.98063485
PAW double counting = 19748.07166705 -18632.10665766
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -500.01288088
atomic energy EATOM = 12401.53335852
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -261.95565592 eV
energy without entropy = -261.95565592 energy(sigma->0) = -261.95565592
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 0.1444: real time 0.1475
SETDIJ: cpu time 1.0148: real time 1.0149
EDDIAG: cpu time 6.1310: real time 6.1334
RMM-DIIS: cpu time 36.5080: real time 36.5254
ORTHCH: cpu time 0.4680: real time 0.4681
CHARGE: cpu time 3.4051: real time 3.4079
MIXING: cpu time 0.0064: real time 0.0064
--------------------------------------------
LOOP: cpu time 47.6776: real time 47.7036
eigenvalue-minimisations : 10376
total energy-change (2. order) :-0.9189497E+00 (-0.1738678E+00)
number of electron 208.0000002 magnetization 0.8205459
augmentation part 4.9999375 magnetization 0.7793369
Broyden mixing:
rms(total) = 0.15650E+00 rms(broyden)= 0.15644E+00
rms(prec ) = 0.16324E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5890
3.6537 2.5614 1.2012 0.8092 0.6542 0.6542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 476.92301309
Ewald energy TEWEN = -9577.65957769
-Hartree energ DENC = -3783.01673611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -378.70347253
PAW double counting = 19538.85764006 -18422.75009445
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -518.05873647
atomic energy EATOM = 12401.53335852
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -262.87460557 eV
energy without entropy = -262.87460557 energy(sigma->0) = -262.87460557
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
POTLOK: cpu time 0.1477: real time 0.1554
SETDIJ: cpu time 1.0167: real time 1.0169
EDDIAG: cpu time 6.0220: real time 6.0239
RMM-DIIS: cpu time 36.2125: real time 36.2169
ORTHCH: cpu time 0.4698: real time 0.4699
CHARGE: cpu time 3.2677: real time 3.2743
MIXING: cpu time 0.0058: real time 0.0057
--------------------------------------------
LOOP: cpu time 47.1422: real time 47.1630
eigenvalue-minimisations : 10381
total energy-change (2. order) :-0.9818111E-01 (-0.1752901E-01)
number of electron 208.0000002 magnetization 0.3187068
augmentation part 4.9504677 magnetization 0.2980786
Broyden mixing:
rms(total) = 0.63249E-01 rms(broyden)= 0.63232E-01
rms(prec ) = 0.68137E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6368
4.4720 2.5763 1.2570 1.0531 0.7896 0.6549 0.6549
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 476.92301309
Ewald energy TEWEN = -9577.65957769
-Hartree energ DENC = -3786.57463719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -378.57037304
PAW double counting = 19491.10953080 -18375.03089632
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -514.70320486
atomic energy EATOM = 12401.53335852
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -262.97278668 eV
energy without entropy = -262.97278668 energy(sigma->0) = -262.97278668
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
POTLOK: cpu time 0.1387: real time 0.1426
SETDIJ: cpu time 0.9857: real time 0.9859
EDDIAG: cpu time 5.9671: real time 5.9705
RMM-DIIS: cpu time 35.8996: real time 35.9270
ORTHCH: cpu time 0.4719: real time 0.4720
CHARGE: cpu time 3.2747: real time 3.2774
MIXING: cpu time 0.0063: real time 0.0063
--------------------------------------------
LOOP: cpu time 46.7440: real time 46.7817
eigenvalue-minimisations : 10377
total energy-change (2. order) :-0.8722568E-02 (-0.3844041E-02)
number of electron 208.0000002 magnetization 0.0907388
augmentation part 4.9259598 magnetization 0.0813079
Broyden mixing:
rms(total) = 0.31906E-01 rms(broyden)= 0.31896E-01
rms(prec ) = 0.33467E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5917
4.7577 2.4751 1.2979 1.2979 0.8031 0.8031 0.6494 0.6494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 476.92301309
Ewald energy TEWEN = -9577.65957769
-Hartree energ DENC = -3789.86514501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -378.45364318
PAW double counting = 19495.69948663 -18379.62756439
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -511.53143723
atomic energy EATOM = 12401.53335852
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -262.98150925 eV
energy without entropy = -262.98150925 energy(sigma->0) = -262.98150925
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
POTLOK: cpu time 0.1442: real time 0.1514
SETDIJ: cpu time 0.9863: real time 0.9865
EDDIAG: cpu time 5.9596: real time 5.9617
RMM-DIIS: cpu time 35.9613: real time 35.9656
ORTHCH: cpu time 0.4698: real time 0.4699
CHARGE: cpu time 3.2795: real time 3.2808
MIXING: cpu time 0.0064: real time 0.0064
--------------------------------------------
LOOP: cpu time 46.8071: real time 46.8222
eigenvalue-minimisations : 10389
total energy-change (2. order) :-0.2007514E-02 (-0.7131368E-03)
number of electron 208.0000002 magnetization 0.0324994
augmentation part 4.9262351 magnetization 0.0317435
Broyden mixing:
rms(total) = 0.15567E-01 rms(broyden)= 0.15564E-01
rms(prec ) = 0.16362E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5766
4.8728 2.1687 2.1687 1.1728 1.0323 0.8094 0.6949 0.6347 0.6347
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 476.92301309
Ewald energy TEWEN = -9577.65957769
-Hartree energ DENC = -3790.69726778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -378.42105573
PAW double counting = 19538.55082997 -18422.47349591
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -510.73932125
atomic energy EATOM = 12401.53335852
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -262.98351676 eV
energy without entropy = -262.98351676 energy(sigma->0) = -262.98351676
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
POTLOK: cpu time 0.1389: real time 0.1422
SETDIJ: cpu time 0.9863: real time 0.9864
EDDIAG: cpu time 5.9659: real time 5.9692
RMM-DIIS: cpu time 36.9795: real time 36.9862
ORTHCH: cpu time 0.4710: real time 0.4710
CHARGE: cpu time 3.2693: real time 3.2713
MIXING: cpu time 0.0063: real time 0.0063
--------------------------------------------
LOOP: cpu time 47.8172: real time 47.8326
eigenvalue-minimisations : 10571
total energy-change (2. order) :-0.1920891E-03 (-0.9954746E-04)
number of electron 208.0000002 magnetization 0.0028434
augmentation part 4.9244834 magnetization 0.0021600
Broyden mixing:
rms(total) = 0.71759E-02 rms(broyden)= 0.71750E-02
rms(prec ) = 0.74882E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5926
4.9537 2.4169 2.4169 1.3859 1.1160 0.8956 0.7683 0.7141 0.6294 0.6294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 476.92301309
Ewald energy TEWEN = -9577.65957769
-Hartree energ DENC = -3791.29662999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -378.38490011
PAW double counting = 19557.77273687 -18441.69300020
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -510.17870934
atomic energy EATOM = 12401.53335852
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -262.98370885 eV
energy without entropy = -262.98370885 energy(sigma->0) = -262.98370885
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
POTLOK: cpu time 0.1841: real time 0.1909
SETDIJ: cpu time 0.9688: real time 0.9689
EDDIAG: cpu time 6.0412: real time 6.0419
RMM-DIIS: cpu time 35.8956: real time 35.9000
ORTHCH: cpu time 0.4711: real time 0.4711
CHARGE: cpu time 3.2561: real time 3.2572
MIXING: cpu time 0.0071: real time 0.0071
--------------------------------------------
LOOP: cpu time 46.8240: real time 46.8372
eigenvalue-minimisations : 10362
total energy-change (2. order) :-0.1003995E-03 (-0.2995174E-04)
number of electron 208.0000002 magnetization 0.0017231
augmentation part 4.9252483 magnetization 0.0019264
Broyden mixing:
rms(total) = 0.26229E-02 rms(broyden)= 0.26222E-02
rms(prec ) = 0.27369E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5500
4.9627 2.4769 2.4769 1.4417 1.2158 0.9920 0.7757 0.7757 0.6536 0.6394
0.6394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 476.92301309
Ewald energy TEWEN = -9577.65957769
-Hartree energ DENC = -3791.50454539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -378.37287392
PAW double counting = 19559.63890667 -18443.55129065
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -509.99079988
atomic energy EATOM = 12401.53335852
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -262.98380925 eV
energy without entropy = -262.98380925 energy(sigma->0) = -262.98380925
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
POTLOK: cpu time 0.1402: real time 0.1439
SETDIJ: cpu time 0.9871: real time 0.9873
EDDIAG: cpu time 5.9634: real time 5.9653
RMM-DIIS: cpu time 31.5446: real time 31.5594
ORTHCH: cpu time 0.4700: real time 0.4701
CHARGE: cpu time 3.2539: real time 3.2565
MIXING: cpu time 0.0069: real time 0.0069
--------------------------------------------
LOOP: cpu time 42.3662: real time 42.3895
eigenvalue-minimisations : 8726
total energy-change (2. order) :-0.1918355E-04 (-0.4574592E-05)
number of electron 208.0000002 magnetization 0.0002624
augmentation part 4.9255564 magnetization 0.0001890
Broyden mixing:
rms(total) = 0.11143E-02 rms(broyden)= 0.11141E-02
rms(prec ) = 0.11869E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5247
4.9704 2.4137 2.4137 1.8619 1.2268 1.0968 0.9363 0.7478 0.7478 0.6252
0.6252 0.6306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 476.92301309
Ewald energy TEWEN = -9577.65957769
-Hartree energ DENC = -3791.50459479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -378.37264899
PAW double counting = 19557.44728118 -18441.35872645
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -509.99193332
atomic energy EATOM = 12401.53335852
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -262.98382843 eV
energy without entropy = -262.98382843 energy(sigma->0) = -262.98382843
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
POTLOK: cpu time 0.1420: real time 0.1511
SETDIJ: cpu time 0.9851: real time 0.9853
EDDIAG: cpu time 5.9588: real time 5.9611
RMM-DIIS: cpu time 24.5767: real time 24.5796
ORTHCH: cpu time 0.4717: real time 0.4727
--------------------------------------------
LOOP: cpu time 32.1358: real time 32.1520
eigenvalue-minimisations : 6614
total energy-change (2. order) :-0.3799481E-05 (-0.8723252E-06)
number of electron 208.0000002 magnetization 0.0002624
augmentation part 4.9255564 magnetization 0.0001890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 476.92301309
Ewald energy TEWEN = -9577.65957769
-Hartree energ DENC = -3791.44242907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -378.37511272
PAW double counting = 19555.88899243 -18439.80041164
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -510.05166516
atomic energy EATOM = 12401.53335852
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -262.98383223 eV
energy without entropy = -262.98383223 energy(sigma->0) = -262.98383223
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.4024 1.1823 0.7215
(the norm of the test charge is 1.0000)
1 -62.0665 2 -62.0665 3 -62.0665 4 -62.0665 5 -62.0446
6 -62.0446 7 -62.0446 8 -62.0446 9 -42.3752 10 -42.3752
11 -42.3752 12 -42.3752 13 -69.8246 14 -69.8246 15 -69.8246
16 -69.8246 17 -70.4799 18 -70.4799 19 -70.4799 20 -70.4799
21 -70.5381 22 -70.5381 23 -70.5381 24 -70.5381 25 -69.7943
26 -69.7943 27 -69.7943 28 -69.7943 29 -69.8573 30 -69.8573
31 -69.8573 32 -69.8573 33 -69.8321 34 -69.8321 35 -69.8321
36 -69.8321
E-fermi : 4.3860 XC(G=0): -10.7319 alpha+bet :-11.1866
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -14.4230 1.00000
3 -14.2519 1.00000
4 -14.1184 1.00000
5 -13.5458 1.00000
6 -13.5455 1.00000
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24 -11.9538 1.00000
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27 -5.6303 1.00000
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53 0.4524 1.00000
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55 0.6409 1.00000
56 0.7326 1.00000
57 0.8428 1.00000
58 0.8542 1.00000
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60 0.8943 1.00000
61 0.9489 1.00000
62 1.0346 1.00000
63 1.0745 1.00000
64 1.0856 1.00000
65 1.1337 1.00000
66 1.3820 1.00000
67 1.5513 1.00000
68 1.5713 1.00000
69 1.6717 1.00000
70 1.6904 1.00000
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73 1.8293 1.00000
74 2.0860 1.00000
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88 3.0422 1.00000
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93 3.3165 1.00000
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95 3.4294 1.00000
96 3.4790 1.00000
97 3.5005 1.00000
98 3.5133 1.00000
99 3.5969 1.00000
100 3.6093 1.00000
101 3.6210 1.00000
102 3.6945 1.00000
103 3.9145 1.00000
104 4.1084 1.00000
105 6.0652 0.00000
106 6.0885 0.00000
107 7.0485 0.00000
108 7.1854 0.00000
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111 7.5018 0.00000
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113 7.7867 0.00000
114 7.7874 0.00000
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116 7.9566 0.00000
117 8.1328 0.00000
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122 8.8566 0.00000
123 8.8865 0.00000
124 9.1991 0.00000
125 9.4536 0.00000
126 9.5924 0.00000
127 9.7011 0.00000
128 9.7689 0.00000
129 9.8005 0.00000
130 10.0163 0.00000
131 10.3521 0.00000
132 10.7275 0.00000
133 10.8408 0.00000
134 10.9302 0.00000
135 10.9585 0.00000
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139 11.1688 0.00000
140 11.3514 0.00000
141 11.3993 0.00000
142 11.5070 0.00000
143 11.5681 0.00000
144 11.8151 0.00000
k-point 2 : 0.2000 0.0000 0.0000
band No. band energies occupation
1 -14.4321 1.00000
2 -14.3085 1.00000
3 -14.1499 1.00000
4 -14.0142 1.00000
5 -13.4886 1.00000
6 -13.4869 1.00000
7 -13.2533 1.00000
8 -13.2258 1.00000
9 -13.1964 1.00000
10 -13.0052 1.00000
11 -12.9712 1.00000
12 -12.9448 1.00000
13 -12.8814 1.00000
14 -12.8262 1.00000
15 -12.8009 1.00000
16 -12.7946 1.00000
17 -12.7446 1.00000
18 -12.6296 1.00000
19 -12.3934 1.00000
20 -12.2868 1.00000
21 -12.1833 1.00000
22 -12.1299 1.00000
23 -12.0545 1.00000
24 -12.0329 1.00000
25 -5.6350 1.00000
26 -5.6261 1.00000
27 -5.6124 1.00000
28 -5.5911 1.00000
29 -5.3312 1.00000
30 -5.2664 1.00000
31 -3.3822 1.00000
32 -3.2151 1.00000
33 -2.2527 1.00000
34 -2.2499 1.00000
35 -2.0977 1.00000
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99 3.4939 1.00000
100 3.5236 1.00000
101 3.7158 1.00000
102 3.7368 1.00000
103 3.8661 1.00000
104 4.0909 1.00000
105 6.1428 0.00000
106 6.1968 0.00000
107 7.0694 0.00000
108 7.2112 0.00000
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110 7.5946 0.00000
111 7.6493 0.00000
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115 8.0660 0.00000
116 8.0936 0.00000
117 8.2569 0.00000
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120 8.3906 0.00000
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124 9.1619 0.00000
125 9.3550 0.00000
126 9.5509 0.00000
127 9.6321 0.00000
128 9.9648 0.00000
129 10.1055 0.00000
130 10.2131 0.00000
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132 10.5736 0.00000
133 10.6051 0.00000
134 10.7526 0.00000
135 10.7554 0.00000
136 10.7963 0.00000
137 10.8238 0.00000
138 10.8675 0.00000
139 11.0637 0.00000
140 11.1638 0.00000
141 11.2842 0.00000
142 11.5054 0.00000
143 11.7668 0.00000
144 11.7946 0.00000
k-point 3 : 0.4000 0.0000 0.0000
band No. band energies occupation
1 -14.1152 1.00000
2 -13.9920 1.00000
3 -13.8774 1.00000
4 -13.7280 1.00000
5 -13.6745 1.00000
6 -13.5345 1.00000
7 -13.4854 1.00000
8 -13.3502 1.00000
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10 -13.3141 1.00000
11 -13.1259 1.00000
12 -13.1122 1.00000
13 -12.9119 1.00000
14 -12.8882 1.00000
15 -12.8423 1.00000
16 -12.7874 1.00000
17 -12.6150 1.00000
18 -12.5003 1.00000
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20 -12.2868 1.00000
21 -12.2283 1.00000
22 -12.1846 1.00000
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24 -12.1656 1.00000
25 -5.6139 1.00000
26 -5.5998 1.00000
27 -5.5998 1.00000
28 -5.5693 1.00000
29 -4.6488 1.00000
30 -4.6274 1.00000
31 -3.8955 1.00000
32 -3.8393 1.00000
33 -1.6990 1.00000
34 -1.6977 1.00000
35 -1.4279 1.00000
36 -1.4238 1.00000
37 -1.2064 1.00000
38 -1.1926 1.00000
39 -1.1277 1.00000
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50 -0.3322 1.00000
51 -0.2645 1.00000
52 -0.2235 1.00000
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62 0.8390 1.00000
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65 1.0989 1.00000
66 1.1098 1.00000
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68 1.5660 1.00000
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70 1.6633 1.00000
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103 3.7390 1.00000
104 3.9392 1.00000
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140 11.0625 0.00000
141 11.3799 0.00000
142 11.3925 0.00000
143 12.2569 0.00000
144 12.4265 0.00000
k-point 4 : 0.0000 0.2000 0.0000
band No. band energies occupation
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2 -14.3068 1.00000
3 -14.1483 1.00000
4 -14.0122 1.00000
5 -13.4894 1.00000
6 -13.4887 1.00000
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10 -13.0654 1.00000
11 -12.9514 1.00000
12 -12.9487 1.00000
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16 -12.7891 1.00000
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18 -12.6047 1.00000
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20 -12.2898 1.00000
21 -12.2424 1.00000
22 -12.1210 1.00000
23 -12.0520 1.00000
24 -12.0205 1.00000
25 -5.7562 1.00000
26 -5.7212 1.00000
27 -5.5562 1.00000
28 -5.4094 1.00000
29 -5.3364 1.00000
30 -5.3153 1.00000
31 -3.3970 1.00000
32 -3.2051 1.00000
33 -2.1569 1.00000
34 -2.1515 1.00000
35 -2.0956 1.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
46.979 53.619 0.054 -0.126 0.048 0.045 -0.105 0.040
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 3.2514: real time 3.2520
FORLOC: cpu time 0.0141: real time 0.0141
FORNL : cpu time 12.9779: real time 12.9797
STRESS: cpu time 60.1848: real time 60.2060
FORCOR: cpu time 0.1287: real time 0.1310
FORHAR: cpu time 0.0253: real time 0.0271
MIXING: cpu time 0.0057: real time 0.0057
OFIELD: cpu time 0.0001: real time 0.0001
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 11
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7220
VDW_SR = 1.2170
rs18 = 1.0000
alpha6 = 14.0000
alpha8 = 16.0000
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -6.23885
E6 (eV) : -2.6957
E8 (eV) : -3.5432
% E8 : 56.79
FORVDW: cpu time 0.5958: real time 0.6049
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 476.92301 476.92301 476.92301
Ewald -3039.49992 -3006.49798 -3531.70353 -0.00000 -0.00000 0.00000
Hartree 1357.76545 1416.02374 1017.73430 -0.00000 -0.00000 -0.00000
E(xc) -1010.98572 -1009.57771 -1013.09318 0.00000 -0.00000 -0.00000
Local -1479.73538 -1579.02369 -666.26584 -0.00000 -0.00000 -0.00000
n-local -2.90441 -9.51192 -1.25161 -0.03170 -0.00053 0.00353
augment -35.02263 -33.87272 -37.39336 -0.00000 0.00000 0.00000
Kinetic 3749.54364 3761.36779 3771.65411 0.21487 0.00404 -0.01466
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -4.67684 -4.69404 -4.29283 0.00000 0.00000 -0.00000
-------------------------------------------------------------------------------------
Total 11.40721 11.13649 12.31107 0.00000 0.00000 0.00000
in kB 36.83427 35.96011 39.75288 0.00000 0.00000 0.00000
external pressure = 37.52 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 520.00
volume of cell : 496.18
direct lattice vectors reciprocal lattice vectors
5.468150760 0.000000000 0.000000000 0.182877182 0.000000000 0.000000000
0.000000000 5.474993760 0.000000000 0.000000000 0.182648610 0.000000000
0.000000000 0.000000000 16.573484000 0.000000000 0.000000000 0.060337344
length of vectors
5.468150760 5.474993760 16.573484000 0.182877182 0.182648610 0.060337344
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.300E+02 0.239E+02 -.331E+02 -.322E+02 -.261E+02 0.388E+02 0.207E+01 0.201E+01 -.531E+01 -.200E-03 -.101E-03 0.403E-03
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0.612E+00 -.611E+00 -.266E+02 0.708E-01 0.495E+01 0.308E+02 -.662E+00 -.424E+01 -.407E+01 -.378E-04 -.236E-04 0.605E-03
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-----------------------------------------------------------------------------------------------
0.199E-10 0.778E+02 0.627E-06 0.967E-13 -.266E-14 -.160E-12 0.178E-14 -.778E+02 0.355E-14 0.107E-12 -.114E-02 0.467E-11
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.12277 0.08148 1.27172 -0.065849 -0.126914 0.242415
5.34538 2.81898 15.30176 0.065849 -0.126914 -0.242415
2.61130 2.81898 1.27172 0.065849 -0.126914 0.242415
2.85685 0.08148 15.30176 -0.065849 -0.126914 -0.242415
5.34219 0.15526 7.01363 0.077933 -0.128984 -0.258707
0.12597 2.89276 9.55985 -0.077933 -0.128984 0.258707
2.86004 2.89276 7.01363 -0.077933 -0.128984 -0.258707
2.60811 0.15526 9.55985 0.077933 -0.128984 0.258707
2.71156 5.42772 4.13689 0.002828 -0.123239 -0.005834
2.75660 2.69023 12.43659 -0.002828 -0.123239 0.005834
0.02252 2.69023 4.13689 -0.002828 -0.123239 -0.005834
5.44563 5.42772 12.43659 0.002828 -0.123239 0.005834
5.03752 2.34378 5.92464 -0.062287 -0.050390 0.284881
0.43063 5.08128 10.64884 0.062287 -0.050390 -0.284881
3.16470 5.08128 5.92464 0.062287 -0.050390 0.284881
2.30345 2.34378 10.64884 -0.062287 -0.050390 -0.284881
1.49808 3.69030 4.46979 0.227579 0.097844 0.098010
3.97007 0.95280 12.10369 -0.227579 0.097844 -0.098010
1.23599 0.95280 4.46979 -0.227579 0.097844 0.098010
4.23216 3.69030 12.10369 0.227579 0.097844 -0.098010
4.29468 4.00264 3.80431 -0.151588 0.215945 -0.071270
1.17347 1.26514 12.76917 0.151588 0.215945 0.071270
3.90755 1.26514 3.80431 0.151588 0.215945 -0.071270
1.56060 4.00264 12.76917 -0.151588 0.215945 0.071270
5.06384 5.00670 14.22731 -0.034345 -0.072268 0.285646
0.40431 2.26920 2.34617 0.034345 -0.072268 -0.285646
3.13838 2.26920 14.22731 0.034345 -0.072268 0.285646
2.32977 5.00670 2.34617 -0.034345 -0.072268 -0.285646
4.03769 4.03100 0.01076 0.016712 0.096554 0.120979
1.43046 1.29350 16.56273 -0.016712 0.096554 -0.120979
4.16453 1.29350 0.01076 -0.016712 0.096554 0.120979
1.30362 4.03100 16.56273 0.016712 0.096554 -0.120979
4.16498 4.10612 8.29598 -0.013808 0.091451 0.126573
1.30317 1.36863 8.27751 0.013808 0.091451 -0.126573
4.03724 1.36863 8.29598 0.013808 0.091451 0.126573
1.43091 4.10612 8.27751 -0.013808 0.091451 -0.126573
-----------------------------------------------------------------------------------
total drift: 0.000000 0.003669 0.000001
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -269.2226834151 eV
energy without entropy= -269.2226834151 energy(sigma->0) = -269.22268342
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 1.1244: real time 1.1245
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.0187: real time 0.0205
FEWALD: cpu time 0.0013: real time 0.0022
GENKIN: cpu time 0.0998: real time 0.0998
ORTHCH: cpu time 4.6791: real time 4.6797
LOOP+: cpu time 990.4067: real time 991.0395
--------------------------------------- Iteration 2( 1) ---------------------------------------
POTLOK: cpu time 0.1414: real time 0.1437
SETDIJ: cpu time 0.9301: real time 0.9469
EDDAV: cpu time 55.3738: real time 55.4102
CHARGE: cpu time 3.2051: real time 3.2076
MIXING: cpu time 0.0050: real time 0.0050
--------------------------------------------
LOOP: cpu time 59.6554: real time 59.7135
eigenvalue-minimisations : 11088
total energy-change (2. order) :-0.2306085E+01 (-0.7069399E+01)
number of electron 208.0000001 magnetization -0.0000214
augmentation part 5.5785833 magnetization 0.0004849
free energy = -0.265289913856E+03 energy without entropy= -0.265289913856E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 2) ---------------------------------------
POTLOK: cpu time 0.1488: real time 0.1568
SETDIJ: cpu time 0.9477: real time 0.9478
EDDIAG: cpu time 5.9658: real time 5.9690
RMM-DIIS: cpu time 35.9987: real time 36.0031
ORTHCH: cpu time 0.4712: real time 0.4713
CHARGE: cpu time 3.1963: real time 3.1985
MIXING: cpu time 0.0057: real time 0.0057
--------------------------------------------
LOOP: cpu time 46.7342: real time 46.7522
eigenvalue-minimisations : 10368
total energy-change (2. order) : 0.1921270E+01 (-0.1114872E+01)
number of electron 208.0000001 magnetization -0.0000185
augmentation part 4.5237531 magnetization 0.0001722
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6802
0.6802
free energy = -0.263368644260E+03 energy without entropy= -0.263368644260E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 3) ---------------------------------------
POTLOK: cpu time 0.1408: real time 0.1435
SETDIJ: cpu time 0.9467: real time 0.9469
EDDIAG: cpu time 5.9690: real time 5.9711
RMM-DIIS: cpu time 36.1954: real time 36.2128
ORTHCH: cpu time 0.4715: real time 0.4716
CHARGE: cpu time 3.2027: real time 3.2040
MIXING: cpu time 0.0059: real time 0.0059
--------------------------------------------
LOOP: cpu time 46.9320: real time 46.9558
eigenvalue-minimisations : 10368
total energy-change (2. order) : 0.4282019E+00 (-0.3467500E-01)
number of electron 208.0000001 magnetization -0.0000099
augmentation part 4.6642308 magnetization 0.0001190
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6020
0.7631 2.4410
free energy = -0.262940442351E+03 energy without entropy= -0.262940442351E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 4) ---------------------------------------
POTLOK: cpu time 0.1846: real time 0.1923
SETDIJ: cpu time 0.7660: real time 0.9559
EDDIAG: cpu time 5.9201: real time 5.9427
RMM-DIIS: cpu time 35.3927: real time 35.5072
ORTHCH: cpu time 0.4668: real time 0.4678
CHARGE: cpu time 3.2134: real time 3.2254
MIXING: cpu time 0.0069: real time 0.0069
--------------------------------------------
LOOP: cpu time 45.9506: real time 46.2983
eigenvalue-minimisations : 10368
total energy-change (2. order) : 0.6020505E-01 (-0.2362736E-01)
number of electron 208.0000001 magnetization -0.0000081
augmentation part 4.7329842 magnetization -0.0000221
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3498
2.3439 0.9875 0.7180
free energy = -0.262880237300E+03 energy without entropy= -0.262880237300E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 5) ---------------------------------------
POTLOK: cpu time 0.1444: real time 0.1468
SETDIJ: cpu time 0.9464: real time 0.9474
EDDIAG: cpu time 5.9189: real time 5.9407
RMM-DIIS: cpu time 35.4243: real time 35.5655
ORTHCH: cpu time 0.4689: real time 0.4700
CHARGE: cpu time 3.3401: real time 3.3437
MIXING: cpu time 0.0068: real time 0.0068
--------------------------------------------
LOOP: cpu time 46.2497: real time 46.4210
eigenvalue-minimisations : 10384
total energy-change (2. order) : 0.7332368E-02 (-0.3493426E-02)
number of electron 208.0000001 magnetization -0.0000070
augmentation part 4.7499973 magnetization 0.0000040
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1944
2.2604 1.0630 0.7270 0.7270
free energy = -0.262872904931E+03 energy without entropy= -0.262872904931E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 6) ---------------------------------------
POTLOK: cpu time 0.1491: real time 0.1567
SETDIJ: cpu time 0.9738: real time 0.9750
EDDIAG: cpu time 6.1116: real time 6.1350
RMM-DIIS: cpu time 36.1323: real time 36.2308
ORTHCH: cpu time 0.4716: real time 0.4720
CHARGE: cpu time 3.1988: real time 3.2043
MIXING: cpu time 0.0063: real time 0.0062
--------------------------------------------
LOOP: cpu time 47.0434: real time 47.1800
eigenvalue-minimisations : 10368
total energy-change (2. order) : 0.1114289E-02 (-0.2599098E-03)
number of electron 208.0000001 magnetization -0.0000045
augmentation part 4.7666941 magnetization 0.0000065
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3320
2.3092 1.6958 1.2320 0.7356 0.6873
free energy = -0.262871790643E+03 energy without entropy= -0.262871790643E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 7) ---------------------------------------
POTLOK: cpu time 0.1412: real time 0.1453
SETDIJ: cpu time 0.9456: real time 0.9464
EDDIAG: cpu time 5.9492: real time 5.9669
RMM-DIIS: cpu time 36.6519: real time 36.7293
ORTHCH: cpu time 0.4683: real time 0.4686
CHARGE: cpu time 3.1996: real time 3.2046
MIXING: cpu time 0.0062: real time 0.0062
--------------------------------------------
LOOP: cpu time 47.3619: real time 47.4674
eigenvalue-minimisations : 10421
total energy-change (2. order) :-0.1496507E-03 (-0.4985864E-04)
number of electron 208.0000001 magnetization -0.0000029
augmentation part 4.7756004 magnetization -0.0000081
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3683
2.7129 2.0691 1.2173 0.7493 0.7493 0.7119
free energy = -0.262871940294E+03 energy without entropy= -0.262871940294E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 8) ---------------------------------------
POTLOK: cpu time 0.1302: real time 0.1554
SETDIJ: cpu time 0.9473: real time 0.9475
EDDIAG: cpu time 5.9696: real time 5.9718
RMM-DIIS: cpu time 35.1754: real time 35.1906
ORTHCH: cpu time 0.4682: real time 0.4685
--------------------------------------------
LOOP: cpu time 42.6919: real time 42.7361
eigenvalue-minimisations : 10078
total energy-change (2. order) :-0.2103927E-05 (-0.9651856E-05)
number of electron 208.0000001 magnetization -0.0000029
augmentation part 4.7756004 magnetization -0.0000081
free energy = -0.262871942398E+03 energy without entropy= -0.262871942398E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.4024 1.1823 0.7215
(the norm of the test charge is 1.0000)
1 -62.6381 2 -62.6381 3 -62.6381 4 -62.6381 5 -62.6080
6 -62.6080 7 -62.6080 8 -62.6080 9 -43.1839 10 -43.1839
11 -43.1839 12 -43.1839 13 -70.2798 14 -70.2798 15 -70.2798
16 -70.2798 17 -70.9598 18 -70.9598 19 -70.9598 20 -70.9598
21 -71.0100 22 -71.0100 23 -71.0100 24 -71.0100 25 -70.2618
26 -70.2618 27 -70.2618 28 -70.2618 29 -70.1813 30 -70.1813
31 -70.1813 32 -70.1813 33 -70.1454 34 -70.1454 35 -70.1454
36 -70.1454
E-fermi : 3.8387 XC(G=0): -10.5075 alpha+bet :-10.6800
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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k-point 2 : 0.2000 0.0000 0.0000
band No. band energies occupation
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k-point 3 : 0.4000 0.0000 0.0000
band No. band energies occupation
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3 -14.0310 1.00000
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k-point 4 : 0.0000 0.2000 0.0000
band No. band energies occupation
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k-point 5 : 0.2000 0.2000 0.0000
band No. band energies occupation
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
47.261 53.944 0.046 -0.105 0.041 0.038 -0.087 0.034
53.944 61.587 0.052 -0.120 0.047 0.043 -0.099 0.038
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0.003 0.003 -0.004 0.000 0.004 -0.003 0.000 0.003
pseudopotential strength for first ion, spin component: 2
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53.944 61.587 0.052 -0.120 0.047 0.043 -0.099 0.038
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 3.1994: real time 3.2042
FORLOC: cpu time 0.0143: real time 0.0143
FORNL : cpu time 12.7600: real time 12.7712
STRESS: cpu time 59.5115: real time 59.5392
FORCOR: cpu time 0.1296: real time 0.1323
FORHAR: cpu time 0.0254: real time 0.0273
MIXING: cpu time 0.0050: real time 0.0050
OFIELD: cpu time 0.0001: real time 0.0001
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
Edisp (eV) -6.02862
E6 (eV) : -2.5614
E8 (eV) : -3.4672
% E8 : 57.51
FORVDW: cpu time 0.4962: real time 0.4985
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 455.32327 455.32327 455.32327
Ewald -3009.43757 -2971.39942 -3476.67702 0.00000 -0.00000 0.00000
Hartree 1362.13254 1418.36111 1040.52741 -0.00000 -0.00000 -0.00000
E(xc) -1002.90702 -1001.79472 -1005.11039 0.00000 -0.00000 -0.00000
Local -1495.18333 -1595.64364 -725.72463 0.00000 -0.00000 -0.00000
n-local -16.25739 -21.28042 -14.99792 -0.04146 -0.00078 0.00399
augment -35.48948 -34.53106 -37.69761 -0.00000 0.00000 0.00000
Kinetic 3726.08844 3737.08090 3746.42399 0.10851 0.00425 -0.01676
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -4.26640 -4.29632 -3.95743 0.00000 -0.00000 -0.00000
-------------------------------------------------------------------------------------
Total -19.99694 -18.18030 -21.89033 0.00000 0.00000 0.00000
in kB -61.64642 -56.04608 -67.48334 0.00000 0.00000 0.00000
external pressure = -61.73 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 520.00
volume of cell : 519.72
direct lattice vectors reciprocal lattice vectors
5.551739662 0.000000000 0.000000000 0.180123720 0.000000000 0.000000000
0.000000000 5.556701020 0.000000000 0.000000000 0.179962895 0.000000000
0.000000000 0.000000000 16.846909125 0.000000000 0.000000000 0.059358069
length of vectors
5.551739662 5.556701020 16.846909125 0.180123720 0.179962895 0.059358069
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.287E+02 0.231E+02 -.316E+02 -.307E+02 -.250E+02 0.367E+02 0.214E+01 0.209E+01 -.565E+01 -.189E-02 -.666E-03 -.114E-03
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-----------------------------------------------------------------------------------------------
0.335E-11 0.687E+02 0.122E-07 0.855E-13 -.773E-13 0.256E-12 0.155E-14 -.687E+02 -.400E-14 0.381E-12 -.198E-01 0.106E-10
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.12142 0.07648 1.30459 0.175811 0.143153 -0.608848
5.43032 2.85483 15.54232 -0.175811 0.143153 0.608848
2.65445 2.85483 1.30459 -0.175811 0.143153 -0.608848
2.89729 0.07648 15.54232 0.175811 0.143153 0.608848
5.42767 0.15126 7.11665 -0.179048 0.145278 0.599885
0.12407 2.92961 9.73025 0.179048 0.145278 -0.599885
2.89994 2.92961 7.11665 0.179048 0.145278 0.599885
2.65180 0.15126 9.73025 -0.179048 0.145278 -0.599885
2.75314 5.50269 4.20485 -0.035809 0.602587 0.019478
2.79860 2.72434 12.64206 0.035809 0.602587 -0.019478
0.02273 2.72434 4.20485 0.035809 0.602587 0.019478
5.52901 5.50269 12.64206 -0.035809 0.602587 -0.019478
5.11148 2.37629 6.03635 0.186007 0.144526 -1.001300
0.44026 5.15464 10.81056 -0.186007 0.144526 1.001300
3.21613 5.15464 6.03635 -0.186007 0.144526 -1.001300
2.33561 2.37629 10.81056 0.186007 0.144526 1.001300
1.53213 3.75016 4.54834 -0.767257 -0.391784 -0.225530
4.01961 0.97181 12.29857 0.767257 -0.391784 0.225530
1.24374 0.97181 4.54834 0.767257 -0.391784 -0.225530
4.30800 3.75016 12.29857 -0.767257 -0.391784 0.225530
4.35290 4.07295 3.86358 0.633524 -0.666900 0.252152
1.19884 1.29460 12.98333 -0.633524 -0.666900 -0.252152
3.97471 1.29460 3.86358 -0.633524 -0.666900 0.252152
1.57703 4.07295 12.98333 0.633524 -0.666900 -0.252152
5.13957 5.07788 14.47604 0.140195 0.169964 -0.982897
0.41217 2.29953 2.37087 -0.140195 0.169964 0.982897
3.18804 2.29953 14.47604 -0.140195 0.169964 -0.982897
2.36370 5.07788 2.37087 0.140195 0.169964 0.982897
4.10023 4.09588 0.01687 0.012613 -0.072839 -0.034877
1.45151 1.31753 16.83004 -0.012613 -0.072839 0.034877
4.22737 1.31753 0.01687 -0.012613 -0.072839 -0.034877
1.32436 4.09588 16.83004 0.012613 -0.072839 0.034877
4.22797 4.17188 8.43905 -0.012177 -0.073986 -0.035835
1.32376 1.39353 8.40786 0.012177 -0.073986 0.035835
4.09963 1.39353 8.43905 0.012177 -0.073986 -0.035835
1.45211 4.17188 8.40786 -0.012177 -0.073986 0.035835
-----------------------------------------------------------------------------------
total drift: 0.000000 0.001836 0.000000
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -268.9005578814 eV
energy without entropy= -268.9005578814 energy(sigma->0) = -268.90055788
d Force =-0.9829593E-01[-0.305E+00, 0.109E+00] d Energy =-0.3221255E+00 0.224E+00
d Force = 0.2754707E+02[ 0.264E+02, 0.287E+02] d Ewald =-0.1201868E+03 0.148E+03
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 1.0888: real time 1.0905
--------------------------------------------------------------------------------------------------------
Steepest descent step on ions:
trial-energy change: 0.322126 1 .order 0.293987 -0.650609 1.238583
(g-gl).g = 0.651E+00 g.g = 0.651E+00 gl.gl = 0.000E+00
g(Force) = 0.107E+00 g(Stress)= 0.544E+00 ortho = 0.000E+00
gamma = 0.00000
trial = 1.00000
opt step = 0.32479 (harmonic = 0.34438) maximal distance =0.00447566
next E = -269.327374 (d E = -0.10469)
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.0179: real time 0.0202
FEWALD: cpu time 0.0010: real time 0.0019
GENKIN: cpu time 0.1000: real time 0.1000
ORTHCH: cpu time 4.6840: real time 4.6944
LOOP+: cpu time 466.1458: real time 467.1248
--------------------------------------- Iteration 3( 1) ---------------------------------------
POTLOK: cpu time 0.1348: real time 0.1484
SETDIJ: cpu time 0.9714: real time 0.9716
EDDAV: cpu time 52.4980: real time 52.5092
CHARGE: cpu time 3.2418: real time 3.2427
MIXING: cpu time 0.0054: real time 0.0054
--------------------------------------------
LOOP: cpu time 56.8515: real time 56.8774
eigenvalue-minimisations : 10368
total energy-change (2. order) :-0.1380059E+01 (-0.3268662E+01)
number of electron 208.0000001 magnetization -0.0000018
augmentation part 4.3574389 magnetization 0.0000042
free energy = -0.264251999707E+03 energy without entropy= -0.264251999707E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 2) ---------------------------------------
POTLOK: cpu time 0.1441: real time 0.1510
SETDIJ: cpu time 0.9759: real time 0.9761
EDDIAG: cpu time 5.9831: real time 5.9858
RMM-DIIS: cpu time 35.8617: real time 35.8680
ORTHCH: cpu time 0.4693: real time 0.4694
CHARGE: cpu time 3.2605: real time 3.2629
MIXING: cpu time 0.0058: real time 0.0058
--------------------------------------------
LOOP: cpu time 46.7003: real time 46.7190
eigenvalue-minimisations : 10368
total energy-change (2. order) : 0.8960645E+00 (-0.5130940E+00)
number of electron 208.0000001 magnetization -0.0000015
augmentation part 5.0329530 magnetization -0.0000053
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7067
0.7067
free energy = -0.263355935222E+03 energy without entropy= -0.263355935222E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 3) ---------------------------------------
POTLOK: cpu time 0.1393: real time 0.1423
SETDIJ: cpu time 0.9757: real time 0.9758
EDDIAG: cpu time 5.9702: real time 5.9727
RMM-DIIS: cpu time 36.2622: real time 36.2811
ORTHCH: cpu time 0.4720: real time 0.4721
CHARGE: cpu time 3.2580: real time 3.2616
MIXING: cpu time 0.0061: real time 0.0061
--------------------------------------------
LOOP: cpu time 47.0836: real time 47.1117
eigenvalue-minimisations : 10368
total energy-change (2. order) : 0.1659611E+00 (-0.1151904E-01)
number of electron 208.0000001 magnetization -0.0000008
augmentation part 4.9574163 magnetization -0.0000015
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6764
0.8171 2.5357
free energy = -0.263189974097E+03 energy without entropy= -0.263189974097E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 4) ---------------------------------------
POTLOK: cpu time 0.1554: real time 0.1602
SETDIJ: cpu time 0.9765: real time 0.9768
EDDIAG: cpu time 5.9640: real time 5.9684
RMM-DIIS: cpu time 35.9456: real time 36.0164
ORTHCH: cpu time 0.4700: real time 0.4701
CHARGE: cpu time 3.2666: real time 3.2700
MIXING: cpu time 0.0050: real time 0.0050
--------------------------------------------
LOOP: cpu time 46.7833: real time 46.8671
eigenvalue-minimisations : 10368
total energy-change (2. order) : 0.2725725E-01 (-0.1063778E-01)
number of electron 208.0000001 magnetization -0.0000007
augmentation part 4.8819663 magnetization -0.0000005
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3584
2.2532 0.9609 0.8609
free energy = -0.263162716850E+03 energy without entropy= -0.263162716850E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 5) ---------------------------------------
POTLOK: cpu time 0.1396: real time 0.1440
SETDIJ: cpu time 0.9756: real time 0.9759
EDDIAG: cpu time 5.9773: real time 5.9819
RMM-DIIS: cpu time 35.8780: real time 35.9307
ORTHCH: cpu time 0.4711: real time 0.4712
CHARGE: cpu time 3.2657: real time 3.2673
MIXING: cpu time 0.0061: real time 0.0061
--------------------------------------------
LOOP: cpu time 46.7134: real time 46.7771
eigenvalue-minimisations : 10368
total energy-change (2. order) : 0.4443465E-02 (-0.9760650E-03)
number of electron 208.0000001 magnetization -0.0000006
augmentation part 4.8910071 magnetization -0.0000008
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2217
2.1946 1.0215 0.8353 0.8353
free energy = -0.263158273384E+03 energy without entropy= -0.263158273384E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 6) ---------------------------------------
POTLOK: cpu time 0.1496: real time 0.1567
SETDIJ: cpu time 0.9740: real time 0.9741
EDDIAG: cpu time 5.9903: real time 5.9927
RMM-DIIS: cpu time 37.1946: real time 37.2015
ORTHCH: cpu time 0.4702: real time 0.4703
CHARGE: cpu time 3.2632: real time 3.2667
MIXING: cpu time 0.0052: real time 0.0052
--------------------------------------------
LOOP: cpu time 48.0471: real time 48.0672
eigenvalue-minimisations : 10474
total energy-change (2. order) : 0.2079217E-03 (-0.6587269E-04)
number of electron 208.0000001 magnetization -0.0000003
augmentation part 4.8815409 magnetization -0.0000004
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3639
2.3919 1.7198 1.1241 0.8274 0.7563
free energy = -0.263158065463E+03 energy without entropy= -0.263158065463E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 7) ---------------------------------------
POTLOK: cpu time 0.1400: real time 0.1441
SETDIJ: cpu time 0.9758: real time 0.9759
EDDIAG: cpu time 6.0081: real time 6.0121
RMM-DIIS: cpu time 35.5009: real time 35.5191
ORTHCH: cpu time 0.4702: real time 0.4702
CHARGE: cpu time 3.2594: real time 3.2620
MIXING: cpu time 0.0055: real time 0.0055
--------------------------------------------
LOOP: cpu time 46.3599: real time 46.3890
eigenvalue-minimisations : 10286
total energy-change (2. order) :-0.7042232E-04 (-0.3479942E-04)
number of electron 208.0000001 magnetization -0.0000002
augmentation part 4.8730281 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3971
2.7883 1.9023 1.2942 0.8365 0.8365 0.7246
free energy = -0.263158135885E+03 energy without entropy= -0.263158135885E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 8) ---------------------------------------
POTLOK: cpu time 0.1504: real time 0.1575
SETDIJ: cpu time 0.9745: real time 0.9747
EDDIAG: cpu time 5.9858: real time 5.9881
RMM-DIIS: cpu time 31.2430: real time 31.2512
ORTHCH: cpu time 0.4687: real time 0.4688
--------------------------------------------
LOOP: cpu time 38.8245: real time 38.8425
eigenvalue-minimisations : 8395
total energy-change (2. order) : 0.6495378E-05 (-0.3892175E-05)
number of electron 208.0000001 magnetization -0.0000002
augmentation part 4.8730281 magnetization -0.0000001
free energy = -0.263158129390E+03 energy without entropy= -0.263158129390E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.4024 1.1823 0.7215
(the norm of the test charge is 1.0000)
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36 -69.9320
E-fermi : 4.2029 XC(G=0): -10.6581 alpha+bet :-11.0186
spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 3.2452: real time 3.2456
FORLOC: cpu time 0.0132: real time 0.0132
FORNL : cpu time 12.8963: real time 12.9034
STRESS: cpu time 59.8281: real time 59.8893
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OFIELD: cpu time 0.0001: real time 0.0001
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
Edisp (eV) -6.16806
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% E8 : 57.02
FORVDW: cpu time 0.5747: real time 0.5772
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 469.76062 469.76062 469.76062
Ewald -3029.97915 -2995.15702 -3513.57523 0.00000 -0.00000 -0.00000
Hartree 1358.85624 1416.44441 1025.14748 -0.00000 -0.00000 -0.00000
E(xc) -1008.27192 -1006.96746 -1010.41266 0.00000 -0.00000 -0.00000
Local -1484.24189 -1584.01811 -685.91820 0.00000 -0.00000 0.00000
n-local -7.42333 -13.46261 -5.90922 -0.03574 -0.00049 0.00369
augment -35.21629 -34.13488 -37.52999 -0.00000 0.00000 0.00000
Kinetic 3741.52741 3753.05874 3763.02920 0.17872 0.00412 -0.01532
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -4.53584 -4.55740 -4.17565 -0.00000 -0.00000 0.00000
-------------------------------------------------------------------------------------
Total 0.47585 0.96630 0.41635 0.00000 0.00000 0.00000
in kB 1.51346 3.07337 1.32422 0.00000 0.00000 0.00000
external pressure = 1.97 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 520.00
volume of cell : 503.74
direct lattice vectors reciprocal lattice vectors
5.495299316 0.000000000 0.000000000 0.181973709 0.000000000 0.000000000
0.000000000 5.501531184 0.000000000 0.000000000 0.181767578 0.000000000
0.000000000 0.000000000 16.662288818 0.000000000 0.000000000 0.060015764
length of vectors
5.495299316 5.501531184 16.662288818 0.181973709 0.181767578 0.060015764
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.296E+02 0.236E+02 -.326E+02 -.317E+02 -.257E+02 0.381E+02 0.210E+01 0.204E+01 -.544E+01 0.105E-02 0.641E-03 -.118E-02
-.296E+02 0.236E+02 0.326E+02 0.317E+02 -.257E+02 -.381E+02 -.210E+01 0.204E+01 0.544E+01 -.105E-02 0.641E-03 0.118E-02
-.296E+02 0.236E+02 -.326E+02 0.317E+02 -.257E+02 0.381E+02 -.210E+01 0.204E+01 -.544E+01 -.105E-02 0.641E-03 -.118E-02
0.296E+02 0.236E+02 0.326E+02 -.317E+02 -.257E+02 -.381E+02 0.210E+01 0.204E+01 0.544E+01 0.105E-02 0.641E-03 0.118E-02
-.302E+02 0.251E+02 0.293E+02 0.324E+02 -.272E+02 -.346E+02 -.218E+01 0.212E+01 0.529E+01 0.248E-03 0.233E-03 0.115E-02
0.302E+02 0.251E+02 -.293E+02 -.324E+02 -.272E+02 0.346E+02 0.218E+01 0.212E+01 -.529E+01 -.248E-03 0.233E-03 -.115E-02
0.302E+02 0.251E+02 0.293E+02 -.324E+02 -.272E+02 -.346E+02 0.218E+01 0.212E+01 0.529E+01 -.248E-03 0.233E-03 0.115E-02
-.302E+02 0.251E+02 -.293E+02 0.324E+02 -.272E+02 0.346E+02 -.218E+01 0.212E+01 -.529E+01 0.248E-03 0.233E-03 -.115E-02
-.335E+01 0.751E+01 -.282E+01 0.321E+01 -.683E+01 0.285E+01 0.131E+00 -.537E+00 -.238E-01 -.251E-02 -.100E-03 -.466E-02
0.335E+01 0.751E+01 0.282E+01 -.321E+01 -.683E+01 -.285E+01 -.131E+00 -.537E+00 0.238E-01 0.251E-02 -.100E-03 0.466E-02
0.335E+01 0.751E+01 -.282E+01 -.321E+01 -.683E+01 0.285E+01 -.131E+00 -.537E+00 -.238E-01 0.251E-02 -.100E-03 -.466E-02
-.335E+01 0.751E+01 0.282E+01 0.321E+01 -.683E+01 -.285E+01 0.131E+00 -.537E+00 0.238E-01 -.251E-02 -.100E-03 0.466E-02
0.496E+01 -.669E+01 -.111E+03 -.635E+01 0.654E+01 0.127E+03 0.142E+01 0.174E+00 -.164E+02 0.161E-02 0.656E-03 -.465E-04
-.496E+01 -.669E+01 0.111E+03 0.635E+01 0.654E+01 -.127E+03 -.142E+01 0.174E+00 0.164E+02 -.161E-02 0.656E-03 0.465E-04
-.496E+01 -.669E+01 -.111E+03 0.635E+01 0.654E+01 0.127E+03 -.142E+01 0.174E+00 -.164E+02 -.161E-02 0.656E-03 -.465E-04
0.496E+01 -.669E+01 0.111E+03 -.635E+01 0.654E+01 -.127E+03 0.142E+01 0.174E+00 0.164E+02 0.161E-02 0.656E-03 0.465E-04
-.344E+02 0.312E+01 -.550E+02 0.473E+02 0.114E+01 0.608E+02 -.131E+02 -.434E+01 -.587E+01 0.195E-02 0.560E-03 -.357E-02
0.344E+02 0.312E+01 0.550E+02 -.473E+02 0.114E+01 -.608E+02 0.131E+02 -.434E+01 0.587E+01 -.195E-02 0.560E-03 0.357E-02
0.344E+02 0.312E+01 -.550E+02 -.473E+02 0.114E+01 0.608E+02 0.131E+02 -.434E+01 -.587E+01 -.195E-02 0.560E-03 -.357E-02
-.344E+02 0.312E+01 0.550E+02 0.473E+02 0.114E+01 -.608E+02 -.131E+02 -.434E+01 0.587E+01 0.195E-02 0.560E-03 0.357E-02
0.422E+01 -.327E+02 0.500E+02 -.119E+02 0.432E+02 -.559E+02 0.782E+01 -.106E+02 0.600E+01 -.898E-03 0.103E-02 -.344E-02
-.422E+01 -.327E+02 -.500E+02 0.119E+02 0.432E+02 0.559E+02 -.782E+01 -.106E+02 -.600E+01 0.898E-03 0.103E-02 0.344E-02
-.422E+01 -.327E+02 0.500E+02 0.119E+02 0.432E+02 -.559E+02 -.782E+01 -.106E+02 0.600E+01 0.898E-03 0.103E-02 -.344E-02
0.422E+01 -.327E+02 -.500E+02 -.119E+02 0.432E+02 0.559E+02 0.782E+01 -.106E+02 -.600E+01 -.898E-03 0.103E-02 0.344E-02
0.166E+01 -.244E+00 -.106E+03 -.239E+01 -.467E+00 0.123E+03 0.767E+00 0.726E+00 -.165E+02 -.331E-03 0.540E-03 0.403E-02
-.166E+01 -.244E+00 0.106E+03 0.239E+01 -.467E+00 -.123E+03 -.767E+00 0.726E+00 0.165E+02 0.331E-03 0.540E-03 -.403E-02
-.166E+01 -.244E+00 -.106E+03 0.239E+01 -.467E+00 0.123E+03 -.767E+00 0.726E+00 -.165E+02 0.331E-03 0.540E-03 0.403E-02
0.166E+01 -.244E+00 0.106E+03 -.239E+01 -.467E+00 -.123E+03 0.767E+00 0.726E+00 0.165E+02 -.331E-03 0.540E-03 -.403E-02
0.565E+00 -.459E+00 -.263E+02 0.163E+00 0.465E+01 0.303E+02 -.708E+00 -.415E+01 -.397E+01 0.157E-03 0.414E-03 -.105E-02
-.565E+00 -.459E+00 0.263E+02 -.163E+00 0.465E+01 -.303E+02 0.708E+00 -.415E+01 0.397E+01 -.157E-03 0.414E-03 0.105E-02
-.565E+00 -.459E+00 -.263E+02 -.163E+00 0.465E+01 0.303E+02 0.708E+00 -.415E+01 -.397E+01 -.157E-03 0.414E-03 -.105E-02
0.565E+00 -.459E+00 0.263E+02 0.163E+00 0.465E+01 -.303E+02 -.708E+00 -.415E+01 0.397E+01 0.157E-03 0.414E-03 0.105E-02
-.558E+00 -.558E+00 -.272E+02 -.120E+00 0.470E+01 0.314E+02 0.659E+00 -.411E+01 -.415E+01 -.786E-04 0.346E-03 -.240E-04
0.558E+00 -.558E+00 0.272E+02 0.120E+00 0.470E+01 -.314E+02 -.659E+00 -.411E+01 0.415E+01 0.786E-04 0.346E-03 0.240E-04
0.558E+00 -.558E+00 -.272E+02 0.120E+00 0.470E+01 0.314E+02 -.659E+00 -.411E+01 -.415E+01 0.786E-04 0.346E-03 -.240E-04
-.558E+00 -.558E+00 0.272E+02 -.120E+00 0.470E+01 -.314E+02 0.659E+00 -.411E+01 0.415E+01 -.786E-04 0.346E-03 0.240E-04
-----------------------------------------------------------------------------------------------
0.192E-10 0.747E+02 0.440E-06 -.260E-13 0.657E-13 -.391E-12 0.189E-14 -.747E+02 0.000E+00 -.380E-12 0.173E-01 -.115E-11
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.12231 0.07982 1.28248 0.020358 -0.032183 -0.055858
5.37299 2.83058 15.37981 -0.020358 -0.032183 0.055858
2.62534 2.83058 1.28248 -0.020358 -0.032183 -0.055858
2.86996 0.07982 15.37981 0.020358 -0.032183 0.055858
5.36997 0.15392 7.04700 -0.013575 -0.032839 0.042584
0.12532 2.90468 9.61529 0.013575 -0.032839 -0.042584
2.87297 2.90468 7.04700 0.013575 -0.032839 0.042584
2.62232 0.15392 9.61529 -0.013575 -0.032839 -0.042584
2.72506 5.45203 4.15896 -0.012398 0.144621 0.002358
2.77024 2.70127 12.50333 0.012398 0.144621 -0.002358
0.02259 2.70127 4.15896 0.012398 0.144621 0.002358
5.47271 5.45203 12.50333 -0.012398 0.144621 -0.002358
5.06152 2.35432 5.96103 0.026608 0.021283 -0.170180
0.43378 5.10509 10.70126 -0.026608 0.021283 0.170180
3.18143 5.10509 5.96103 -0.026608 0.021283 -0.170180
2.31387 2.35432 10.70126 0.026608 0.021283 0.170180
1.50922 3.70977 4.49534 -0.129703 -0.081903 -0.015809
3.98608 0.95901 12.16695 0.129703 -0.081903 0.015809
1.23843 0.95901 4.49534 0.129703 -0.081903 -0.015809
4.25687 3.70977 12.16695 -0.129703 -0.081903 0.015809
4.31354 4.02555 3.82354 0.133642 -0.101744 0.043016
1.18176 1.27478 12.83875 -0.133642 -0.101744 -0.043016
3.92941 1.27478 3.82354 -0.133642 -0.101744 0.043016
1.56589 4.02555 12.83875 0.133642 -0.101744 -0.043016
5.08843 5.02979 14.30820 0.028411 0.015897 -0.162919
0.40687 2.27903 2.35409 -0.028411 0.015897 0.162919
3.15452 2.27903 14.30820 -0.028411 0.015897 -0.162919
2.34078 5.02979 2.35409 0.028411 0.015897 0.162919
4.05801 4.05210 0.01279 0.016752 0.035328 0.064749
1.43729 1.30134 16.64950 -0.016752 0.035328 -0.064749
4.18494 1.30134 0.01279 -0.016752 0.035328 0.064749
1.31036 4.05210 16.64950 0.016752 0.035328 -0.064749
4.18544 4.12751 8.34249 -0.014885 0.031541 0.067761
1.30986 1.37674 8.31980 0.014885 0.031541 -0.067761
4.05751 1.37674 8.34249 0.014885 0.031541 0.067761
1.43779 4.12751 8.31980 -0.014885 0.031541 -0.067761
-----------------------------------------------------------------------------------
total drift: 0.000000 -0.004795 0.000000
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -269.3261932675 eV
energy without entropy= -269.3261932675 energy(sigma->0) = -269.32619327
d Force = 0.1130925E+00[ 0.255E-01, 0.201E+00] d Energy = 0.4256354E+00-0.313E+00
d Force =-0.1784751E+02[-0.184E+02,-0.173E+02] d Ewald = 0.8119703E+02-0.990E+02
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 1.1148: real time 1.1156
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.0253: real time 0.0270
FEWALD: cpu time 0.0012: real time 0.0021
GENKIN: cpu time 0.1033: real time 0.1033
ORTHCH: cpu time 4.6518: real time 4.6589
LOOP+: cpu time 461.5069: real time 461.8838
--------------------------------------- Iteration 4( 1) ---------------------------------------
POTLOK: cpu time 0.1374: real time 0.1462
SETDIJ: cpu time 0.9728: real time 0.9732
EDDAV: cpu time 65.5828: real time 65.6330
CHARGE: cpu time 3.2420: real time 3.2461
MIXING: cpu time 0.0059: real time 0.0060
--------------------------------------------
LOOP: cpu time 69.9410: real time 70.0045
eigenvalue-minimisations : 13536
total energy-change (2. order) : 0.9657976E-03 (-0.1455277E-03)
number of electron 208.0000001 magnetization -0.0000001
augmentation part 4.8716208 magnetization -0.0000003
free energy = -0.263157170087E+03 energy without entropy= -0.263157170087E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 2) ---------------------------------------
POTLOK: cpu time 0.1511: real time 0.1579
SETDIJ: cpu time 0.9714: real time 0.9716
EDDIAG: cpu time 5.9705: real time 5.9712
RMM-DIIS: cpu time 35.7411: real time 35.7658
ORTHCH: cpu time 0.4687: real time 0.4688
CHARGE: cpu time 3.2463: real time 3.2475
MIXING: cpu time 0.0053: real time 0.0053
--------------------------------------------
LOOP: cpu time 46.5544: real time 46.5881
eigenvalue-minimisations : 10368
total energy-change (2. order) : 0.3649101E-04 (-0.2403799E-04)
number of electron 208.0000001 magnetization -0.0000001
augmentation part 4.8765045 magnetization -0.0000002
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6819
0.6819
free energy = -0.263157133596E+03 energy without entropy= -0.263157133596E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 3) ---------------------------------------
POTLOK: cpu time 0.1411: real time 0.1449
SETDIJ: cpu time 0.9705: real time 0.9707
EDDIAG: cpu time 5.9718: real time 5.9738
RMM-DIIS: cpu time 18.7897: real time 18.8316
ORTHCH: cpu time 0.4700: real time 0.4702
--------------------------------------------
LOOP: cpu time 26.3443: real time 26.3934
eigenvalue-minimisations : 5256
total energy-change (2. order) : 0.7318722E-05 (-0.5066161E-06)
number of electron 208.0000001 magnetization -0.0000001
augmentation part 4.8765045 magnetization -0.0000002
free energy = -0.263157126278E+03 energy without entropy= -0.263157126278E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.4024 1.1823 0.7215
(the norm of the test charge is 1.0000)
1 -62.2516 2 -62.2516 3 -62.2516 4 -62.2516 5 -62.2269
6 -62.2269 7 -62.2269 8 -62.2269 9 -42.6416 10 -42.6416
11 -42.6416 12 -42.6416 13 -69.9721 14 -69.9721 15 -69.9721
16 -69.9721 17 -70.6355 18 -70.6355 19 -70.6355 20 -70.6355
21 -70.6914 22 -70.6914 23 -70.6914 24 -70.6914 25 -69.9453
26 -69.9453 27 -69.9453 28 -69.9453 29 -69.9599 30 -69.9599
31 -69.9599 32 -69.9599 33 -69.9309 34 -69.9309 35 -69.9309
36 -69.9309
E-fermi : 4.2054 XC(G=0): -10.6592 alpha+bet :-11.0211
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -14.5649 1.00000
2 -14.4160 1.00000
3 -14.3436 1.00000
4 -14.1865 1.00000
5 -13.6510 1.00000
6 -13.6509 1.00000
7 -13.2450 1.00000
8 -13.2171 1.00000
9 -13.1490 1.00000
10 -13.0198 1.00000
11 -13.0165 1.00000
12 -12.9768 1.00000
13 -12.9639 1.00000
14 -12.9157 1.00000
15 -12.8986 1.00000
16 -12.8640 1.00000
17 -12.7274 1.00000
18 -12.7116 1.00000
19 -12.4738 1.00000
20 -12.4324 1.00000
21 -12.3171 1.00000
22 -12.2361 1.00000
23 -12.0505 1.00000
24 -12.0233 1.00000
25 -5.8580 1.00000
26 -5.8282 1.00000
27 -5.7264 1.00000
28 -5.7061 1.00000
29 -5.6348 1.00000
30 -5.4786 1.00000
31 -3.4000 1.00000
32 -3.1710 1.00000
33 -2.5029 1.00000
34 -2.4970 1.00000
35 -2.4830 1.00000
36 -2.4819 1.00000
37 -1.5753 1.00000
38 -1.5605 1.00000
39 -1.3682 1.00000
40 -1.1926 1.00000
41 -1.1383 1.00000
42 -1.0955 1.00000
43 -0.9482 1.00000
44 -0.6415 1.00000
45 -0.4757 1.00000
46 -0.3817 1.00000
47 -0.3435 1.00000
48 -0.3176 1.00000
49 -0.2478 1.00000
50 -0.1162 1.00000
51 0.0642 1.00000
52 0.2242 1.00000
53 0.3463 1.00000
54 0.5105 1.00000
55 0.5396 1.00000
56 0.5948 1.00000
57 0.6987 1.00000
58 0.7248 1.00000
59 0.7304 1.00000
60 0.7658 1.00000
61 0.8489 1.00000
62 0.9219 1.00000
63 0.9804 1.00000
64 0.9978 1.00000
65 1.0474 1.00000
66 1.2634 1.00000
67 1.4398 1.00000
68 1.4676 1.00000
69 1.5724 1.00000
70 1.5775 1.00000
71 1.6115 1.00000
72 1.7109 1.00000
73 1.7168 1.00000
74 1.9569 1.00000
75 1.9581 1.00000
76 2.0227 1.00000
77 2.2066 1.00000
78 2.3014 1.00000
79 2.3377 1.00000
80 2.4946 1.00000
81 2.5277 1.00000
82 2.5915 1.00000
83 2.5980 1.00000
84 2.6329 1.00000
85 2.6972 1.00000
86 2.8045 1.00000
87 2.8523 1.00000
88 2.9335 1.00000
89 2.9687 1.00000
90 2.9727 1.00000
91 3.0026 1.00000
92 3.1279 1.00000
93 3.1712 1.00000
94 3.1921 1.00000
95 3.2794 1.00000
96 3.3576 1.00000
97 3.3913 1.00000
98 3.4284 1.00000
99 3.4551 1.00000
100 3.5015 1.00000
101 3.5309 1.00000
102 3.5373 1.00000
103 3.7588 1.00000
104 3.9511 1.00000
105 5.8039 0.00000
106 5.8259 0.00000
107 6.8518 0.00000
108 6.9160 0.00000
109 7.0003 0.00000
110 7.0464 0.00000
111 7.2407 0.00000
112 7.2694 0.00000
113 7.5159 0.00000
114 7.5473 0.00000
115 7.6983 0.00000
116 7.7185 0.00000
117 7.8441 0.00000
118 7.8502 0.00000
119 8.0600 0.00000
120 8.2789 0.00000
121 8.3199 0.00000
122 8.6234 0.00000
123 8.6308 0.00000
124 8.9127 0.00000
125 9.2137 0.00000
126 9.3139 0.00000
127 9.4458 0.00000
128 9.4609 0.00000
129 9.5365 0.00000
130 9.7303 0.00000
131 10.0963 0.00000
132 10.4575 0.00000
133 10.5772 0.00000
134 10.6274 0.00000
135 10.6794 0.00000
136 10.6989 0.00000
137 10.7123 0.00000
138 10.7190 0.00000
139 10.9088 0.00000
140 11.0823 0.00000
141 11.1309 0.00000
142 11.2312 0.00000
143 11.2447 0.00000
144 11.5124 0.00000
k-point 2 : 0.2000 0.0000 0.0000
band No. band energies occupation
1 -14.4554 1.00000
2 -14.3050 1.00000
3 -14.2440 1.00000
4 -14.0847 1.00000
5 -13.5960 1.00000
6 -13.5946 1.00000
7 -13.3330 1.00000
8 -13.2948 1.00000
9 -13.2872 1.00000
10 -13.1109 1.00000
11 -13.0982 1.00000
12 -13.0555 1.00000
13 -12.9645 1.00000
14 -12.9371 1.00000
15 -12.8640 1.00000
16 -12.8455 1.00000
17 -12.8441 1.00000
18 -12.6892 1.00000
19 -12.5039 1.00000
20 -12.4069 1.00000
21 -12.3072 1.00000
22 -12.2531 1.00000
23 -12.1269 1.00000
24 -12.1006 1.00000
25 -5.7338 1.00000
26 -5.7248 1.00000
27 -5.7073 1.00000
28 -5.6891 1.00000
29 -5.4424 1.00000
30 -5.3833 1.00000
31 -3.5674 1.00000
32 -3.4161 1.00000
33 -2.3405 1.00000
34 -2.3388 1.00000
35 -2.2027 1.00000
36 -2.1920 1.00000
37 -1.3523 1.00000
38 -1.3011 1.00000
39 -1.2434 1.00000
40 -1.1622 1.00000
41 -1.0550 1.00000
42 -0.9888 1.00000
43 -0.9647 1.00000
44 -0.8479 1.00000
45 -0.8284 1.00000
46 -0.3775 1.00000
47 -0.3629 1.00000
48 -0.2168 1.00000
49 -0.1299 1.00000
50 -0.1207 1.00000
51 0.0512 1.00000
52 0.1229 1.00000
53 0.2208 1.00000
54 0.2373 1.00000
55 0.3194 1.00000
56 0.3377 1.00000
57 0.3678 1.00000
58 0.4416 1.00000
59 0.5440 1.00000
60 0.5680 1.00000
61 0.6785 1.00000
62 0.7676 1.00000
63 1.0253 1.00000
64 1.0688 1.00000
65 1.1235 1.00000
66 1.2698 1.00000
67 1.4063 1.00000
68 1.4217 1.00000
69 1.5467 1.00000
70 1.6809 1.00000
71 1.7788 1.00000
72 1.8894 1.00000
73 2.0476 1.00000
74 2.0864 1.00000
75 2.1612 1.00000
76 2.2094 1.00000
77 2.2388 1.00000
78 2.2798 1.00000
79 2.2840 1.00000
80 2.3348 1.00000
81 2.4438 1.00000
82 2.4978 1.00000
83 2.5506 1.00000
84 2.5701 1.00000
85 2.6613 1.00000
86 2.6852 1.00000
87 2.8005 1.00000
88 2.8557 1.00000
89 2.9418 1.00000
90 2.9600 1.00000
91 3.0391 1.00000
92 3.1126 1.00000
93 3.1478 1.00000
94 3.1811 1.00000
95 3.2376 1.00000
96 3.2808 1.00000
97 3.3217 1.00000
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soft charge-density along one line, spin component 2
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CHARGE: cpu time 3.2383: real time 3.2387
FORLOC: cpu time 0.0133: real time 0.0133
FORNL : cpu time 12.9109: real time 12.9155
STRESS: cpu time 59.9689: real time 59.9864
FORCOR: cpu time 0.1292: real time 0.1303
FORHAR: cpu time 0.0252: real time 0.0271
MIXING: cpu time 0.0045: real time 0.0045
OFIELD: cpu time 0.0001: real time 0.0001
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
Edisp (eV) -6.16907
E6 (eV) : -2.6517
E8 (eV) : -3.5173
% E8 : 57.02
FORVDW: cpu time 0.5546: real time 0.5562
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
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Total 0.69959 1.17962 0.64443 0.00000 0.00000 0.00000
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VOLUME and BASIS-vectors are now :
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length of vectors
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0.558E+00 -.561E+00 0.272E+02 0.119E+00 0.471E+01 -.314E+02 -.659E+00 -.411E+01 0.415E+01 -.235E-05 0.224E-03 0.214E-03
0.558E+00 -.561E+00 -.272E+02 0.119E+00 0.471E+01 0.314E+02 -.659E+00 -.411E+01 -.415E+01 -.235E-05 0.224E-03 -.214E-03
-.558E+00 -.561E+00 0.272E+02 -.119E+00 0.471E+01 -.314E+02 0.659E+00 -.411E+01 0.415E+01 0.235E-05 0.224E-03 0.214E-03
-----------------------------------------------------------------------------------------------
0.128E-10 0.747E+02 0.442E-06 0.643E-13 -.110E-12 -.338E-12 -.155E-14 -.747E+02 -.355E-14 -.275E-12 -.159E-02 -.961E-11
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.12232 0.07984 1.28233 0.018869 -0.033741 -0.051746
5.37259 2.83041 15.37867 -0.018869 -0.033741 0.051746
2.62513 2.83041 1.28233 -0.018869 -0.033741 -0.051746
2.86977 0.07984 15.37867 0.018869 -0.033741 0.051746
5.36957 0.15394 7.04651 -0.012098 -0.034398 0.038377
0.12533 2.90451 9.61449 0.012098 -0.034398 -0.038377
2.87279 2.90451 7.04651 0.012098 -0.034398 0.038377
2.62212 0.15394 9.61449 -0.012098 -0.034398 -0.038377
2.72487 5.45168 4.15864 -0.011621 0.140315 0.002780
2.77004 2.70111 12.50236 0.011621 0.140315 -0.002780
0.02258 2.70111 4.15864 0.011621 0.140315 0.002780
5.47232 5.45168 12.50236 -0.011621 0.140315 -0.002780
5.06117 2.35417 5.96050 0.025739 0.020630 -0.164341
0.43373 5.10474 10.70050 -0.025739 0.020630 0.164341
3.18118 5.10474 5.96050 -0.025739 0.020630 -0.164341
2.31372 2.35417 10.70050 0.025739 0.020630 0.164341
1.50906 3.70949 4.49497 -0.124196 -0.079021 -0.014220
3.98585 0.95892 12.16603 0.124196 -0.079021 0.014220
1.23839 0.95892 4.49497 0.124196 -0.079021 -0.014220
4.25651 3.70949 12.16603 -0.124196 -0.079021 0.014220
4.31326 4.02522 3.82326 0.129495 -0.097196 0.041316
1.18164 1.27464 12.83774 -0.129495 -0.097196 -0.041316
3.92909 1.27464 3.82326 -0.129495 -0.097196 0.041316
1.56581 4.02522 12.83774 0.129495 -0.097196 -0.041316
5.08807 5.02946 14.30703 0.027847 0.015074 -0.156941
0.40684 2.27889 2.35397 -0.027847 0.015074 0.156941
3.15429 2.27889 14.30703 -0.027847 0.015074 -0.156941
2.34062 5.02946 2.35397 0.027847 0.015074 0.156941
4.05772 4.05180 0.01276 0.016783 0.036089 0.065610
1.43719 1.30123 16.64825 -0.016783 0.036089 -0.065610
4.18464 1.30123 0.01276 -0.016783 0.036089 0.065610
1.31026 4.05180 16.64825 0.016783 0.036089 -0.065610
4.18514 4.12720 8.34182 -0.014905 0.032248 0.068556
1.30977 1.37663 8.31918 0.014905 0.032248 -0.068556
4.05722 1.37663 8.34182 0.014905 0.032248 0.068556
1.43769 4.12720 8.31918 -0.014905 0.032248 -0.068556
-----------------------------------------------------------------------------------
total drift: 0.000000 -0.003021 0.000000
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -269.3261963485 eV
energy without entropy= -269.3261963485 energy(sigma->0) = -269.32619635
d Force = 0.1745270E-03[ 0.170E-03, 0.179E-03] d Energy = 0.3081012E-05 0.171E-03
d Force =-0.1292657E+00[-0.129E+00,-0.129E+00] d Ewald = 0.5679760E+00-0.697E+00
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 1.2927: real time 1.2938
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.0303: real time 0.0325
FEWALD: cpu time 0.0010: real time 0.0014
GENKIN: cpu time 0.0999: real time 0.0999
ORTHCH: cpu time 4.5347: real time 4.5451
LOOP+: cpu time 227.1703: real time 227.3657
--------------------------------------- Iteration 5( 1) ---------------------------------------
POTLOK: cpu time 0.1507: real time 0.1576
SETDIJ: cpu time 0.9649: real time 0.9651
EDDAV: cpu time 50.6900: real time 50.7331
CHARGE: cpu time 3.2632: real time 3.2653
MIXING: cpu time 0.0043: real time 0.0043
--------------------------------------------
LOOP: cpu time 55.0731: real time 55.1254
eigenvalue-minimisations : 10368
total energy-change (2. order) :-0.5811016E-01 (-0.5034354E+00)
number of electron 208.0000001 magnetization -0.0000000
augmentation part 4.9691014 magnetization 0.0000000
free energy = -0.263215243752E+03 energy without entropy= -0.263215243752E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 2) ---------------------------------------
POTLOK: cpu time 0.1319: real time 0.1504
SETDIJ: cpu time 0.9674: real time 0.9693
EDDIAG: cpu time 6.1509: real time 6.1631
RMM-DIIS: cpu time 35.5539: real time 35.6023
ORTHCH: cpu time 0.4720: real time 0.4724
CHARGE: cpu time 3.2283: real time 3.2389
MIXING: cpu time 0.0047: real time 0.0047
--------------------------------------------
LOOP: cpu time 46.5091: real time 46.6010
eigenvalue-minimisations : 10368
total energy-change (2. order) : 0.1841521E-01 (-0.1796171E-01)
number of electron 208.0000001 magnetization -0.0000000
augmentation part 4.8720248 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9714
0.9714
free energy = -0.263196828538E+03 energy without entropy= -0.263196828538E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 3) ---------------------------------------
POTLOK: cpu time 0.1408: real time 0.1440
SETDIJ: cpu time 0.9622: real time 0.9635
EDDIAG: cpu time 6.0038: real time 6.0144
RMM-DIIS: cpu time 36.3205: real time 36.3702
ORTHCH: cpu time 0.4700: real time 0.4703
CHARGE: cpu time 3.2326: real time 3.2385
MIXING: cpu time 0.0046: real time 0.0046
--------------------------------------------
LOOP: cpu time 47.1345: real time 47.2054
eigenvalue-minimisations : 10368
total energy-change (2. order) : 0.4039071E-02 (-0.6575113E-03)
number of electron 208.0000001 magnetization -0.0000000
augmentation part 4.8720171 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5203
0.9749 0.0658
free energy = -0.263192789467E+03 energy without entropy= -0.263192789467E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 4) ---------------------------------------
POTLOK: cpu time 0.1429: real time 0.1506
SETDIJ: cpu time 0.9660: real time 0.9665
EDDIAG: cpu time 6.0043: real time 6.0099
RMM-DIIS: cpu time 38.5634: real time 38.6169
ORTHCH: cpu time 0.4916: real time 0.4918
CHARGE: cpu time 3.2492: real time 3.2533
MIXING: cpu time 0.0051: real time 0.0051
--------------------------------------------
LOOP: cpu time 49.4225: real time 49.4942
eigenvalue-minimisations : 10856
total energy-change (2. order) : 0.9725279E-04 (-0.3610468E-04)
number of electron 208.0000001 magnetization -0.0000000
augmentation part 4.8705447 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2688
0.8286 1.4889 1.4889
free energy = -0.263192692215E+03 energy without entropy= -0.263192692215E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 5) ---------------------------------------
POTLOK: cpu time 0.1374: real time 0.1405
SETDIJ: cpu time 0.9667: real time 0.9676
EDDIAG: cpu time 5.9705: real time 5.9868
RMM-DIIS: cpu time 35.2214: real time 35.2673
ORTHCH: cpu time 0.4664: real time 0.4668
CHARGE: cpu time 3.2502: real time 3.2586
MIXING: cpu time 0.0049: real time 0.0049
--------------------------------------------
LOOP: cpu time 46.0175: real time 46.0926
eigenvalue-minimisations : 10368
total energy-change (2. order) : 0.7492675E-04 (-0.1059406E-03)
number of electron 208.0000001 magnetization -0.0000000
augmentation part 4.8750259 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2607
2.1262 1.5257 0.8124 0.5784
free energy = -0.263192617288E+03 energy without entropy= -0.263192617288E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 6) ---------------------------------------
POTLOK: cpu time 0.1793: real time 0.1877
SETDIJ: cpu time 0.9716: real time 0.9727
EDDIAG: cpu time 5.9786: real time 5.9808
RMM-DIIS: cpu time 35.4900: real time 35.4949
ORTHCH: cpu time 0.4676: real time 0.4677
CHARGE: cpu time 3.3214: real time 3.3237
MIXING: cpu time 0.0056: real time 0.0056
--------------------------------------------
LOOP: cpu time 46.4141: real time 46.4332
eigenvalue-minimisations : 10368
total energy-change (2. order) : 0.3444935E-03 (-0.5410837E-04)
number of electron 208.0000001 magnetization -0.0000000
augmentation part 4.8771753 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1833
2.4239 1.2324 0.8001 0.7301 0.7301
free energy = -0.263192272794E+03 energy without entropy= -0.263192272794E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 7) ---------------------------------------
POTLOK: cpu time 0.1407: real time 0.1438
SETDIJ: cpu time 0.9960: real time 0.9962
EDDIAG: cpu time 6.0970: real time 6.0993
RMM-DIIS: cpu time 35.2742: real time 35.2793
ORTHCH: cpu time 0.4765: real time 0.4765
CHARGE: cpu time 3.3705: real time 3.3716
MIXING: cpu time 0.0064: real time 0.0064
--------------------------------------------
LOOP: cpu time 46.3612: real time 46.3729
eigenvalue-minimisations : 10102
total energy-change (2. order) : 0.6001612E-04 (-0.1453413E-04)
number of electron 208.0000001 magnetization -0.0000000
augmentation part 4.8760938 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2119
2.2921 1.4807 1.0318 1.0318 0.6375 0.7975
free energy = -0.263192212778E+03 energy without entropy= -0.263192212778E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 8) ---------------------------------------
POTLOK: cpu time 0.1447: real time 0.1524
SETDIJ: cpu time 0.9944: real time 0.9948
EDDIAG: cpu time 6.1401: real time 6.1474
RMM-DIIS: cpu time 24.7454: real time 24.7601
ORTHCH: cpu time 0.4717: real time 0.4719
--------------------------------------------
LOOP: cpu time 32.4975: real time 32.5287
eigenvalue-minimisations : 6708
total energy-change (2. order) : 0.6148106E-05 (-0.1608974E-05)
number of electron 208.0000001 magnetization -0.0000000
augmentation part 4.8760938 magnetization -0.0000000
free energy = -0.263192206630E+03 energy without entropy= -0.263192206630E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.4024 1.1823 0.7215
(the norm of the test charge is 1.0000)
1 -62.3273 2 -62.3273 3 -62.3273 4 -62.3273 5 -62.3023
6 -62.3023 7 -62.3023 8 -62.3023 9 -42.6410 10 -42.6410
11 -42.6410 12 -42.6410 13 -70.0008 14 -70.0008 15 -70.0008
16 -70.0008 17 -70.6671 18 -70.6671 19 -70.6671 20 -70.6671
21 -70.7293 22 -70.7293 23 -70.7293 24 -70.7293 25 -69.9720
26 -69.9720 27 -69.9720 28 -69.9720 29 -70.0208 30 -70.0208
31 -70.0208 32 -70.0208 33 -69.9892 34 -69.9892 35 -69.9892
36 -69.9892
E-fermi : 4.1678 XC(G=0): -10.6329 alpha+bet :-10.9701
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -14.5841 1.00000
2 -14.4417 1.00000
3 -14.3589 1.00000
4 -14.2089 1.00000
5 -13.6729 1.00000
6 -13.6728 1.00000
7 -13.2656 1.00000
8 -13.2446 1.00000
9 -13.1772 1.00000
10 -13.0554 1.00000
11 -13.0521 1.00000
12 -13.0064 1.00000
13 -12.9919 1.00000
14 -12.9564 1.00000
15 -12.9369 1.00000
16 -12.9005 1.00000
17 -12.7713 1.00000
18 -12.7572 1.00000
19 -12.5048 1.00000
20 -12.4552 1.00000
21 -12.3389 1.00000
22 -12.2635 1.00000
23 -12.1060 1.00000
24 -12.0753 1.00000
25 -5.9049 1.00000
26 -5.8733 1.00000
27 -5.7833 1.00000
28 -5.7602 1.00000
29 -5.6900 1.00000
30 -5.5382 1.00000
31 -3.4729 1.00000
32 -3.2531 1.00000
33 -2.5002 1.00000
34 -2.4938 1.00000
35 -2.4830 1.00000
36 -2.4814 1.00000
37 -1.5917 1.00000
38 -1.5759 1.00000
39 -1.3894 1.00000
40 -1.2105 1.00000
41 -1.1637 1.00000
42 -1.1187 1.00000
43 -0.9661 1.00000
44 -0.6598 1.00000
45 -0.5141 1.00000
46 -0.4177 1.00000
47 -0.3813 1.00000
48 -0.3347 1.00000
49 -0.2824 1.00000
50 -0.1553 1.00000
51 0.0261 1.00000
52 0.1810 1.00000
53 0.3170 1.00000
54 0.4707 1.00000
55 0.5060 1.00000
56 0.5731 1.00000
57 0.6807 1.00000
58 0.7012 1.00000
59 0.7017 1.00000
60 0.7578 1.00000
61 0.8039 1.00000
62 0.8810 1.00000
63 0.9321 1.00000
64 0.9363 1.00000
65 0.9981 1.00000
66 1.2494 1.00000
67 1.3910 1.00000
68 1.4074 1.00000
69 1.4918 1.00000
70 1.5205 1.00000
71 1.5524 1.00000
72 1.6739 1.00000
73 1.6873 1.00000
74 1.8879 1.00000
75 1.8903 1.00000
76 1.9995 1.00000
77 2.1633 1.00000
78 2.2657 1.00000
79 2.3043 1.00000
80 2.4583 1.00000
81 2.4864 1.00000
82 2.5487 1.00000
83 2.5693 1.00000
84 2.5976 1.00000
85 2.6497 1.00000
86 2.7451 1.00000
87 2.7996 1.00000
88 2.8847 1.00000
89 2.9128 1.00000
90 2.9405 1.00000
91 2.9443 1.00000
92 3.0889 1.00000
93 3.1245 1.00000
94 3.1520 1.00000
95 3.2403 1.00000
96 3.3208 1.00000
97 3.3278 1.00000
98 3.3678 1.00000
99 3.4064 1.00000
100 3.4399 1.00000
101 3.4724 1.00000
102 3.4923 1.00000
103 3.6959 1.00000
104 3.9004 1.00000
105 5.8595 0.00000
106 5.8832 0.00000
107 6.7895 0.00000
108 6.9295 0.00000
109 6.9714 0.00000
110 7.0210 0.00000
111 7.2461 0.00000
112 7.2676 0.00000
113 7.5006 0.00000
114 7.5056 0.00000
115 7.6242 0.00000
116 7.6600 0.00000
117 7.8406 0.00000
118 7.8551 0.00000
119 7.9957 0.00000
120 8.2618 0.00000
121 8.2652 0.00000
122 8.5392 0.00000
123 8.5587 0.00000
124 8.8588 0.00000
125 9.1248 0.00000
126 9.2491 0.00000
127 9.3623 0.00000
128 9.4367 0.00000
129 9.4438 0.00000
130 9.6742 0.00000
131 10.0084 0.00000
132 10.3589 0.00000
133 10.4999 0.00000
134 10.5709 0.00000
135 10.5856 0.00000
136 10.6078 0.00000
137 10.6369 0.00000
138 10.6384 0.00000
139 10.8262 0.00000
140 10.9943 0.00000
141 11.0406 0.00000
142 11.1295 0.00000
143 11.1778 0.00000
144 11.4209 0.00000
k-point 2 : 0.2000 0.0000 0.0000
band No. band energies occupation
1 -14.4752 1.00000
2 -14.3313 1.00000
3 -14.2605 1.00000
4 -14.1084 1.00000
5 -13.6192 1.00000
6 -13.6178 1.00000
7 -13.3593 1.00000
8 -13.3222 1.00000
9 -13.3100 1.00000
10 -13.1432 1.00000
11 -13.1325 1.00000
12 -13.0907 1.00000
13 -12.9947 1.00000
14 -12.9721 1.00000
15 -12.9036 1.00000
16 -12.8843 1.00000
17 -12.8802 1.00000
18 -12.7337 1.00000
19 -12.5291 1.00000
20 -12.4306 1.00000
21 -12.3318 1.00000
22 -12.2808 1.00000
23 -12.1809 1.00000
24 -12.1514 1.00000
25 -5.7811 1.00000
26 -5.7808 1.00000
27 -5.7604 1.00000
28 -5.7356 1.00000
29 -5.5005 1.00000
30 -5.4439 1.00000
31 -3.6391 1.00000
32 -3.4936 1.00000
33 -2.3462 1.00000
34 -2.3440 1.00000
35 -2.2069 1.00000
36 -2.1955 1.00000
37 -1.3766 1.00000
38 -1.3152 1.00000
39 -1.2556 1.00000
40 -1.1865 1.00000
41 -1.0750 1.00000
42 -1.0126 1.00000
43 -0.9815 1.00000
44 -0.8808 1.00000
45 -0.8478 1.00000
46 -0.4148 1.00000
47 -0.3995 1.00000
48 -0.2516 1.00000
49 -0.1581 1.00000
50 -0.1558 1.00000
51 0.0120 1.00000
52 0.0950 1.00000
53 0.1850 1.00000
54 0.2060 1.00000
55 0.2910 1.00000
56 0.3070 1.00000
57 0.3292 1.00000
58 0.4060 1.00000
59 0.5027 1.00000
60 0.5322 1.00000
61 0.6481 1.00000
62 0.7213 1.00000
63 0.9834 1.00000
64 1.0297 1.00000
65 1.0783 1.00000
66 1.2468 1.00000
67 1.3507 1.00000
68 1.3693 1.00000
69 1.5073 1.00000
70 1.6457 1.00000
71 1.7463 1.00000
72 1.8364 1.00000
73 2.0057 1.00000
74 2.0471 1.00000
75 2.1205 1.00000
76 2.1573 1.00000
77 2.1882 1.00000
78 2.2379 1.00000
79 2.2381 1.00000
80 2.3021 1.00000
81 2.4050 1.00000
82 2.4615 1.00000
83 2.5176 1.00000
84 2.5344 1.00000
85 2.6135 1.00000
86 2.6492 1.00000
87 2.7505 1.00000
88 2.8040 1.00000
89 2.9039 1.00000
90 2.9046 1.00000
91 2.9913 1.00000
92 3.0610 1.00000
93 3.1084 1.00000
94 3.1228 1.00000
95 3.1816 1.00000
96 3.2304 1.00000
97 3.2790 1.00000
98 3.2885 1.00000
99 3.3324 1.00000
100 3.3378 1.00000
101 3.5124 1.00000
102 3.5382 1.00000
103 3.6467 1.00000
104 3.8782 1.00000
105 5.9235 0.00000
106 5.9781 0.00000
107 6.8104 0.00000
108 6.9375 0.00000
109 6.9762 0.00000
110 7.3336 0.00000
111 7.3840 0.00000
112 7.4201 0.00000
113 7.6151 0.00000
114 7.6250 0.00000
115 7.7760 0.00000
116 7.8008 0.00000
117 7.9649 0.00000
118 7.9735 0.00000
119 8.0784 0.00000
120 8.0869 0.00000
121 8.4327 0.00000
122 8.4700 0.00000
123 8.7455 0.00000
124 8.8307 0.00000
125 9.0245 0.00000
126 9.2238 0.00000
127 9.2992 0.00000
128 9.6345 0.00000
129 9.7474 0.00000
130 9.8499 0.00000
131 9.9331 0.00000
132 10.2138 0.00000
133 10.2688 0.00000
134 10.4144 0.00000
135 10.4156 0.00000
136 10.4500 0.00000
137 10.4759 0.00000
138 10.5234 0.00000
139 10.7004 0.00000
140 10.7988 0.00000
141 10.9087 0.00000
142 11.1231 0.00000
143 11.3581 0.00000
144 11.3937 0.00000
k-point 3 : 0.4000 0.0000 0.0000
band No. band energies occupation
1 -14.1724 1.00000
2 -14.0273 1.00000
3 -13.9951 1.00000
4 -13.8319 1.00000
5 -13.7545 1.00000
6 -13.6195 1.00000
7 -13.5966 1.00000
8 -13.4722 1.00000
9 -13.4631 1.00000
10 -13.4488 1.00000
11 -13.2777 1.00000
12 -13.2648 1.00000
13 -13.0254 1.00000
14 -13.0131 1.00000
15 -12.9590 1.00000
16 -12.9101 1.00000
17 -12.7151 1.00000
18 -12.6017 1.00000
19 -12.5568 1.00000
20 -12.4046 1.00000
21 -12.3749 1.00000
22 -12.3222 1.00000
23 -12.3160 1.00000
24 -12.3028 1.00000
25 -5.7708 1.00000
26 -5.7556 1.00000
27 -5.7519 1.00000
28 -5.7258 1.00000
29 -4.8507 1.00000
30 -4.8274 1.00000
31 -4.1323 1.00000
32 -4.0828 1.00000
33 -1.8085 1.00000
34 -1.8082 1.00000
35 -1.5498 1.00000
36 -1.5445 1.00000
37 -1.2831 1.00000
38 -1.2784 1.00000
39 -1.2055 1.00000
40 -1.0396 1.00000
41 -1.0184 1.00000
42 -0.8841 1.00000
43 -0.8581 1.00000
44 -0.7078 1.00000
45 -0.7066 1.00000
46 -0.6088 1.00000
47 -0.5776 1.00000
48 -0.5723 1.00000
49 -0.4743 1.00000
50 -0.4457 1.00000
51 -0.3871 1.00000
52 -0.3242 1.00000
53 -0.1947 1.00000
54 -0.1428 1.00000
55 -0.1180 1.00000
56 -0.0514 1.00000
57 0.2752 1.00000
58 0.3452 1.00000
59 0.5833 1.00000
60 0.5936 1.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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pseudopotential strength for first ion, spin component: 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 3.2609: real time 3.2615
FORLOC: cpu time 0.0151: real time 0.0151
FORNL : cpu time 12.8504: real time 12.8638
STRESS: cpu time 58.4714: real time 58.4805
FORCOR: cpu time 0.1278: real time 0.1291
FORHAR: cpu time 0.0259: real time 0.0278
MIXING: cpu time 0.0052: real time 0.0052
OFIELD: cpu time 0.0001: real time 0.0001
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
Edisp (eV) -6.14987
E6 (eV) : -2.6386
E8 (eV) : -3.5113
% E8 : 57.10
FORVDW: cpu time 0.5623: real time 0.5645
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 467.69055 467.69055 467.69055
Ewald -3016.18039 -2989.30603 -3510.97350 0.00000 0.00000 0.00000
Hartree 1367.96607 1422.49367 1023.03114 -0.00000 -0.00000 -0.00000
E(xc) -1008.06431 -1006.65820 -1010.16241 0.00000 -0.00000 -0.00000
Local -1503.91462 -1593.25033 -682.98992 0.00000 0.00000 0.00000
n-local -8.44467 -14.96235 -6.51705 0.00891 -0.00073 0.00367
augment -35.20414 -34.09168 -37.54121 0.00000 0.00000 0.00000
Kinetic 3741.05465 3752.99128 3761.92765 0.12994 0.00388 -0.01509
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -4.49453 -4.50995 -4.14667 0.00000 0.00000 -0.00000
-------------------------------------------------------------------------------------
Total 0.40861 0.39696 0.31858 0.00000 0.00000 0.00000
in kB 1.29389 1.25697 1.00880 0.00000 0.00000 0.00000
external pressure = 1.19 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 520.00
volume of cell : 505.97
direct lattice vectors reciprocal lattice vectors
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.349E-10 0.772E+02 0.218E-06 -.315E-13 0.107E-13 -.355E-13 0.000E+00 -.772E+02 0.355E-14 -.482E-12 -.215E-02 0.174E-12
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.12316 0.07836 1.28233 0.051392 0.008313 -0.063185
5.37929 2.83420 15.40120 -0.051392 0.008313 0.063185
2.62806 2.83420 1.28233 -0.051392 0.008313 -0.063185
2.87438 0.07836 15.40120 0.051392 0.008313 0.063185
5.37657 0.15257 7.05719 -0.047494 0.007327 0.060105
0.12587 2.90840 9.62635 0.047494 0.007327 -0.060105
2.87709 2.90840 7.05719 0.047494 0.007327 0.060105
2.62535 0.15257 9.62635 -0.047494 0.007327 -0.060105
2.72813 5.46776 4.16437 -0.023450 -0.006914 0.004775
2.77432 2.71192 12.51916 0.023450 -0.006914 -0.004775
0.02310 2.71192 4.16437 0.023450 -0.006914 0.004775
5.47935 5.46776 12.51916 -0.023450 -0.006914 -0.004775
5.06908 2.35945 5.96221 -0.014018 -0.034535 -0.052800
0.43336 5.11529 10.72133 0.014018 -0.034535 0.052800
3.18458 5.11529 5.96221 0.014018 -0.034535 -0.052800
2.31786 2.35945 10.72133 -0.014018 -0.034535 0.052800
1.50635 3.71347 4.50063 -0.000420 0.004076 0.014729
3.99610 0.95763 12.18291 0.000420 0.004076 -0.014729
1.24487 0.95763 4.50063 0.000420 0.004076 0.014729
4.25757 3.71347 12.18291 -0.000420 0.004076 -0.014729
4.32432 4.02925 3.83003 0.001077 0.028377 0.002745
1.17813 1.27341 12.85351 -0.001077 0.028377 -0.002745
3.92935 1.27341 3.83003 -0.001077 0.028377 0.002745
1.57310 4.02925 12.85351 0.001077 0.028377 -0.002745
5.09615 5.03959 14.32033 0.003083 -0.042593 -0.053938
0.40629 2.28375 2.36320 -0.003083 -0.042593 0.053938
3.15752 2.28375 14.32033 -0.003083 -0.042593 -0.053938
2.34493 5.03959 2.36320 0.003083 -0.042593 0.053938
4.06401 4.06123 0.01573 0.024748 0.019507 0.040064
1.43843 1.30540 16.66781 -0.024748 0.019507 -0.040064
4.18965 1.30540 0.01573 -0.024748 0.019507 0.040064
1.31279 4.06123 16.66781 0.024748 0.019507 -0.040064
4.19024 4.13661 8.35619 -0.023920 0.016442 0.039606
1.31221 1.38077 8.32735 0.023920 0.016442 -0.039606
4.06343 1.38077 8.35619 0.023920 0.016442 0.039606
1.43901 4.13661 8.32735 -0.023920 0.016442 -0.039606
-----------------------------------------------------------------------------------
total drift: 0.000000 0.000664 0.000000
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -269.3420757706 eV
energy without entropy= -269.3420757706 energy(sigma->0) = -269.34207577
d Force = 0.1320751E-01[ 0.400E-02, 0.224E-01] d Energy = 0.1587942E-01-0.267E-02
d Force =-0.8210589E+01[-0.838E+01,-0.804E+01] d Ewald =-0.2281957E+02 0.146E+02
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 1.2961: real time 1.2963
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.015879 1 .order -0.016108 -0.026469 -0.005748
(g-gl).g = 0.277E-01 g.g = 0.305E-01 gl.gl = 0.651E+00
g(Force) = 0.274E-01 g(Stress)= 0.308E-02 ortho = 0.284E-02
gamma = 0.04254
trial = 0.86402
opt step = 1.12638 (harmonic = 1.10371) maximal distance =0.00827174
next E = -269.342942 (d E = -0.01675)
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.0295: real time 0.0317
FEWALD: cpu time 0.0018: real time 0.0026
GENKIN: cpu time 0.1024: real time 0.1024
ORTHCH: cpu time 4.4344: real time 4.4350
LOOP+: cpu time 452.2141: real time 452.6745
--------------------------------------- Iteration 6( 1) ---------------------------------------
POTLOK: cpu time 0.0990: real time 0.2034
SETDIJ: cpu time 0.7891: real time 0.9719
EDDAV: cpu time 49.8904: real time 49.9034
CHARGE: cpu time 3.2623: real time 3.2642
MIXING: cpu time 0.0060: real time 0.0060
--------------------------------------------
LOOP: cpu time 54.0469: real time 54.3489
eigenvalue-minimisations : 10368
total energy-change (2. order) :-0.8450346E-02 (-0.4627990E-01)
number of electron 208.0000001 magnetization -0.0000000
augmentation part 4.9033973 magnetization 0.0000000
free energy = -0.263200663124E+03 energy without entropy= -0.263200663124E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 2) ---------------------------------------
POTLOK: cpu time 0.1398: real time 0.1444
SETDIJ: cpu time 0.9708: real time 0.9710
EDDIAG: cpu time 5.9852: real time 6.0387
RMM-DIIS: cpu time 35.6824: real time 35.6882
ORTHCH: cpu time 0.4857: real time 0.4858
CHARGE: cpu time 3.3221: real time 3.3239
MIXING: cpu time 0.0074: real time 0.0074
--------------------------------------------
LOOP: cpu time 46.5935: real time 46.6595
eigenvalue-minimisations : 10368
total energy-change (2. order) : 0.1712211E-02 (-0.1678214E-02)
number of electron 208.0000001 magnetization -0.0000000
augmentation part 4.8736116 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9691
0.9691
free energy = -0.263198950913E+03 energy without entropy= -0.263198950913E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 3) ---------------------------------------
POTLOK: cpu time 0.1410: real time 0.1511
SETDIJ: cpu time 0.9769: real time 0.9770
EDDIAG: cpu time 6.1743: real time 6.1765
RMM-DIIS: cpu time 36.5328: real time 36.5415
ORTHCH: cpu time 0.4711: real time 0.4712
CHARGE: cpu time 3.2580: real time 3.2599
MIXING: cpu time 0.0055: real time 0.0055
--------------------------------------------
LOOP: cpu time 47.5596: real time 47.5827
eigenvalue-minimisations : 10368
total energy-change (2. order) : 0.3686700E-03 (-0.6037896E-04)
number of electron 208.0000001 magnetization -0.0000000
augmentation part 4.8736950 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5145
0.9724 0.0565
free energy = -0.263198582243E+03 energy without entropy= -0.263198582243E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 4) ---------------------------------------
POTLOK: cpu time 0.1394: real time 0.1427
SETDIJ: cpu time 0.9680: real time 0.9682
EDDIAG: cpu time 5.9909: real time 5.9926
RMM-DIIS: cpu time 27.4021: real time 27.4054
ORTHCH: cpu time 0.4697: real time 0.4698
--------------------------------------------
LOOP: cpu time 34.9713: real time 34.9809
eigenvalue-minimisations : 7518
total energy-change (2. order) : 0.9066669E-05 (-0.2869896E-05)
number of electron 208.0000001 magnetization -0.0000000
augmentation part 4.8736950 magnetization -0.0000000
free energy = -0.263198573177E+03 energy without entropy= -0.263198573177E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.4024 1.1823 0.7215
(the norm of the test charge is 1.0000)
1 -62.3547 2 -62.3547 3 -62.3547 4 -62.3547 5 -62.3297
6 -62.3297 7 -62.3297 8 -62.3297 9 -42.6405 10 -42.6405
11 -42.6405 12 -42.6405 13 -70.0112 14 -70.0112 15 -70.0112
16 -70.0112 17 -70.6753 18 -70.6753 19 -70.6753 20 -70.6753
21 -70.7394 22 -70.7394 23 -70.7394 24 -70.7394 25 -69.9817
26 -69.9817 27 -69.9817 28 -69.9817 29 -70.0428 30 -70.0428
31 -70.0428 32 -70.0428 33 -70.0105 34 -70.0105 35 -70.0105
36 -70.0105
E-fermi : 4.1565 XC(G=0): -10.6250 alpha+bet :-10.9547
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
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k-point 2 : 0.2000 0.0000 0.0000
band No. band energies occupation
1 -14.4820 1.00000
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3 -14.2650 1.00000
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5 -13.6255 1.00000
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k-point 3 : 0.4000 0.0000 0.0000
band No. band energies occupation
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2 -14.0370 1.00000
3 -14.0007 1.00000
4 -13.8401 1.00000
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k-point 4 : 0.0000 0.2000 0.0000
band No. band energies occupation
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k-point 5 : 0.2000 0.2000 0.0000
band No. band energies occupation
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
47.121 53.783 0.050 -0.118 0.044 0.041 -0.098 0.036
53.783 61.402 0.057 -0.135 0.050 0.047 -0.112 0.041
0.050 0.057 9.943 0.001 0.001 8.443 0.001 0.001
-0.118 -0.135 0.001 9.950 -0.000 0.001 8.449 -0.001
0.044 0.050 0.001 -0.000 9.946 0.001 -0.001 8.446
0.041 0.047 8.443 0.001 0.001 7.243 0.000 0.001
-0.098 -0.112 0.001 8.449 -0.001 0.000 7.248 -0.001
0.036 0.041 0.001 -0.001 8.446 0.001 -0.001 7.245
0.003 0.003 0.006 -0.000 0.009 0.005 -0.000 0.007
0.003 0.003 -0.015 0.006 -0.000 -0.012 0.005 -0.000
0.006 0.007 -0.004 -0.022 -0.003 -0.003 -0.018 -0.003
-0.001 -0.000 -0.000 0.005 -0.014 -0.000 0.004 -0.011
0.003 0.003 -0.004 0.000 0.005 -0.003 0.000 0.004
pseudopotential strength for first ion, spin component: 2
47.121 53.783 0.050 -0.118 0.044 0.041 -0.098 0.036
53.783 61.402 0.057 -0.135 0.050 0.047 -0.112 0.041
0.050 0.057 9.943 0.001 0.001 8.443 0.001 0.001
-0.118 -0.135 0.001 9.950 -0.000 0.001 8.449 -0.001
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 3.3625: real time 3.3632
FORLOC: cpu time 0.0224: real time 0.0224
FORNL : cpu time 13.1649: real time 13.1674
STRESS: cpu time 58.3000: real time 58.3093
FORCOR: cpu time 0.1296: real time 0.1309
FORHAR: cpu time 0.0253: real time 0.0271
MIXING: cpu time 0.0046: real time 0.0046
OFIELD: cpu time 0.0001: real time 0.0001
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
Edisp (eV) -6.14408
E6 (eV) : -2.6346
E8 (eV) : -3.5095
% E8 : 57.12
FORVDW: cpu time 0.5335: real time 0.5357
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 467.03344 467.03344 467.03344
Ewald -3011.89853 -2987.45539 -3510.12121 0.00000 0.00000 0.00000
Hartree 1370.74067 1424.32691 1022.52754 -0.00000 -0.00000 -0.00000
E(xc) -1007.96022 -1006.51803 -1010.03793 0.00000 -0.00000 -0.00000
Local -1509.89724 -1595.99995 -682.22444 0.00000 -0.00000 -0.00000
n-local -8.76696 -15.42212 -6.71084 0.02155 -0.00072 0.00365
augment -35.25304 -34.12924 -37.60162 -0.00000 0.00000 0.00000
Kinetic 3741.00593 3753.06279 3761.65910 0.11568 0.00381 -0.01501
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -4.48147 -4.49509 -4.13757 0.00000 -0.00000 -0.00000
-------------------------------------------------------------------------------------
Total 0.52258 0.40330 0.38648 0.00000 0.00000 0.00000
in kB 1.65243 1.27525 1.22208 0.00000 0.00000 0.00000
external pressure = 1.38 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 520.00
volume of cell : 506.69
direct lattice vectors reciprocal lattice vectors
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0.000000000 5.514875667 0.000000000 0.000000000 0.181327751 0.000000000
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length of vectors
5.504733415 5.514875667 16.690379379 0.181661840 0.181327751 0.059914756
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.289E+02 0.231E+02 -.322E+02 -.310E+02 -.251E+02 0.377E+02 0.209E+01 0.205E+01 -.544E+01 -.611E-03 -.140E-02 -.528E-02
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-----------------------------------------------------------------------------------------------
0.651E-11 0.779E+02 0.164E-06 0.990E-13 -.915E-13 -.924E-13 0.111E-15 -.780E+02 -.888E-15 0.375E-11 0.111E+00 -.126E-10
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.12341 0.07791 1.28233 0.061977 0.021359 -0.068055
5.38132 2.83535 15.40804 -0.061977 0.021359 0.068055
2.62895 2.83535 1.28233 -0.061977 0.021359 -0.068055
2.87578 0.07791 15.40804 0.061977 0.021359 0.068055
5.37870 0.15215 7.06043 -0.058896 0.020364 0.067809
0.12604 2.90959 9.62995 0.058896 0.020364 -0.067809
2.87840 2.90959 7.06043 0.058896 0.020364 0.067809
2.62633 0.15215 9.62995 -0.058896 0.020364 -0.067809
2.72912 5.47264 4.16611 -0.027157 -0.051468 0.005320
2.77562 2.71520 12.52427 0.027157 -0.051468 -0.005320
0.02325 2.71520 4.16611 0.027157 -0.051468 0.005320
5.48148 5.47264 12.52427 -0.027157 -0.051468 -0.005320
5.07148 2.36105 5.96273 -0.026983 -0.051898 -0.018030
0.43325 5.11849 10.72765 0.026983 -0.051898 0.018030
3.18562 5.11849 5.96273 0.026983 -0.051898 -0.018030
2.31912 2.36105 10.72765 -0.026983 -0.051898 0.018030
1.50553 3.71467 4.50235 0.037126 0.029094 0.023842
3.99921 0.95724 12.18803 -0.037126 0.029094 -0.023842
1.24684 0.95724 4.50235 -0.037126 0.029094 0.023842
4.25789 3.71467 12.18803 0.037126 0.029094 -0.023842
4.32767 4.03047 3.83208 -0.037478 0.066983 -0.008977
1.17706 1.27303 12.85830 0.037478 0.066983 0.008977
3.92943 1.27303 3.83208 0.037478 0.066983 -0.008977
1.57531 4.03047 12.85830 -0.037478 0.066983 0.008977
5.09861 5.04266 14.32437 -0.005182 -0.060894 -0.021717
0.40613 2.28523 2.36600 0.005182 -0.060894 0.021717
3.15849 2.28523 14.32437 0.005182 -0.060894 -0.021717
2.34624 5.04266 2.36600 -0.005182 -0.060894 0.021717
4.06593 4.06410 0.01663 0.026941 0.014675 0.032980
1.43881 1.30666 16.67375 -0.026941 0.014675 -0.032980
4.19117 1.30666 0.01663 -0.026941 0.014675 0.032980
1.31356 4.06410 16.67375 0.026941 0.014675 -0.032980
4.19178 4.13947 8.36055 -0.026395 0.011784 0.031589
1.31295 1.38203 8.32983 0.026395 0.011784 -0.031589
4.06532 1.38203 8.36055 0.026395 0.011784 0.031589
1.43942 4.13947 8.32983 -0.026395 0.011784 -0.031589
-----------------------------------------------------------------------------------
total drift: 0.000000 0.000907 0.000000
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -269.3426557301 eV
energy without entropy= -269.3426557301 energy(sigma->0) = -269.34265573
d Force = 0.3638493E-03[-0.486E-03, 0.121E-02] d Energy = 0.5799595E-03-0.216E-03
d Force =-0.2558852E+01[-0.257E+01,-0.254E+01] d Ewald =-0.6984762E+01 0.443E+01
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 1.2982: real time 1.3022
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.0181: real time 0.0202
FEWALD: cpu time 0.0011: real time 0.0021
GENKIN: cpu time 0.1000: real time 0.1003
ORTHCH: cpu time 4.5631: real time 4.5737
LOOP+: cpu time 266.2117: real time 266.6556
--------------------------------------- Iteration 7( 1) ---------------------------------------
POTLOK: cpu time 0.1375: real time 0.1560
SETDIJ: cpu time 0.9965: real time 0.9968
EDDAV: cpu time 51.0939: real time 51.1158
CHARGE: cpu time 3.2866: real time 3.2886
MIXING: cpu time 0.0053: real time 0.0053
--------------------------------------------
LOOP: cpu time 55.5197: real time 55.5625
eigenvalue-minimisations : 10368
total energy-change (2. order) :-0.2656337E-01 (-0.1381799E+00)
number of electron 208.0000001 magnetization -0.0000000
augmentation part 4.9153484 magnetization 0.0000000
free energy = -0.263225145611E+03 energy without entropy= -0.263225145611E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 2) ---------------------------------------
POTLOK: cpu time 0.1431: real time 0.1507
SETDIJ: cpu time 0.9888: real time 0.9891
EDDIAG: cpu time 6.0046: real time 6.0161
RMM-DIIS: cpu time 36.0850: real time 36.0938
ORTHCH: cpu time 0.4793: real time 0.4795
CHARGE: cpu time 3.2892: real time 3.2917
MIXING: cpu time 0.0065: real time 0.0065
--------------------------------------------
LOOP: cpu time 46.9966: real time 47.0274
eigenvalue-minimisations : 10368
total energy-change (2. order) : 0.9827530E-02 (-0.6231794E-02)
number of electron 208.0000001 magnetization -0.0000000
augmentation part 4.8575818 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8810
0.8810
free energy = -0.263215318081E+03 energy without entropy= -0.263215318081E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 3) ---------------------------------------
POTLOK: cpu time 0.1421: real time 0.1445
SETDIJ: cpu time 0.9640: real time 0.9642
EDDIAG: cpu time 6.0133: real time 6.0161
RMM-DIIS: cpu time 36.3097: real time 36.3188
ORTHCH: cpu time 0.4695: real time 0.4696
CHARGE: cpu time 3.2561: real time 3.2589
MIXING: cpu time 0.0051: real time 0.0051
--------------------------------------------
LOOP: cpu time 47.1597: real time 47.1771
eigenvalue-minimisations : 10368
total energy-change (2. order) : 0.1832411E-02 (-0.1987742E-03)
number of electron 208.0000001 magnetization -0.0000000
augmentation part 4.8607664 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2627
0.8006 1.7248
free energy = -0.263213485670E+03 energy without entropy= -0.263213485670E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 4) ---------------------------------------
POTLOK: cpu time 0.1487: real time 0.1561
SETDIJ: cpu time 0.9692: real time 0.9694
EDDIAG: cpu time 6.0263: real time 6.0290
RMM-DIIS: cpu time 35.8862: real time 35.8952
ORTHCH: cpu time 0.4695: real time 0.4696
CHARGE: cpu time 3.2536: real time 3.2553
MIXING: cpu time 0.0057: real time 0.0057
--------------------------------------------
LOOP: cpu time 46.7592: real time 46.7804
eigenvalue-minimisations : 10368
total energy-change (2. order) : 0.3560295E-03 (-0.1045144E-03)
number of electron 208.0000001 magnetization -0.0000000
augmentation part 4.8616862 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3193
2.0290 1.1541 0.7747
free energy = -0.263213129641E+03 energy without entropy= -0.263213129641E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 5) ---------------------------------------
POTLOK: cpu time 0.1406: real time 0.1440
SETDIJ: cpu time 0.9670: real time 0.9673
EDDIAG: cpu time 5.9936: real time 5.9970
RMM-DIIS: cpu time 35.6488: real time 35.6576
ORTHCH: cpu time 0.4699: real time 0.4700
CHARGE: cpu time 3.2588: real time 3.2615
MIXING: cpu time 0.0055: real time 0.0055
--------------------------------------------
LOOP: cpu time 46.4842: real time 46.5029
eigenvalue-minimisations : 10304
total energy-change (2. order) : 0.2109955E-04 (-0.1218279E-04)
number of electron 208.0000001 magnetization -0.0000000
augmentation part 4.8637036 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2678
2.0548 1.4780 0.7691 0.7691
free energy = -0.263213108541E+03 energy without entropy= -0.263213108541E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 6) ---------------------------------------
POTLOK: cpu time 0.1412: real time 0.1482
SETDIJ: cpu time 0.9677: real time 0.9680
EDDIAG: cpu time 5.9954: real time 5.9984
RMM-DIIS: cpu time 25.3231: real time 25.3382
ORTHCH: cpu time 0.4686: real time 0.4686
--------------------------------------------
LOOP: cpu time 32.8972: real time 32.9235
eigenvalue-minimisations : 6902
total energy-change (2. order) : 0.2001845E-05 (-0.1673506E-05)
number of electron 208.0000001 magnetization -0.0000000
augmentation part 4.8637036 magnetization -0.0000000
free energy = -0.263213106539E+03 energy without entropy= -0.263213106539E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.4024 1.1823 0.7215
(the norm of the test charge is 1.0000)
1 -62.3954 2 -62.3954 3 -62.3954 4 -62.3954 5 -62.3709
6 -62.3709 7 -62.3709 8 -62.3709 9 -42.6666 10 -42.6666
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CHARGE: cpu time 3.2503: real time 3.2509
FORLOC: cpu time 0.0129: real time 0.0129
FORNL : cpu time 12.8651: real time 12.8697
STRESS: cpu time 59.6204: real time 59.6317
FORCOR: cpu time 0.1289: real time 0.1308
FORHAR: cpu time 0.0251: real time 0.0270
MIXING: cpu time 0.0048: real time 0.0048
OFIELD: cpu time 0.0001: real time 0.0001
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
Edisp (eV) -6.13290
E6 (eV) : -2.6264
E8 (eV) : -3.5065
% E8 : 57.17
FORVDW: cpu time 0.5390: real time 0.5415
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
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Alpha Z 465.59250 465.59250 465.59250
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Hartree 1374.44756 1427.10516 1022.46969 -0.00000 -0.00000 -0.00000
E(xc) -1007.68352 -1006.27028 -1009.82922 0.00000 -0.00000 -0.00000
Local -1517.34862 -1603.19646 -683.55706 0.00000 -0.00000 0.00000
n-local -9.26416 -15.76763 -7.04721 0.01420 -0.00082 0.00369
augment -35.29038 -34.19883 -37.61621 0.00000 0.00000 0.00000
Kinetic 3740.00069 3751.74945 3760.63899 0.11401 0.00370 -0.01487
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -4.46814 -4.48250 -4.13356 0.00000 -0.00000 -0.00000
-------------------------------------------------------------------------------------
Total -1.23057 -1.47491 -0.48784 0.00000 0.00000 0.00000
in kB -3.87915 -4.64939 -1.53782 0.00000 0.00000 0.00000
external pressure = -3.36 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 520.00
volume of cell : 508.25
direct lattice vectors reciprocal lattice vectors
5.510675629 0.000000000 0.000000000 0.181465952 0.000000000 0.000000000
0.000000000 5.520975337 0.000000000 0.000000000 0.181127417 0.000000000
0.000000000 0.000000000 16.705503322 0.000000000 0.000000000 0.059860513
length of vectors
5.510675629 5.520975337 16.705503322 0.181465952 0.181127417 0.059860513
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.288E+02 0.230E+02 -.324E+02 -.309E+02 -.251E+02 0.378E+02 0.207E+01 0.206E+01 -.540E+01 0.177E-03 0.125E-03 -.321E-02
-.288E+02 0.230E+02 0.324E+02 0.309E+02 -.251E+02 -.378E+02 -.207E+01 0.206E+01 0.540E+01 -.177E-03 0.125E-03 0.321E-02
-.288E+02 0.230E+02 -.324E+02 0.309E+02 -.251E+02 0.378E+02 -.207E+01 0.206E+01 -.540E+01 -.177E-03 0.125E-03 -.321E-02
0.288E+02 0.230E+02 0.324E+02 -.309E+02 -.251E+02 -.378E+02 0.207E+01 0.206E+01 0.540E+01 0.177E-03 0.125E-03 0.321E-02
-.293E+02 0.244E+02 0.290E+02 0.314E+02 -.265E+02 -.343E+02 -.217E+01 0.213E+01 0.527E+01 -.708E-03 0.151E-03 0.312E-02
0.293E+02 0.244E+02 -.290E+02 -.314E+02 -.265E+02 0.343E+02 0.217E+01 0.213E+01 -.527E+01 0.708E-03 0.151E-03 -.312E-02
0.293E+02 0.244E+02 0.290E+02 -.314E+02 -.265E+02 -.343E+02 0.217E+01 0.213E+01 0.527E+01 0.708E-03 0.151E-03 0.312E-02
-.293E+02 0.244E+02 -.290E+02 0.314E+02 -.265E+02 0.343E+02 -.217E+01 0.213E+01 -.527E+01 -.708E-03 0.151E-03 -.312E-02
-.395E+01 0.101E+02 -.223E+01 0.384E+01 -.929E+01 0.225E+01 0.175E+00 -.724E+00 -.310E-01 0.130E-02 -.738E-03 0.760E-03
0.395E+01 0.101E+02 0.223E+01 -.384E+01 -.929E+01 -.225E+01 -.175E+00 -.724E+00 0.310E-01 -.130E-02 -.738E-03 -.760E-03
0.395E+01 0.101E+02 -.223E+01 -.384E+01 -.929E+01 0.225E+01 -.175E+00 -.724E+00 -.310E-01 -.130E-02 -.738E-03 0.760E-03
-.395E+01 0.101E+02 0.223E+01 0.384E+01 -.929E+01 -.225E+01 0.175E+00 -.724E+00 0.310E-01 0.130E-02 -.738E-03 -.760E-03
0.604E+01 -.542E+01 -.114E+03 -.757E+01 0.500E+01 0.130E+03 0.150E+01 0.368E+00 -.164E+02 -.170E-02 -.113E-02 0.437E-02
-.604E+01 -.542E+01 0.114E+03 0.757E+01 0.500E+01 -.130E+03 -.150E+01 0.368E+00 0.164E+02 0.170E-02 -.113E-02 -.437E-02
-.604E+01 -.542E+01 -.114E+03 0.757E+01 0.500E+01 0.130E+03 -.150E+01 0.368E+00 -.164E+02 0.170E-02 -.113E-02 0.437E-02
0.604E+01 -.542E+01 0.114E+03 -.757E+01 0.500E+01 -.130E+03 0.150E+01 0.368E+00 0.164E+02 -.170E-02 -.113E-02 -.437E-02
-.371E+02 0.152E+01 -.552E+02 0.508E+02 0.331E+01 0.611E+02 -.137E+02 -.482E+01 -.585E+01 0.908E-03 0.203E-03 0.167E-02
0.371E+02 0.152E+01 0.552E+02 -.508E+02 0.331E+01 -.611E+02 0.137E+02 -.482E+01 0.585E+01 -.908E-03 0.203E-03 -.167E-02
0.371E+02 0.152E+01 -.552E+02 -.508E+02 0.331E+01 0.611E+02 0.137E+02 -.482E+01 -.585E+01 -.908E-03 0.203E-03 0.167E-02
-.371E+02 0.152E+01 0.552E+02 0.508E+02 0.331E+01 -.611E+02 -.137E+02 -.482E+01 0.585E+01 0.908E-03 0.203E-03 -.167E-02
0.671E+01 -.344E+02 0.507E+02 -.151E+02 0.454E+02 -.566E+02 0.841E+01 -.111E+02 0.591E+01 -.142E-02 0.117E-02 0.993E-04
-.671E+01 -.344E+02 -.507E+02 0.151E+02 0.454E+02 0.566E+02 -.841E+01 -.111E+02 -.591E+01 0.142E-02 0.117E-02 -.993E-04
-.671E+01 -.344E+02 0.507E+02 0.151E+02 0.454E+02 -.566E+02 -.841E+01 -.111E+02 0.591E+01 0.142E-02 0.117E-02 0.993E-04
0.671E+01 -.344E+02 -.507E+02 -.151E+02 0.454E+02 0.566E+02 0.841E+01 -.111E+02 -.591E+01 -.142E-02 0.117E-02 -.993E-04
0.215E+01 0.104E+01 -.109E+03 -.293E+01 -.202E+01 0.126E+03 0.765E+00 0.931E+00 -.165E+02 0.475E-03 -.125E-02 0.398E-02
-.215E+01 0.104E+01 0.109E+03 0.293E+01 -.202E+01 -.126E+03 -.765E+00 0.931E+00 0.165E+02 -.475E-03 -.125E-02 -.398E-02
-.215E+01 0.104E+01 -.109E+03 0.293E+01 -.202E+01 0.126E+03 -.765E+00 0.931E+00 -.165E+02 -.475E-03 -.125E-02 0.398E-02
0.215E+01 0.104E+01 0.109E+03 -.293E+01 -.202E+01 -.126E+03 0.765E+00 0.931E+00 0.165E+02 0.475E-03 -.125E-02 -.398E-02
0.396E+00 -.437E+00 -.258E+02 0.330E+00 0.454E+01 0.299E+02 -.699E+00 -.408E+01 -.408E+01 0.373E-03 0.473E-03 0.449E-03
-.396E+00 -.437E+00 0.258E+02 -.330E+00 0.454E+01 -.299E+02 0.699E+00 -.408E+01 0.408E+01 -.373E-03 0.473E-03 -.449E-03
-.396E+00 -.437E+00 -.258E+02 -.330E+00 0.454E+01 0.299E+02 0.699E+00 -.408E+01 -.408E+01 -.373E-03 0.473E-03 0.449E-03
0.396E+00 -.437E+00 0.258E+02 0.330E+00 0.454E+01 -.299E+02 -.699E+00 -.408E+01 0.408E+01 0.373E-03 0.473E-03 -.449E-03
-.373E+00 -.553E+00 -.266E+02 -.312E+00 0.460E+01 0.309E+02 0.659E+00 -.404E+01 -.424E+01 -.355E-03 0.355E-03 -.124E-04
0.373E+00 -.553E+00 0.266E+02 0.312E+00 0.460E+01 -.309E+02 -.659E+00 -.404E+01 0.424E+01 0.355E-03 0.355E-03 0.124E-04
0.373E+00 -.553E+00 -.266E+02 0.312E+00 0.460E+01 0.309E+02 -.659E+00 -.404E+01 -.424E+01 0.355E-03 0.355E-03 -.124E-04
-.373E+00 -.553E+00 0.266E+02 -.312E+00 0.460E+01 -.309E+02 0.659E+00 -.404E+01 0.424E+01 -.355E-03 0.355E-03 0.124E-04
-----------------------------------------------------------------------------------------------
0.592E-12 0.770E+02 0.778E-07 0.744E-14 0.169E-13 -.213E-13 0.211E-14 -.770E+02 0.000E+00 0.953E-12 -.254E-02 0.469E-11
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.12650 0.07842 1.27993 0.050831 0.030315 -0.024668
5.38417 2.83891 15.42557 -0.050831 0.030315 0.024668
2.62884 2.83891 1.27993 -0.050831 0.030315 -0.024668
2.88184 0.07842 15.42557 0.050831 0.030315 0.024668
5.38178 0.15269 7.07019 -0.057523 0.031353 0.027473
0.12890 2.91318 9.63531 0.057523 0.031353 -0.027473
2.88423 2.91318 7.07019 0.057523 0.031353 0.027473
2.62644 0.15269 9.63531 -0.057523 0.031353 -0.027473
2.73071 5.47821 4.17016 0.064453 0.052329 -0.006546
2.77997 2.71773 12.53535 -0.064453 0.052329 0.006546
0.02463 2.71773 4.17016 -0.064453 0.052329 -0.006546
5.48604 5.47821 12.53535 0.064453 0.052329 0.006546
5.07607 2.36161 5.96531 -0.028851 -0.050048 0.010623
0.43461 5.12210 10.74020 0.028851 -0.050048 -0.010623
3.18994 5.12210 5.96531 0.028851 -0.050048 0.010623
2.32073 2.36161 10.74020 -0.028851 -0.050048 -0.010623
1.50727 3.71907 4.50735 -0.000878 0.008691 0.017650
4.00341 0.95859 12.19816 0.000878 0.008691 -0.017650
1.24807 0.95859 4.50735 0.000878 0.008691 0.017650
4.26261 3.71907 12.19816 -0.000878 0.008691 -0.017650
4.33233 4.03672 3.83567 0.060232 -0.035917 0.007495
1.17835 1.27623 12.86983 -0.060232 -0.035917 -0.007495
3.93369 1.27623 3.83567 -0.060232 -0.035917 0.007495
1.57699 4.03672 12.86983 0.060232 -0.035917 -0.007495
5.10423 5.04571 14.33447 -0.022561 -0.057164 0.005153
0.40644 2.28522 2.37104 0.022561 -0.057164 -0.005153
3.16178 2.28522 14.33447 0.022561 -0.057164 0.005153
2.34889 5.04571 2.37104 -0.022561 -0.057164 -0.005153
4.07174 4.06978 0.01905 0.023318 0.010828 0.029128
1.43893 1.30929 16.68646 -0.023318 0.010828 -0.029128
4.19427 1.30929 0.01905 -0.023318 0.010828 0.029128
1.31640 4.06978 16.68646 0.023318 0.010828 -0.029128
4.19493 4.14505 8.37051 -0.023514 0.009614 0.026061
1.31574 1.38456 8.33499 0.023514 0.009614 -0.026061
4.07108 1.38456 8.37051 0.023514 0.009614 0.026061
1.43960 4.14505 8.33499 -0.023514 0.009614 -0.026061
-----------------------------------------------------------------------------------
total drift: 0.000000 -0.002378 0.000000
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -269.3460032975 eV
energy without entropy= -269.3460032975 energy(sigma->0) = -269.34600330
d Force = 0.5003646E-02[ 0.319E-02, 0.682E-02] d Energy = 0.3347567E-02 0.166E-02
d Force =-0.3524103E+01[-0.353E+01,-0.352E+01] d Ewald =-0.1324667E+02 0.972E+01
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 1.3142: real time 1.3144
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.003348 1 .order -0.003978 -0.008173 0.000217
(g-gl).g = 0.918E-02 g.g = 0.877E-02 gl.gl = 0.305E-01
g(Force) = 0.799E-02 g(Stress)= 0.784E-03 ortho = 0.476E-03
gamma = 0.30076
trial = 0.91649
opt step = 0.87493 (harmonic = 0.89281) maximal distance =0.00339852
next E = -269.346008 (d E = -0.00335)
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.0181: real time 0.0202
FEWALD: cpu time 0.0015: real time 0.0024
GENKIN: cpu time 0.1008: real time 0.1008
ORTHCH: cpu time 4.6568: real time 4.6574
LOOP+: cpu time 359.8782: real time 360.0646
--------------------------------------- Iteration 8( 1) ---------------------------------------
POTLOK: cpu time 0.1284: real time 0.1553
SETDIJ: cpu time 0.9614: real time 0.9616
EDDAV: cpu time 63.3243: real time 63.3335
CHARGE: cpu time 3.2512: real time 3.2532
MIXING: cpu time 0.0046: real time 0.0046
--------------------------------------------
LOOP: cpu time 67.6699: real time 67.7082
eigenvalue-minimisations : 13440
total energy-change (2. order) : 0.4891019E-03 (-0.2815450E-03)
number of electron 208.0000001 magnetization -0.0000000
augmentation part 4.8645447 magnetization -0.0000000
free energy = -0.263212619439E+03 energy without entropy= -0.263212619439E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 2) ---------------------------------------
POTLOK: cpu time 0.1893: real time 0.1973
SETDIJ: cpu time 0.9679: real time 0.9680
EDDIAG: cpu time 6.0541: real time 6.1881
RMM-DIIS: cpu time 35.6809: real time 35.6853
ORTHCH: cpu time 0.4815: real time 0.4816
CHARGE: cpu time 3.3399: real time 3.3421
MIXING: cpu time 0.0083: real time 0.0083
--------------------------------------------
LOOP: cpu time 46.7219: real time 46.8707
eigenvalue-minimisations : 10340
total energy-change (2. order) : 0.1354614E-04 (-0.1133801E-04)
number of electron 208.0000001 magnetization -0.0000000
augmentation part 4.8670225 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9044
0.9044
free energy = -0.263212605893E+03 energy without entropy= -0.263212605893E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 3) ---------------------------------------
POTLOK: cpu time 0.1412: real time 0.1449
SETDIJ: cpu time 0.9773: real time 0.9775
EDDIAG: cpu time 6.1572: real time 6.1606
RMM-DIIS: cpu time 19.4889: real time 19.4923
ORTHCH: cpu time 0.4824: real time 0.4824
--------------------------------------------
LOOP: cpu time 27.2483: real time 27.2600
eigenvalue-minimisations : 5286
total energy-change (2. order) : 0.3101963E-05 (-0.3073410E-06)
number of electron 208.0000001 magnetization -0.0000000
augmentation part 4.8670225 magnetization -0.0000000
free energy = -0.263212602791E+03 energy without entropy= -0.263212602791E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.4024 1.1823 0.7215
(the norm of the test charge is 1.0000)
1 -62.3931 2 -62.3931 3 -62.3931 4 -62.3931 5 -62.3685
6 -62.3685 7 -62.3685 8 -62.3685 9 -42.6649 10 -42.6649
11 -42.6649 12 -42.6649 13 -70.0322 14 -70.0322 15 -70.0322
16 -70.0322 17 -70.6877 18 -70.6877 19 -70.6877 20 -70.6877
21 -70.7285 22 -70.7285 23 -70.7285 24 -70.7285 25 -70.0058
26 -70.0058 27 -70.0058 28 -70.0058 29 -70.0848 30 -70.0848
31 -70.0848 32 -70.0848 33 -70.0523 34 -70.0523 35 -70.0523
36 -70.0523
E-fermi : 4.1222 XC(G=0): -10.6076 alpha+bet :-10.9224
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -14.6110 1.00000
2 -14.4833 1.00000
3 -14.3581 1.00000
4 -14.2220 1.00000
5 -13.6718 1.00000
6 -13.6716 1.00000
7 -13.2899 1.00000
8 -13.2734 1.00000
9 -13.2000 1.00000
10 -13.0684 1.00000
11 -13.0611 1.00000
12 -13.0366 1.00000
13 -13.0328 1.00000
14 -13.0058 1.00000
15 -12.9615 1.00000
16 -12.9176 1.00000
17 -12.8177 1.00000
18 -12.8111 1.00000
19 -12.5411 1.00000
20 -12.4847 1.00000
21 -12.3674 1.00000
22 -12.2958 1.00000
23 -12.1690 1.00000
24 -12.1368 1.00000
25 -5.9589 1.00000
26 -5.9268 1.00000
27 -5.8418 1.00000
28 -5.8175 1.00000
29 -5.7411 1.00000
30 -5.5918 1.00000
31 -3.5373 1.00000
32 -3.3206 1.00000
33 -2.4911 1.00000
34 -2.4844 1.00000
35 -2.4782 1.00000
36 -2.4764 1.00000
37 -1.5897 1.00000
38 -1.5729 1.00000
39 -1.3968 1.00000
40 -1.2240 1.00000
41 -1.1711 1.00000
42 -1.1501 1.00000
43 -0.9753 1.00000
44 -0.6870 1.00000
45 -0.5601 1.00000
46 -0.4644 1.00000
47 -0.4289 1.00000
48 -0.3594 1.00000
49 -0.3283 1.00000
50 -0.1833 1.00000
51 -0.0096 1.00000
52 0.1335 1.00000
53 0.2865 1.00000
54 0.4425 1.00000
55 0.4699 1.00000
56 0.5512 1.00000
57 0.6655 1.00000
58 0.6758 1.00000
59 0.6769 1.00000
60 0.7370 1.00000
61 0.7791 1.00000
62 0.8543 1.00000
63 0.8950 1.00000
64 0.9154 1.00000
65 0.9668 1.00000
66 1.2294 1.00000
67 1.3563 1.00000
68 1.3599 1.00000
69 1.4725 1.00000
70 1.5025 1.00000
71 1.5245 1.00000
72 1.6396 1.00000
73 1.6681 1.00000
74 1.8645 1.00000
75 1.8701 1.00000
76 1.9807 1.00000
77 2.1167 1.00000
78 2.2259 1.00000
79 2.2699 1.00000
80 2.4204 1.00000
81 2.4375 1.00000
82 2.5034 1.00000
83 2.5407 1.00000
84 2.5695 1.00000
85 2.6066 1.00000
86 2.6811 1.00000
87 2.7443 1.00000
88 2.8353 1.00000
89 2.8483 1.00000
90 2.8772 1.00000
91 2.9108 1.00000
92 3.0696 1.00000
93 3.0825 1.00000
94 3.1344 1.00000
95 3.2118 1.00000
96 3.2573 1.00000
97 3.2877 1.00000
98 3.2990 1.00000
99 3.3645 1.00000
100 3.3720 1.00000
101 3.4049 1.00000
102 3.4595 1.00000
103 3.6357 1.00000
104 3.8560 1.00000
105 5.8492 0.00000
106 5.8735 0.00000
107 6.7289 0.00000
108 6.9052 0.00000
109 6.9135 0.00000
110 7.0072 0.00000
111 7.2157 0.00000
112 7.2380 0.00000
113 7.4424 0.00000
114 7.4714 0.00000
115 7.5558 0.00000
116 7.6106 0.00000
117 7.8062 0.00000
118 7.8259 0.00000
119 7.9303 0.00000
120 8.2055 0.00000
121 8.2287 0.00000
122 8.4627 0.00000
123 8.4924 0.00000
124 8.7951 0.00000
125 9.0522 0.00000
126 9.1852 0.00000
127 9.2870 0.00000
128 9.3703 0.00000
129 9.3904 0.00000
130 9.6118 0.00000
131 9.9389 0.00000
132 10.2804 0.00000
133 10.4329 0.00000
134 10.5060 0.00000
135 10.5086 0.00000
136 10.5333 0.00000
137 10.5610 0.00000
138 10.5694 0.00000
139 10.7580 0.00000
140 10.9188 0.00000
141 10.9646 0.00000
142 11.0515 0.00000
143 11.1143 0.00000
144 11.3491 0.00000
k-point 2 : 0.2000 0.0000 0.0000
band No. band energies occupation
1 -14.5023 1.00000
2 -14.3734 1.00000
3 -14.2611 1.00000
4 -14.1227 1.00000
5 -13.6192 1.00000
6 -13.6176 1.00000
7 -13.3844 1.00000
8 -13.3421 1.00000
9 -13.3398 1.00000
10 -13.1619 1.00000
11 -13.1444 1.00000
12 -13.1137 1.00000
13 -13.0247 1.00000
14 -12.9942 1.00000
15 -12.9483 1.00000
16 -12.9358 1.00000
17 -12.9084 1.00000
18 -12.7839 1.00000
19 -12.5605 1.00000
20 -12.4607 1.00000
21 -12.3634 1.00000
22 -12.3134 1.00000
23 -12.2422 1.00000
24 -12.2116 1.00000
25 -5.8376 1.00000
26 -5.8303 1.00000
27 -5.8159 1.00000
28 -5.7855 1.00000
29 -5.5584 1.00000
30 -5.5017 1.00000
31 -3.7025 1.00000
32 -3.5585 1.00000
33 -2.3407 1.00000
34 -2.3378 1.00000
35 -2.2035 1.00000
36 -2.1917 1.00000
37 -1.3905 1.00000
38 -1.3197 1.00000
39 -1.2539 1.00000
40 -1.2003 1.00000
41 -1.0906 1.00000
42 -1.0433 1.00000
43 -1.0019 1.00000
44 -0.9156 1.00000
45 -0.8575 1.00000
46 -0.4456 1.00000
47 -0.4349 1.00000
48 -0.2906 1.00000
49 -0.1955 1.00000
50 -0.1897 1.00000
51 -0.0153 1.00000
52 0.0703 1.00000
53 0.1555 1.00000
54 0.1860 1.00000
55 0.2675 1.00000
56 0.2848 1.00000
57 0.2941 1.00000
58 0.3773 1.00000
59 0.4582 1.00000
60 0.5092 1.00000
61 0.6167 1.00000
62 0.6858 1.00000
63 0.9548 1.00000
64 1.0032 1.00000
65 1.0446 1.00000
66 1.2213 1.00000
67 1.3284 1.00000
68 1.3467 1.00000
69 1.4572 1.00000
70 1.6218 1.00000
71 1.7261 1.00000
72 1.7887 1.00000
73 1.9703 1.00000
74 2.0078 1.00000
75 2.0760 1.00000
76 2.1404 1.00000
77 2.1526 1.00000
78 2.2052 1.00000
79 2.2116 1.00000
80 2.2767 1.00000
81 2.3590 1.00000
82 2.4259 1.00000
83 2.4871 1.00000
84 2.4979 1.00000
85 2.5657 1.00000
86 2.6154 1.00000
87 2.6954 1.00000
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soft charge-density along one line, spin component 2
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CHARGE: cpu time 3.3566: real time 3.3572
FORLOC: cpu time 0.0132: real time 0.0132
FORNL : cpu time 13.0007: real time 13.0029
STRESS: cpu time 59.5365: real time 59.5459
FORCOR: cpu time 0.1305: real time 0.1322
FORHAR: cpu time 0.0252: real time 0.0271
MIXING: cpu time 0.0046: real time 0.0046
OFIELD: cpu time 0.0001: real time 0.0001
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
Edisp (eV) -6.13340
E6 (eV) : -2.6268
E8 (eV) : -3.5066
% E8 : 57.17
FORVDW: cpu time 0.5568: real time 0.5582
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
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Alpha Z 465.65773 465.65773 465.65773
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Total -1.19891 -1.44190 -0.48405 0.00000 0.00000 0.00000
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VOLUME and BASIS-vectors are now :
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energy-cutoff : 520.00
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length of vectors
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0.397E+00 -.437E+00 0.258E+02 0.330E+00 0.454E+01 -.299E+02 -.700E+00 -.408E+01 0.408E+01 0.113E-02 0.967E-03 -.239E-02
-.374E+00 -.553E+00 -.266E+02 -.312E+00 0.460E+01 0.309E+02 0.660E+00 -.404E+01 -.423E+01 -.107E-02 0.774E-03 0.211E-02
0.374E+00 -.553E+00 0.266E+02 0.312E+00 0.460E+01 -.309E+02 -.660E+00 -.404E+01 0.423E+01 0.107E-02 0.774E-03 -.211E-02
0.374E+00 -.553E+00 -.266E+02 0.312E+00 0.460E+01 0.309E+02 -.660E+00 -.404E+01 -.423E+01 0.107E-02 0.774E-03 0.211E-02
-.374E+00 -.553E+00 0.266E+02 -.312E+00 0.460E+01 -.309E+02 0.660E+00 -.404E+01 0.423E+01 -.107E-02 0.774E-03 -.211E-02
-----------------------------------------------------------------------------------------------
0.105E-10 0.771E+02 0.841E-07 0.733E-14 0.888E-15 -.131E-12 0.144E-14 -.770E+02 -.266E-14 -.498E-11 -.534E-02 -.253E-10
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.12636 0.07840 1.28004 0.051248 0.029940 -0.025488
5.38404 2.83874 15.42477 -0.051248 0.029940 0.025488
2.62884 2.83874 1.28004 -0.051248 0.029940 -0.025488
2.88157 0.07840 15.42477 0.051248 0.029940 0.025488
5.38164 0.15266 7.06975 -0.057455 0.030920 0.028220
0.12877 2.91301 9.63507 0.057455 0.030920 -0.028220
2.88397 2.91301 7.06975 0.057455 0.030920 0.028220
2.62644 0.15266 9.63507 -0.057455 0.030920 -0.028220
2.73063 5.47796 4.16997 0.060747 0.047923 -0.006191
2.77977 2.71761 12.53484 -0.060747 0.047923 0.006191
0.02457 2.71761 4.16997 -0.060747 0.047923 -0.006191
5.48584 5.47796 12.53484 0.060747 0.047923 0.006191
5.07586 2.36159 5.96519 -0.028803 -0.050187 0.010627
0.43454 5.12194 10.73963 0.028803 -0.050187 -0.010627
3.18975 5.12194 5.96519 0.028803 -0.050187 0.010627
2.32066 2.36159 10.73963 -0.028803 -0.050187 -0.010627
1.50719 3.71887 4.50712 0.001013 0.009523 0.018096
4.00322 0.95853 12.19770 -0.001013 0.009523 -0.018096
1.24801 0.95853 4.50712 -0.001013 0.009523 0.018096
4.26239 3.71887 12.19770 0.001013 0.009523 -0.018096
4.33211 4.03644 3.83551 0.055897 -0.031223 0.006646
1.17829 1.27609 12.86931 -0.055897 -0.031223 -0.006646
3.93349 1.27609 3.83551 -0.055897 -0.031223 0.006646
1.57691 4.03644 12.86931 0.055897 -0.031223 -0.006646
5.10398 5.04557 14.33401 -0.022056 -0.057421 0.005153
0.40643 2.28522 2.37081 0.022056 -0.057421 -0.005153
3.16163 2.28522 14.33401 0.022056 -0.057421 0.005153
2.34877 5.04557 2.37081 -0.022056 -0.057421 -0.005153
4.07148 4.06952 0.01894 0.023637 0.010905 0.029180
1.43893 1.30917 16.68588 -0.023637 0.010905 -0.029180
4.19413 1.30917 0.01894 -0.023637 0.010905 0.029180
1.31627 4.06952 16.68588 0.023637 0.010905 -0.029180
4.19479 4.14480 8.37006 -0.023794 0.009619 0.026234
1.31562 1.38445 8.33476 0.023794 0.009619 -0.026234
4.07082 1.38445 8.37006 0.023794 0.009619 0.026234
1.43959 4.14480 8.33476 -0.023794 0.009619 -0.026234
-----------------------------------------------------------------------------------
total drift: 0.000000 -0.001273 0.000000
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -269.3460069117 eV
energy without entropy= -269.3460069117 energy(sigma->0) = -269.34600691
d Force =-0.1467141E-03[-0.149E-03,-0.144E-03] d Energy = 0.3614132E-05-0.150E-03
d Force = 0.1599082E+00[ 0.160E+00, 0.160E+00] d Ewald = 0.6004046E+00-0.440E+00
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 1.1124: real time 1.1152
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.0181: real time 0.0202
FEWALD: cpu time 0.0010: real time 0.0018
GENKIN: cpu time 0.1035: real time 0.1035
ORTHCH: cpu time 4.7277: real time 4.7283
LOOP+: cpu time 225.7732: real time 225.9980
--------------------------------------- Iteration 9( 1) ---------------------------------------
POTLOK: cpu time 0.1395: real time 0.1454
SETDIJ: cpu time 0.9599: real time 0.9601
EDDAV: cpu time 52.3955: real time 52.4055
CHARGE: cpu time 3.2546: real time 3.2568
MIXING: cpu time 0.0044: real time 0.0044
--------------------------------------------
LOOP: cpu time 56.7539: real time 56.7721
eigenvalue-minimisations : 10368
total energy-change (2. order) :-0.7834626E-04 (-0.6302597E-01)
number of electron 208.0000001 magnetization -0.0000000
augmentation part 4.8624835 magnetization -0.0000000
free energy = -0.263212684239E+03 energy without entropy= -0.263212684239E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 2) ---------------------------------------
POTLOK: cpu time 0.1495: real time 0.1566
SETDIJ: cpu time 0.9593: real time 0.9596
EDDIAG: cpu time 6.0029: real time 6.0040
RMM-DIIS: cpu time 36.1511: real time 36.1556
ORTHCH: cpu time 0.4686: real time 0.4687
CHARGE: cpu time 3.2598: real time 3.2619
MIXING: cpu time 0.0044: real time 0.0044
--------------------------------------------
LOOP: cpu time 46.9958: real time 47.0107
eigenvalue-minimisations : 10368
total energy-change (2. order) :-0.1018013E-02 (-0.1288731E-02)
number of electron 208.0000001 magnetization -0.0000000
augmentation part 4.8676894 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7439
0.7439
free energy = -0.263213702252E+03 energy without entropy= -0.263213702252E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 3) ---------------------------------------
POTLOK: cpu time 0.1392: real time 0.1424
SETDIJ: cpu time 0.9600: real time 0.9601
EDDIAG: cpu time 6.0155: real time 6.0177
RMM-DIIS: cpu time 36.4088: real time 36.4153
ORTHCH: cpu time 0.4692: real time 0.4692
CHARGE: cpu time 3.2659: real time 3.2671
MIXING: cpu time 0.0047: real time 0.0047
--------------------------------------------
LOOP: cpu time 47.2632: real time 47.2766
eigenvalue-minimisations : 10376
total energy-change (2. order) : 0.1117876E-03 (-0.2464169E-04)
number of electron 208.0000001 magnetization -0.0000000
augmentation part 4.8667237 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4765
0.9747 1.9783
free energy = -0.263213590465E+03 energy without entropy= -0.263213590465E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 4) ---------------------------------------
POTLOK: cpu time 0.1491: real time 0.1571
SETDIJ: cpu time 0.9589: real time 0.9591
EDDIAG: cpu time 5.9856: real time 5.9878
RMM-DIIS: cpu time 36.2297: real time 36.2340
ORTHCH: cpu time 0.4699: real time 0.4699
CHARGE: cpu time 3.2624: real time 3.2644
MIXING: cpu time 0.0051: real time 0.0051
--------------------------------------------
LOOP: cpu time 47.0606: real time 47.0773
eigenvalue-minimisations : 10368
total energy-change (2. order) : 0.5387990E-04 (-0.1764604E-04)
number of electron 208.0000001 magnetization -0.0000000
augmentation part 4.8671365 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4027
2.4718 0.9286 0.8079
free energy = -0.263213536585E+03 energy without entropy= -0.263213536585E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 5) ---------------------------------------
POTLOK: cpu time 0.1394: real time 0.1433
SETDIJ: cpu time 0.9586: real time 0.9588
EDDIAG: cpu time 5.9873: real time 5.9892
RMM-DIIS: cpu time 26.2091: real time 26.2124
ORTHCH: cpu time 0.4671: real time 0.4671
--------------------------------------------
LOOP: cpu time 33.7626: real time 33.7731
eigenvalue-minimisations : 6648
total energy-change (2. order) :-0.5713464E-06 (-0.1793864E-05)
number of electron 208.0000001 magnetization -0.0000000
augmentation part 4.8671365 magnetization -0.0000000
free energy = -0.263213537156E+03 energy without entropy= -0.263213537156E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.4024 1.1823 0.7215
(the norm of the test charge is 1.0000)
1 -62.3920 2 -62.3920 3 -62.3920 4 -62.3920 5 -62.3637
6 -62.3637 7 -62.3637 8 -62.3637 9 -42.6565 10 -42.6565
11 -42.6565 12 -42.6565 13 -70.0298 14 -70.0298 15 -70.0298
16 -70.0298 17 -70.6756 18 -70.6756 19 -70.6756 20 -70.6756
21 -70.7294 22 -70.7294 23 -70.7294 24 -70.7294 25 -70.0044
26 -70.0044 27 -70.0044 28 -70.0044 29 -70.0935 30 -70.0935
31 -70.0935 32 -70.0935 33 -70.0572 34 -70.0572 35 -70.0572
36 -70.0572
E-fermi : 4.1243 XC(G=0): -10.6067 alpha+bet :-10.9240
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -14.6207 1.00000
2 -14.4983 1.00000
3 -14.3541 1.00000
4 -14.2233 1.00000
5 -13.6671 1.00000
6 -13.6669 1.00000
7 -13.2915 1.00000
8 -13.2752 1.00000
9 -13.1980 1.00000
10 -13.0668 1.00000
11 -13.0567 1.00000
12 -13.0397 1.00000
13 -13.0352 1.00000
14 -13.0179 1.00000
15 -12.9602 1.00000
16 -12.9118 1.00000
17 -12.8218 1.00000
18 -12.8210 1.00000
19 -12.5449 1.00000
20 -12.4867 1.00000
21 -12.3680 1.00000
22 -12.2965 1.00000
23 -12.1810 1.00000
24 -12.1451 1.00000
25 -5.9678 1.00000
26 -5.9328 1.00000
27 -5.8499 1.00000
28 -5.8220 1.00000
29 -5.7432 1.00000
30 -5.5930 1.00000
31 -3.5355 1.00000
32 -3.3160 1.00000
33 -2.4870 1.00000
34 -2.4801 1.00000
35 -2.4720 1.00000
36 -2.4702 1.00000
37 -1.5869 1.00000
38 -1.5700 1.00000
39 -1.3912 1.00000
40 -1.2226 1.00000
41 -1.1667 1.00000
42 -1.1547 1.00000
43 -0.9710 1.00000
44 -0.6903 1.00000
45 -0.5688 1.00000
46 -0.4742 1.00000
47 -0.4382 1.00000
48 -0.3602 1.00000
49 -0.3397 1.00000
50 -0.1796 1.00000
51 -0.0119 1.00000
52 0.1227 1.00000
53 0.2838 1.00000
54 0.4423 1.00000
55 0.4693 1.00000
56 0.5539 1.00000
57 0.6712 1.00000
58 0.6768 1.00000
59 0.6803 1.00000
60 0.7387 1.00000
61 0.7799 1.00000
62 0.8535 1.00000
63 0.8958 1.00000
64 0.9179 1.00000
65 0.9706 1.00000
66 1.2324 1.00000
67 1.3508 1.00000
68 1.3614 1.00000
69 1.4758 1.00000
70 1.5048 1.00000
71 1.5236 1.00000
72 1.6368 1.00000
73 1.6730 1.00000
74 1.8668 1.00000
75 1.8730 1.00000
76 1.9836 1.00000
77 2.1117 1.00000
78 2.2220 1.00000
79 2.2671 1.00000
80 2.4178 1.00000
81 2.4317 1.00000
82 2.4982 1.00000
83 2.5436 1.00000
84 2.5703 1.00000
85 2.6103 1.00000
86 2.6738 1.00000
87 2.7375 1.00000
88 2.8334 1.00000
89 2.8382 1.00000
90 2.8679 1.00000
91 2.9139 1.00000
92 3.0752 1.00000
93 3.0888 1.00000
94 3.1409 1.00000
95 3.2147 1.00000
96 3.2465 1.00000
97 3.2877 1.00000
98 3.2912 1.00000
99 3.3607 1.00000
100 3.3700 1.00000
101 3.3967 1.00000
102 3.4648 1.00000
103 3.6353 1.00000
104 3.8599 1.00000
105 5.8614 0.00000
106 5.8861 0.00000
107 6.7327 0.00000
108 6.9110 0.00000
109 6.9244 0.00000
110 7.0162 0.00000
111 7.2244 0.00000
112 7.2424 0.00000
113 7.4478 0.00000
114 7.4865 0.00000
115 7.5569 0.00000
116 7.6188 0.00000
117 7.8146 0.00000
118 7.8397 0.00000
119 7.9349 0.00000
120 8.2150 0.00000
121 8.2405 0.00000
122 8.4666 0.00000
123 8.4932 0.00000
124 8.7954 0.00000
125 9.0604 0.00000
126 9.1927 0.00000
127 9.2878 0.00000
128 9.3796 0.00000
129 9.4034 0.00000
130 9.6210 0.00000
131 9.9476 0.00000
132 10.2869 0.00000
133 10.4430 0.00000
134 10.5119 0.00000
135 10.5158 0.00000
136 10.5432 0.00000
137 10.5623 0.00000
138 10.5820 0.00000
139 10.7676 0.00000
140 10.9290 0.00000
141 10.9752 0.00000
142 11.0658 0.00000
143 11.1247 0.00000
144 11.3629 0.00000
k-point 2 : 0.2000 0.0000 0.0000
band No. band energies occupation
1 -14.5116 1.00000
2 -14.3882 1.00000
3 -14.2570 1.00000
4 -14.1240 1.00000
5 -13.6145 1.00000
6 -13.6129 1.00000
7 -13.3868 1.00000
8 -13.3446 1.00000
9 -13.3409 1.00000
10 -13.1628 1.00000
11 -13.1402 1.00000
12 -13.1123 1.00000
13 -13.0242 1.00000
14 -12.9934 1.00000
15 -12.9544 1.00000
16 -12.9464 1.00000
17 -12.9063 1.00000
18 -12.7907 1.00000
19 -12.5632 1.00000
20 -12.4625 1.00000
21 -12.3651 1.00000
22 -12.3142 1.00000
23 -12.2538 1.00000
24 -12.2198 1.00000
25 -5.8448 1.00000
26 -5.8340 1.00000
27 -5.8193 1.00000
28 -5.7887 1.00000
29 -5.5641 1.00000
30 -5.5046 1.00000
31 -3.7008 1.00000
32 -3.5545 1.00000
33 -2.3365 1.00000
34 -2.3336 1.00000
35 -2.1975 1.00000
36 -2.1858 1.00000
37 -1.3880 1.00000
38 -1.3180 1.00000
39 -1.2506 1.00000
40 -1.1986 1.00000
41 -1.0908 1.00000
42 -1.0466 1.00000
43 -1.0034 1.00000
44 -0.9205 1.00000
45 -0.8529 1.00000
46 -0.4574 1.00000
47 -0.4332 1.00000
48 -0.2984 1.00000
49 -0.2014 1.00000
50 -0.1938 1.00000
51 -0.0158 1.00000
52 0.0697 1.00000
53 0.1544 1.00000
54 0.1884 1.00000
55 0.2610 1.00000
56 0.2882 1.00000
57 0.2954 1.00000
58 0.3784 1.00000
59 0.4534 1.00000
60 0.5120 1.00000
61 0.6159 1.00000
62 0.6848 1.00000
63 0.9545 1.00000
64 1.0022 1.00000
65 1.0455 1.00000
66 1.2230 1.00000
67 1.3306 1.00000
68 1.3491 1.00000
69 1.4465 1.00000
70 1.6254 1.00000
71 1.7309 1.00000
72 1.7840 1.00000
73 1.9684 1.00000
74 2.0053 1.00000
75 2.0694 1.00000
76 2.1459 1.00000
77 2.1509 1.00000
78 2.2032 1.00000
79 2.2147 1.00000
80 2.2796 1.00000
81 2.3553 1.00000
82 2.4247 1.00000
83 2.4869 1.00000
84 2.4962 1.00000
85 2.5607 1.00000
86 2.6159 1.00000
87 2.6901 1.00000
88 2.7450 1.00000
89 2.8427 1.00000
90 2.8837 1.00000
91 2.9472 1.00000
92 3.0181 1.00000
93 3.0560 1.00000
94 3.0882 1.00000
95 3.1220 1.00000
96 3.1837 1.00000
97 3.2095 1.00000
98 3.2444 1.00000
99 3.2697 1.00000
100 3.2873 1.00000
101 3.4778 1.00000
102 3.5042 1.00000
103 3.5934 1.00000
104 3.8334 1.00000
105 5.9219 0.00000
106 5.9787 0.00000
107 6.7893 0.00000
108 6.8946 0.00000
109 6.9568 0.00000
110 7.3267 0.00000
111 7.3609 0.00000
112 7.3766 0.00000
113 7.5456 0.00000
114 7.6049 0.00000
115 7.7488 0.00000
116 7.7532 0.00000
117 7.9393 0.00000
118 7.9440 0.00000
119 8.0187 0.00000
120 8.0580 0.00000
121 8.3612 0.00000
122 8.4001 0.00000
123 8.6729 0.00000
124 8.7801 0.00000
125 8.9557 0.00000
126 9.1591 0.00000
127 9.2348 0.00000
128 9.5701 0.00000
129 9.7034 0.00000
130 9.8119 0.00000
131 9.8727 0.00000
132 10.1510 0.00000
133 10.2081 0.00000
134 10.3524 0.00000
135 10.3609 0.00000
136 10.3834 0.00000
137 10.4119 0.00000
138 10.4630 0.00000
139 10.6307 0.00000
140 10.7334 0.00000
141 10.8507 0.00000
142 11.0574 0.00000
143 11.3101 0.00000
144 11.3366 0.00000
k-point 3 : 0.4000 0.0000 0.0000
band No. band energies occupation
1 -14.2078 1.00000
2 -14.0840 1.00000
3 -13.9967 1.00000
4 -13.8516 1.00000
5 -13.7867 1.00000
6 -13.6478 1.00000
7 -13.6256 1.00000
8 -13.4896 1.00000
9 -13.4607 1.00000
10 -13.4554 1.00000
11 -13.2819 1.00000
12 -13.2693 1.00000
13 -13.0533 1.00000
14 -13.0348 1.00000
15 -12.9888 1.00000
16 -12.9401 1.00000
17 -12.7767 1.00000
18 -12.6669 1.00000
19 -12.5995 1.00000
20 -12.4661 1.00000
21 -12.4081 1.00000
22 -12.3684 1.00000
23 -12.3592 1.00000
24 -12.3485 1.00000
25 -5.8288 1.00000
26 -5.8086 1.00000
27 -5.8057 1.00000
28 -5.7763 1.00000
29 -4.9158 1.00000
30 -4.8889 1.00000
31 -4.1940 1.00000
32 -4.1430 1.00000
33 -1.8029 1.00000
34 -1.8026 1.00000
35 -1.5480 1.00000
36 -1.5461 1.00000
37 -1.3237 1.00000
38 -1.3124 1.00000
39 -1.2390 1.00000
40 -1.0412 1.00000
41 -1.0177 1.00000
42 -0.9244 1.00000
43 -0.8879 1.00000
44 -0.7181 1.00000
45 -0.7152 1.00000
46 -0.6347 1.00000
47 -0.5860 1.00000
48 -0.5855 1.00000
49 -0.4927 1.00000
50 -0.4485 1.00000
51 -0.3860 1.00000
52 -0.3392 1.00000
53 -0.2182 1.00000
54 -0.1675 1.00000
55 -0.1444 1.00000
56 -0.0775 1.00000
57 0.2209 1.00000
58 0.3022 1.00000
59 0.5692 1.00000
60 0.5873 1.00000
61 0.6342 1.00000
62 0.6654 1.00000
63 0.8539 1.00000
64 0.8633 1.00000
65 0.9122 1.00000
66 0.9469 1.00000
67 1.2593 1.00000
68 1.3947 1.00000
69 1.4570 1.00000
70 1.4822 1.00000
71 1.5689 1.00000
72 1.8166 1.00000
73 1.8511 1.00000
74 2.0238 1.00000
75 2.0250 1.00000
76 2.1512 1.00000
77 2.2109 1.00000
78 2.2903 1.00000
79 2.3681 1.00000
80 2.3948 1.00000
81 2.4714 1.00000
82 2.5063 1.00000
83 2.5265 1.00000
84 2.5507 1.00000
85 2.6378 1.00000
86 2.6705 1.00000
87 2.7152 1.00000
88 2.7249 1.00000
89 2.7389 1.00000
90 2.7630 1.00000
91 2.9108 1.00000
92 2.9621 1.00000
93 3.0142 1.00000
94 3.0271 1.00000
95 3.0842 1.00000
96 3.0885 1.00000
97 3.1095 1.00000
98 3.3034 1.00000
99 3.3342 1.00000
100 3.3744 1.00000
101 3.4106 1.00000
102 3.4756 1.00000
103 3.4772 1.00000
104 3.6614 1.00000
105 6.3687 0.00000
106 6.4446 0.00000
107 6.8306 0.00000
108 6.9199 0.00000
109 7.1257 0.00000
110 7.2473 0.00000
111 7.2882 0.00000
112 7.4785 0.00000
113 7.5156 0.00000
114 7.5831 0.00000
115 7.6289 0.00000
116 7.6645 0.00000
117 7.9787 0.00000
118 8.1627 0.00000
119 8.3970 0.00000
120 8.5360 0.00000
121 8.7078 0.00000
122 8.7435 0.00000
123 8.8412 0.00000
124 8.9049 0.00000
125 9.1104 0.00000
126 9.2288 0.00000
127 9.4383 0.00000
128 9.4680 0.00000
129 9.5223 0.00000
130 9.6133 0.00000
131 9.7883 0.00000
132 9.8664 0.00000
133 9.9312 0.00000
134 9.9932 0.00000
135 10.0783 0.00000
136 10.1770 0.00000
137 10.3674 0.00000
138 10.4346 0.00000
139 10.4960 0.00000
140 10.6382 0.00000
141 10.9359 0.00000
142 10.9470 0.00000
143 11.7973 0.00000
144 11.9468 0.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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53.807 61.429 0.057 -0.136 0.051 0.047 -0.113 0.042
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pseudopotential strength for first ion, spin component: 2
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total augmentation occupancy for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 3.2582: real time 3.2588
FORLOC: cpu time 0.0132: real time 0.0132
FORNL : cpu time 12.8238: real time 12.8256
STRESS: cpu time 59.6316: real time 59.6414
FORCOR: cpu time 0.1290: real time 0.1303
FORHAR: cpu time 0.0253: real time 0.0272
MIXING: cpu time 0.0048: real time 0.0048
OFIELD: cpu time 0.0001: real time 0.0001
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
Edisp (eV) -6.13590
E6 (eV) : -2.6277
E8 (eV) : -3.5082
% E8 : 57.17
FORVDW: cpu time 0.5872: real time 0.5901
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 465.72338 465.72338 465.72338
Ewald -3005.92934 -2979.10176 -3509.93450 -0.00000 -0.00000 0.00000
Hartree 1375.82381 1428.43810 1021.20178 -0.00000 -0.00000 -0.00000
E(xc) -1007.84880 -1006.44875 -1009.96191 0.00000 -0.00000 -0.00000
Local -1520.24441 -1607.57786 -679.40797 0.00000 -0.00000 -0.00000
n-local -8.96143 -15.35663 -6.83667 0.01229 -0.00080 0.00365
augment -35.28854 -34.20388 -37.63082 0.00000 0.00000 0.00000
Kinetic 3740.61498 3752.28912 3760.94662 0.11274 0.00359 -0.01470
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -4.48159 -4.49559 -4.14432 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -0.59195 -0.73386 -0.04441 0.00000 0.00000 0.00000
in kB -1.86655 -2.31400 -0.14004 0.00000 0.00000 0.00000
external pressure = -1.44 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 520.00
volume of cell : 508.11
direct lattice vectors reciprocal lattice vectors
5.509805664 0.000000000 0.000000000 0.181494605 0.000000000 0.000000000
0.000000000 5.519429157 0.000000000 0.000000000 0.181178157 0.000000000
0.000000000 0.000000000 16.708125090 0.000000000 0.000000000 0.059851120
length of vectors
5.509805664 5.519429157 16.708125090 0.181494605 0.181178157 0.059851120
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.288E+02 0.231E+02 -.325E+02 -.309E+02 -.252E+02 0.380E+02 0.207E+01 0.206E+01 -.537E+01 -.857E-03 0.222E-03 -.217E-03
-.288E+02 0.231E+02 0.325E+02 0.309E+02 -.252E+02 -.380E+02 -.207E+01 0.206E+01 0.537E+01 0.857E-03 0.222E-03 0.217E-03
-.288E+02 0.231E+02 -.325E+02 0.309E+02 -.252E+02 0.380E+02 -.207E+01 0.206E+01 -.537E+01 0.857E-03 0.222E-03 -.217E-03
0.288E+02 0.231E+02 0.325E+02 -.309E+02 -.252E+02 -.380E+02 0.207E+01 0.206E+01 0.537E+01 -.857E-03 0.222E-03 0.217E-03
-.294E+02 0.245E+02 0.291E+02 0.315E+02 -.266E+02 -.345E+02 -.216E+01 0.213E+01 0.524E+01 0.426E-03 0.280E-03 0.805E-03
0.294E+02 0.245E+02 -.291E+02 -.315E+02 -.266E+02 0.345E+02 0.216E+01 0.213E+01 -.524E+01 -.426E-03 0.280E-03 -.805E-03
0.294E+02 0.245E+02 0.291E+02 -.315E+02 -.266E+02 -.345E+02 0.216E+01 0.213E+01 0.524E+01 -.426E-03 0.280E-03 0.805E-03
-.294E+02 0.245E+02 -.291E+02 0.315E+02 -.266E+02 0.345E+02 -.216E+01 0.213E+01 -.524E+01 0.426E-03 0.280E-03 -.805E-03
-.378E+01 0.100E+02 -.207E+01 0.363E+01 -.929E+01 0.210E+01 0.159E+00 -.738E+00 -.273E-01 0.176E-02 -.127E-02 0.107E-02
0.378E+01 0.100E+02 0.207E+01 -.363E+01 -.929E+01 -.210E+01 -.159E+00 -.738E+00 0.273E-01 -.176E-02 -.127E-02 -.107E-02
0.378E+01 0.100E+02 -.207E+01 -.363E+01 -.929E+01 0.210E+01 -.159E+00 -.738E+00 -.273E-01 -.176E-02 -.127E-02 0.107E-02
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0.370E+02 0.161E+01 0.553E+02 -.507E+02 0.322E+01 -.612E+02 0.137E+02 -.483E+01 0.588E+01 -.203E-02 0.280E-02 -.417E-02
0.370E+02 0.161E+01 -.553E+02 -.507E+02 0.322E+01 0.612E+02 0.137E+02 -.483E+01 -.588E+01 -.203E-02 0.280E-02 0.417E-02
-.370E+02 0.161E+01 0.553E+02 0.507E+02 0.322E+01 -.612E+02 -.137E+02 -.483E+01 0.588E+01 0.203E-02 0.280E-02 -.417E-02
0.679E+01 -.346E+02 0.510E+02 -.152E+02 0.457E+02 -.570E+02 0.845E+01 -.111E+02 0.591E+01 0.371E-02 0.176E-02 0.270E-02
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-.219E+01 0.109E+01 -.109E+03 0.299E+01 -.210E+01 0.126E+03 -.775E+00 0.977E+00 -.165E+02 0.118E-02 -.121E-01 -.679E-02
0.219E+01 0.109E+01 0.109E+03 -.299E+01 -.210E+01 -.126E+03 0.775E+00 0.977E+00 0.165E+02 -.118E-02 -.121E-01 0.679E-02
0.377E+00 -.447E+00 -.259E+02 0.318E+00 0.456E+01 0.301E+02 -.676E+00 -.410E+01 -.418E+01 0.448E-02 0.373E-02 0.931E-02
-.377E+00 -.447E+00 0.259E+02 -.318E+00 0.456E+01 -.301E+02 0.676E+00 -.410E+01 0.418E+01 -.448E-02 0.373E-02 -.931E-02
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0.377E+00 -.447E+00 0.259E+02 0.318E+00 0.456E+01 -.301E+02 -.676E+00 -.410E+01 0.418E+01 0.448E-02 0.373E-02 -.931E-02
-.356E+00 -.570E+00 -.268E+02 -.298E+00 0.464E+01 0.311E+02 0.635E+00 -.405E+01 -.433E+01 -.438E-02 0.310E-02 0.872E-02
0.356E+00 -.570E+00 0.268E+02 0.298E+00 0.464E+01 -.311E+02 -.635E+00 -.405E+01 0.433E+01 0.438E-02 0.310E-02 -.872E-02
0.356E+00 -.570E+00 -.268E+02 0.298E+00 0.464E+01 0.311E+02 -.635E+00 -.405E+01 -.433E+01 0.438E-02 0.310E-02 0.872E-02
-.356E+00 -.570E+00 0.268E+02 -.298E+00 0.464E+01 -.311E+02 0.635E+00 -.405E+01 0.433E+01 -.438E-02 0.310E-02 -.872E-02
-----------------------------------------------------------------------------------------------
0.136E-10 0.771E+02 0.505E-07 -.388E-13 -.249E-13 -.462E-13 -.111E-15 -.771E+02 0.533E-14 -.523E-12 -.484E-01 0.131E-10
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.12889 0.07919 1.27796 0.033567 0.022169 0.020239
5.38091 2.83891 15.43017 -0.033567 0.022169 -0.020239
2.62601 2.83891 1.27796 -0.033567 0.022169 0.020239
2.88379 0.07919 15.43017 0.033567 0.022169 -0.020239
5.37851 0.15344 7.07344 -0.036293 0.022078 -0.017075
0.13130 2.91315 9.63468 0.036293 0.022078 0.017075
2.88620 2.91315 7.07344 0.036293 0.022078 -0.017075
2.62361 0.15344 9.63468 -0.036293 0.022078 0.017075
2.73085 5.47741 4.17081 0.007670 0.017848 0.010793
2.77895 2.71769 12.53731 -0.007670 0.017848 -0.010793
0.02405 2.71769 4.17081 -0.007670 0.017848 0.010793
5.48576 5.47741 12.53731 0.007670 0.017848 -0.010793
5.07428 2.35899 5.96513 -0.033137 -0.037533 0.024501
0.43553 5.11870 10.74300 0.033137 -0.037533 -0.024501
3.19043 5.11870 5.96513 0.033137 -0.037533 0.024501
2.31938 2.35899 10.74300 -0.033137 -0.037533 -0.024501
1.50711 3.71836 4.50885 -0.015659 -0.004483 0.014724
4.00270 0.95864 12.19928 0.015659 -0.004483 -0.014724
1.24780 0.95864 4.50885 0.015659 -0.004483 0.014724
4.26201 3.71836 12.19928 -0.015659 -0.004483 -0.014724
4.33275 4.03581 3.83646 0.030918 -0.004144 -0.005148
1.17706 1.27609 12.87167 -0.030918 -0.004144 0.005148
3.93196 1.27609 3.83646 -0.030918 -0.004144 -0.005148
1.57784 4.03581 12.87167 0.030918 -0.004144 0.005148
5.10304 5.04196 14.33546 -0.022637 -0.044644 0.021353
0.40676 2.28224 2.37266 0.022637 -0.044644 -0.021353
3.16167 2.28224 14.33546 0.022637 -0.044644 0.021353
2.34814 5.04196 2.37266 -0.022637 -0.044644 -0.021353
4.07224 4.06941 0.02076 0.020156 0.013940 0.029916
1.43757 1.30970 16.68737 -0.020156 0.013940 -0.029916
4.19247 1.30970 0.02076 -0.020156 0.013940 0.029916
1.31733 4.06941 16.68737 0.020156 0.013940 -0.029916
4.19315 4.14455 8.37346 -0.020062 0.014768 0.026845
1.31665 1.38483 8.33466 0.020062 0.014768 -0.026845
4.07156 1.38483 8.37346 0.020062 0.014768 0.026845
1.43825 4.14455 8.33466 -0.020062 0.014768 -0.026845
-----------------------------------------------------------------------------------
total drift: 0.000000 0.001255 0.000000
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -269.3494382529 eV
energy without entropy= -269.3494382529 energy(sigma->0) = -269.34943825
d Force = 0.3091972E-02[ 0.210E-02, 0.408E-02] d Energy = 0.3431341E-02-0.339E-03
d Force =-0.2181945E+01[-0.218E+01,-0.218E+01] d Ewald =-0.1863333E+01-0.319E+00
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 1.0959: real time 1.0962
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.003431 1 .order -0.003388 -0.004448 -0.002328
(g-gl).g = 0.100E-01 g.g = 0.108E-01 gl.gl = 0.877E-02
g(Force) = 0.578E-02 g(Stress)= 0.503E-02 ortho =-0.462E-04
gamma = 1.14034
trial = 0.41354
opt step = 0.78175 (harmonic = 0.86759) maximal distance =0.00481333
next E = -269.350505 (d E = -0.00450)
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.0182: real time 0.0202
FEWALD: cpu time 0.0012: real time 0.0022
GENKIN: cpu time 0.1031: real time 0.1031
ORTHCH: cpu time 4.7391: real time 4.7419
LOOP+: cpu time 315.7798: real time 315.8812
--------------------------------------- Iteration 10( 1) ---------------------------------------
POTLOK: cpu time 0.1392: real time 0.1481
SETDIJ: cpu time 0.9589: real time 0.9596
EDDAV: cpu time 52.3142: real time 52.3512
CHARGE: cpu time 3.2616: real time 3.2647
MIXING: cpu time 0.0048: real time 0.0048
--------------------------------------------
LOOP: cpu time 56.6788: real time 56.7285
eigenvalue-minimisations : 10368
total energy-change (2. order) : 0.1632910E-02 (-0.5005858E-01)
number of electron 208.0000000 magnetization -0.0000000
augmentation part 4.8633783 magnetization -0.0000000
free energy = -0.263211903675E+03 energy without entropy= -0.263211903675E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 2) ---------------------------------------
POTLOK: cpu time 0.1470: real time 0.1556
SETDIJ: cpu time 0.9593: real time 0.9595
EDDIAG: cpu time 5.9902: real time 5.9936
RMM-DIIS: cpu time 35.8832: real time 35.8901
ORTHCH: cpu time 0.4656: real time 0.4656
CHARGE: cpu time 3.2481: real time 3.2501
MIXING: cpu time 0.0050: real time 0.0050
--------------------------------------------
LOOP: cpu time 46.6985: real time 46.7196
eigenvalue-minimisations : 10368
total energy-change (2. order) :-0.8200880E-03 (-0.1034267E-02)
number of electron 208.0000000 magnetization -0.0000000
augmentation part 4.8682119 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7462
0.7462
free energy = -0.263212723763E+03 energy without entropy= -0.263212723763E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 3) ---------------------------------------
POTLOK: cpu time 0.1383: real time 0.1424
SETDIJ: cpu time 0.9598: real time 0.9600
EDDIAG: cpu time 5.9721: real time 5.9778
RMM-DIIS: cpu time 36.4272: real time 36.4316
ORTHCH: cpu time 0.4674: real time 0.4675
CHARGE: cpu time 3.2406: real time 3.2426
MIXING: cpu time 0.0050: real time 0.0050
--------------------------------------------
LOOP: cpu time 47.2104: real time 47.2268
eigenvalue-minimisations : 10376
total energy-change (2. order) : 0.8736584E-04 (-0.1993763E-04)
number of electron 208.0000000 magnetization -0.0000000
augmentation part 4.8674142 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4702
0.9735 1.9669
free energy = -0.263212636397E+03 energy without entropy= -0.263212636397E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 4) ---------------------------------------
POTLOK: cpu time 0.1447: real time 0.1522
SETDIJ: cpu time 0.9588: real time 0.9589
EDDIAG: cpu time 5.9797: real time 5.9823
RMM-DIIS: cpu time 36.2499: real time 36.2552
ORTHCH: cpu time 0.4880: real time 0.4881
CHARGE: cpu time 3.2459: real time 3.2471
MIXING: cpu time 0.0053: real time 0.0053
--------------------------------------------
LOOP: cpu time 47.0723: real time 47.0891
eigenvalue-minimisations : 10326
total energy-change (2. order) : 0.4079511E-04 (-0.1382979E-04)
number of electron 208.0000000 magnetization -0.0000000
augmentation part 4.8678159 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4035
2.4767 0.9258 0.8080
free energy = -0.263212595602E+03 energy without entropy= -0.263212595602E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 5) ---------------------------------------
POTLOK: cpu time 0.1419: real time 0.1448
SETDIJ: cpu time 0.9576: real time 0.9578
EDDIAG: cpu time 5.9714: real time 5.9730
RMM-DIIS: cpu time 25.6970: real time 25.7000
ORTHCH: cpu time 0.4666: real time 0.4667
--------------------------------------------
LOOP: cpu time 33.2356: real time 33.2444
eigenvalue-minimisations : 6578
total energy-change (2. order) :-0.7646358E-06 (-0.1476902E-05)
number of electron 208.0000000 magnetization -0.0000000
augmentation part 4.8678159 magnetization -0.0000000
free energy = -0.263212596367E+03 energy without entropy= -0.263212596367E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.4024 1.1823 0.7215
(the norm of the test charge is 1.0000)
1 -62.3908 2 -62.3908 3 -62.3908 4 -62.3908 5 -62.3593
6 -62.3593 7 -62.3593 8 -62.3593 9 -42.6488 10 -42.6488
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26 -70.0027 27 -70.0027 28 -70.0027 29 -70.1013 30 -70.1013
31 -70.1013 32 -70.1013 33 -70.0617 34 -70.0617 35 -70.0617
36 -70.0617
E-fermi : 4.1261 XC(G=0): -10.6059 alpha+bet :-10.9253
spin component 1
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k-point 2 : 0.2000 0.0000 0.0000
band No. band energies occupation
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k-point 3 : 0.4000 0.0000 0.0000
band No. band energies occupation
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k-point 4 : 0.0000 0.2000 0.0000
band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
47.143 53.807 0.050 -0.120 0.045 0.042 -0.100 0.037
53.807 61.430 0.057 -0.137 0.051 0.047 -0.113 0.042
0.050 0.057 9.948 0.001 0.001 8.447 0.000 0.001
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0.045 0.051 0.001 -0.000 9.951 0.001 -0.001 8.450
0.042 0.047 8.447 0.000 0.001 7.246 0.000 0.001
-0.100 -0.113 0.000 8.454 -0.001 0.000 7.252 -0.001
0.037 0.042 0.001 -0.001 8.450 0.001 -0.001 7.249
0.003 0.003 0.007 -0.000 0.009 0.005 -0.000 0.008
0.002 0.003 -0.015 0.006 -0.000 -0.013 0.005 -0.000
0.006 0.007 -0.004 -0.023 -0.004 -0.003 -0.019 -0.003
-0.000 -0.000 -0.000 0.005 -0.014 -0.000 0.004 -0.012
0.003 0.003 -0.005 0.000 0.005 -0.004 0.000 0.004
pseudopotential strength for first ion, spin component: 2
47.143 53.807 0.050 -0.120 0.045 0.042 -0.100 0.037
53.807 61.430 0.057 -0.137 0.051 0.047 -0.113 0.042
0.050 0.057 9.948 0.001 0.001 8.447 0.000 0.001
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0.042 0.047 8.447 0.000 0.001 7.246 0.000 0.001
-0.100 -0.113 0.000 8.454 -0.001 0.000 7.252 -0.001
0.037 0.042 0.001 -0.001 8.450 0.001 -0.001 7.249
0.003 0.003 0.007 -0.000 0.009 0.005 -0.000 0.008
0.002 0.003 -0.015 0.006 -0.000 -0.013 0.005 -0.000
0.006 0.007 -0.004 -0.023 -0.004 -0.003 -0.019 -0.003
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0.003 0.003 -0.005 0.000 0.005 -0.004 0.000 0.004
total augmentation occupancy for first ion, spin component: 1
6.941 -5.349 0.168 -0.474 0.169 0.294 -0.592 0.244 -0.072 0.041 -0.120 0.095 -0.025
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 3.2373: real time 3.2378
FORLOC: cpu time 0.0136: real time 0.0136
FORNL : cpu time 12.8191: real time 12.8215
STRESS: cpu time 59.5058: real time 59.5170
FORCOR: cpu time 0.1294: real time 0.1315
FORHAR: cpu time 0.0253: real time 0.0272
MIXING: cpu time 0.0047: real time 0.0047
OFIELD: cpu time 0.0001: real time 0.0001
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
Edisp (eV) -6.13812
E6 (eV) : -2.6285
E8 (eV) : -3.5096
% E8 : 57.18
FORVDW: cpu time 0.5810: real time 0.5833
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 465.78188 465.78188 465.78188
Ewald -3004.59712 -2976.28390 -3512.42352 -0.00000 -0.00000 0.00000
Hartree 1377.21171 1429.74764 1020.05664 -0.00000 -0.00000 -0.00000
E(xc) -1007.98129 -1006.59433 -1010.06957 0.00000 -0.00000 -0.00000
Local -1523.12010 -1611.77955 -675.74311 0.00000 -0.00000 -0.00000
n-local -8.72209 -15.01130 -6.66936 0.01035 -0.00077 0.00366
augment -35.29308 -34.21646 -37.64924 -0.00000 0.00000 0.00000
Kinetic 3741.13834 3752.72969 3761.20198 0.11128 0.00348 -0.01455
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -4.49310 -4.50678 -4.15388 0.00000 -0.00000 0.00000
-------------------------------------------------------------------------------------
Total -0.07485 -0.13310 0.33183 0.00000 0.00000 0.00000
in kB -0.23604 -0.41976 1.04647 0.00000 0.00000 0.00000
external pressure = 0.13 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 520.00
volume of cell : 508.05
direct lattice vectors reciprocal lattice vectors
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length of vectors
5.509271022 5.518298792 16.711070133 0.181512218 0.181215269 0.059840572
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.288E+02 0.232E+02 -.327E+02 -.309E+02 -.252E+02 0.381E+02 0.206E+01 0.207E+01 -.535E+01 -.762E-03 0.191E-03 -.292E-03
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-----------------------------------------------------------------------------------------------
0.195E-10 0.771E+02 0.281E-07 0.137E-13 -.364E-13 -.156E-12 0.366E-14 -.771E+02 -.888E-15 0.156E-12 -.430E-01 0.411E-11
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.13114 0.07990 1.27610 0.017683 0.015095 0.061530
5.37813 2.83905 15.43497 -0.017683 0.015095 -0.061530
2.62349 2.83905 1.27610 -0.017683 0.015095 0.061530
2.88578 0.07990 15.43497 0.017683 0.015095 -0.061530
5.37572 0.15412 7.07673 -0.017363 0.014149 -0.057990
0.13355 2.91327 9.63434 0.017363 0.014149 0.057990
2.88819 2.91327 7.07673 0.017363 0.014149 -0.057990
2.62108 0.15412 9.63434 -0.017363 0.014149 0.057990
2.73105 5.47692 4.17156 -0.039718 -0.008985 0.025749
2.77822 2.71777 12.53951 0.039718 -0.008985 -0.025749
0.02359 2.71777 4.17156 0.039718 -0.008985 0.025749
5.48568 5.47692 12.53951 -0.039718 -0.008985 -0.025749
5.07287 2.35668 5.96508 -0.037342 -0.026684 0.037471
0.43640 5.11583 10.74599 0.037342 -0.026684 -0.037471
3.19104 5.11583 5.96508 0.037342 -0.026684 0.037471
2.31823 2.35668 10.74599 -0.037342 -0.026684 -0.037471
1.50703 3.71790 4.51039 -0.030403 -0.016945 0.012216
4.00224 0.95875 12.20068 0.030403 -0.016945 -0.012216
1.24760 0.95875 4.51039 0.030403 -0.016945 0.012216
4.26167 3.71790 12.20068 -0.030403 -0.016945 -0.012216
4.33331 4.03525 3.83730 0.008639 0.020600 -0.015918
1.17596 1.27610 12.87377 -0.008639 0.020600 0.015918
3.93060 1.27610 3.83730 -0.008639 0.020600 -0.015918
1.57867 4.03525 12.87377 0.008639 0.020600 0.015918
5.10221 5.03875 14.33676 -0.023502 -0.033718 0.036215
0.40706 2.27960 2.37431 0.023502 -0.033718 -0.036215
3.16170 2.27960 14.33676 0.023502 -0.033718 0.036215
2.34758 5.03875 2.37431 -0.023502 -0.033718 -0.036215
4.07291 4.06931 0.02238 0.017252 0.016883 0.030974
1.43636 1.31016 16.68869 -0.017252 0.016883 -0.030974
4.19099 1.31016 0.02238 -0.017252 0.016883 0.030974
1.31828 4.06931 16.68869 0.017252 0.016883 -0.030974
4.19169 4.14433 8.37650 -0.016929 0.019607 0.027835
1.31758 1.38518 8.33457 0.016929 0.019607 -0.027835
4.07221 1.38518 8.37650 0.016929 0.019607 0.027835
1.43706 4.14433 8.33457 -0.016929 0.019607 -0.027835
-----------------------------------------------------------------------------------
total drift: 0.000000 0.000869 0.000000
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -269.3507187201 eV
energy without entropy= -269.3507187201 energy(sigma->0) = -269.35071872
d Force = 0.1088936E-02[ 0.306E-03, 0.187E-02] d Energy = 0.1280467E-02-0.192E-03
d Force =-0.1943835E+01[-0.194E+01,-0.194E+01] d Ewald =-0.1661094E+01-0.283E+00
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 1.0975: real time 1.0992
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.0179: real time 0.0203
FEWALD: cpu time 0.0010: real time 0.0019
GENKIN: cpu time 0.0994: real time 0.0994
ORTHCH: cpu time 4.6985: real time 4.7011
LOOP+: cpu time 314.6353: real time 314.7830
--------------------------------------- Iteration 11( 1) ---------------------------------------
POTLOK: cpu time 0.1383: real time 0.1482
SETDIJ: cpu time 0.9581: real time 0.9588
EDDAV: cpu time 60.3584: real time 60.4036
CHARGE: cpu time 3.2415: real time 3.2444
MIXING: cpu time 0.0042: real time 0.0042
--------------------------------------------
LOOP: cpu time 64.7006: real time 64.7593
eigenvalue-minimisations : 12288
total energy-change (2. order) : 0.5153377E-03 (-0.2863926E-02)
number of electron 208.0000000 magnetization -0.0000000
augmentation part 4.8669439 magnetization -0.0000000
free energy = -0.263212080264E+03 energy without entropy= -0.263212080264E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 2) ---------------------------------------
POTLOK: cpu time 0.1493: real time 0.1560
SETDIJ: cpu time 0.9576: real time 0.9578
EDDIAG: cpu time 5.9625: real time 5.9663
RMM-DIIS: cpu time 35.8438: real time 35.8670
ORTHCH: cpu time 0.4665: real time 0.4666
CHARGE: cpu time 3.2328: real time 3.2496
MIXING: cpu time 0.0048: real time 0.0048
--------------------------------------------
LOOP: cpu time 46.6173: real time 46.6680
eigenvalue-minimisations : 10368
total energy-change (2. order) :-0.4959894E-04 (-0.6028819E-04)
number of electron 208.0000000 magnetization -0.0000000
augmentation part 4.8681997 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7638
0.7638
free energy = -0.263212129863E+03 energy without entropy= -0.263212129863E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 3) ---------------------------------------
POTLOK: cpu time 0.1393: real time 0.1429
SETDIJ: cpu time 0.9598: real time 0.9600
EDDIAG: cpu time 5.9840: real time 5.9867
RMM-DIIS: cpu time 22.2542: real time 22.2568
ORTHCH: cpu time 0.4682: real time 0.4682
--------------------------------------------
LOOP: cpu time 29.8067: real time 29.8168
eigenvalue-minimisations : 6040
total energy-change (2. order) : 0.4554769E-05 (-0.9828219E-06)
number of electron 208.0000000 magnetization -0.0000000
augmentation part 4.8681997 magnetization -0.0000000
free energy = -0.263212125309E+03 energy without entropy= -0.263212125309E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.4024 1.1823 0.7215
(the norm of the test charge is 1.0000)
1 -62.3907 2 -62.3907 3 -62.3907 4 -62.3907 5 -62.3588
6 -62.3588 7 -62.3588 8 -62.3588 9 -42.6473 10 -42.6473
11 -42.6473 12 -42.6473 13 -70.0271 14 -70.0271 15 -70.0271
16 -70.0271 17 -70.6612 18 -70.6612 19 -70.6612 20 -70.6612
21 -70.7317 22 -70.7317 23 -70.7317 24 -70.7317 25 -70.0023
26 -70.0023 27 -70.0023 28 -70.0023 29 -70.1031 30 -70.1031
31 -70.1031 32 -70.1031 33 -70.0630 34 -70.0630 35 -70.0630
36 -70.0630
E-fermi : 4.1264 XC(G=0): -10.6057 alpha+bet :-10.9257
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -14.5146 1.00000
3 -14.3498 1.00000
4 -14.2245 1.00000
5 -13.6622 1.00000
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soft charge-density along one line, spin component 2
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CHARGE: cpu time 3.2188: real time 3.2332
FORLOC: cpu time 0.0145: real time 0.0145
FORNL : cpu time 12.7455: real time 12.8205
STRESS: cpu time 59.5204: real time 59.7696
FORCOR: cpu time 0.1288: real time 0.1301
FORHAR: cpu time 0.0251: real time 0.0269
MIXING: cpu time 0.0045: real time 0.0045
OFIELD: cpu time 0.0001: real time 0.0001
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
Edisp (eV) -6.13865
E6 (eV) : -2.6287
E8 (eV) : -3.5099
% E8 : 57.18
FORVDW: cpu time 0.5846: real time 0.5870
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
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Alpha Z 465.79583 465.79583 465.79583
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Total 0.06559 0.00734 0.47348 0.00000 0.00000 0.00000
in kB 0.20684 0.02316 1.49321 0.00000 0.00000 0.00000
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VOLUME and BASIS-vectors are now :
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direct lattice vectors reciprocal lattice vectors
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.604E+01 -.537E+01 0.114E+03 -.755E+01 0.486E+01 -.130E+03 0.147E+01 0.471E+00 0.163E+02 0.331E-02 0.116E-01 -.102E-01
-.369E+02 0.171E+01 -.553E+02 0.506E+02 0.311E+01 0.613E+02 -.137E+02 -.484E+01 -.590E+01 -.190E-02 -.294E-02 -.357E-02
0.369E+02 0.171E+01 0.553E+02 -.506E+02 0.311E+01 -.613E+02 0.137E+02 -.484E+01 0.590E+01 0.190E-02 -.294E-02 0.357E-02
0.369E+02 0.171E+01 -.553E+02 -.506E+02 0.311E+01 0.613E+02 0.137E+02 -.484E+01 -.590E+01 0.190E-02 -.294E-02 -.357E-02
-.369E+02 0.171E+01 0.553E+02 0.506E+02 0.311E+01 -.613E+02 -.137E+02 -.484E+01 0.590E+01 -.190E-02 -.294E-02 0.357E-02
0.686E+01 -.348E+02 0.514E+02 -.154E+02 0.461E+02 -.573E+02 0.849E+01 -.112E+02 0.591E+01 -.593E-02 -.138E-02 -.443E-02
-.686E+01 -.348E+02 -.514E+02 0.154E+02 0.461E+02 0.573E+02 -.849E+01 -.112E+02 -.591E+01 0.593E-02 -.138E-02 0.443E-02
-.686E+01 -.348E+02 0.514E+02 0.154E+02 0.461E+02 -.573E+02 -.849E+01 -.112E+02 0.591E+01 0.593E-02 -.138E-02 -.443E-02
0.686E+01 -.348E+02 -.514E+02 -.154E+02 0.461E+02 0.573E+02 0.849E+01 -.112E+02 -.591E+01 -.593E-02 -.138E-02 0.443E-02
0.225E+01 0.112E+01 -.109E+03 -.306E+01 -.219E+01 0.126E+03 0.784E+00 0.102E+01 -.164E+02 0.210E-02 0.135E-01 0.129E-01
-.225E+01 0.112E+01 0.109E+03 0.306E+01 -.219E+01 -.126E+03 -.784E+00 0.102E+01 0.164E+02 -.210E-02 0.135E-01 -.129E-01
-.225E+01 0.112E+01 -.109E+03 0.306E+01 -.219E+01 0.126E+03 -.784E+00 0.102E+01 -.164E+02 -.210E-02 0.135E-01 0.129E-01
0.225E+01 0.112E+01 0.109E+03 -.306E+01 -.219E+01 -.126E+03 0.784E+00 0.102E+01 0.164E+02 0.210E-02 0.135E-01 -.129E-01
0.365E+00 -.451E+00 -.261E+02 0.305E+00 0.460E+01 0.304E+02 -.645E+00 -.412E+01 -.428E+01 -.513E-02 -.438E-02 -.109E-01
-.365E+00 -.451E+00 0.261E+02 -.305E+00 0.460E+01 -.304E+02 0.645E+00 -.412E+01 0.428E+01 0.513E-02 -.438E-02 0.109E-01
-.365E+00 -.451E+00 -.261E+02 -.305E+00 0.460E+01 0.304E+02 0.645E+00 -.412E+01 -.428E+01 0.513E-02 -.438E-02 -.109E-01
0.365E+00 -.451E+00 0.261E+02 0.305E+00 0.460E+01 -.304E+02 -.645E+00 -.412E+01 0.428E+01 -.513E-02 -.438E-02 0.109E-01
-.346E+00 -.583E+00 -.269E+02 -.283E+00 0.468E+01 0.314E+02 0.604E+00 -.407E+01 -.444E+01 0.502E-02 -.362E-02 -.109E-01
0.346E+00 -.583E+00 0.269E+02 0.283E+00 0.468E+01 -.314E+02 -.604E+00 -.407E+01 0.444E+01 -.502E-02 -.362E-02 0.109E-01
0.346E+00 -.583E+00 -.269E+02 0.283E+00 0.468E+01 0.314E+02 -.604E+00 -.407E+01 -.444E+01 -.502E-02 -.362E-02 -.109E-01
-.346E+00 -.583E+00 0.269E+02 -.283E+00 0.468E+01 -.314E+02 0.604E+00 -.407E+01 0.444E+01 0.502E-02 -.362E-02 0.109E-01
-----------------------------------------------------------------------------------------------
0.265E-10 0.770E+02 0.237E-07 0.377E-14 -.906E-13 0.561E-12 0.189E-14 -.771E+02 -.711E-14 -.209E-11 0.578E-01 0.419E-10
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.13168 0.08007 1.27565 0.014287 0.013483 0.070209
5.37747 2.83909 15.43612 -0.014287 0.013483 -0.070209
2.62289 2.83909 1.27565 -0.014287 0.013483 0.070209
2.88625 0.08007 15.43612 0.014287 0.013483 -0.070209
5.37505 0.15429 7.07751 -0.013332 0.012394 -0.066688
0.13409 2.91330 9.63426 0.013332 0.012394 0.066688
2.88866 2.91330 7.07751 0.013332 0.012394 -0.066688
2.62048 0.15429 9.63426 -0.013332 0.012394 0.066688
2.73109 5.47680 4.17174 -0.050175 -0.015105 0.028782
2.77805 2.71779 12.54003 0.050175 -0.015105 -0.028782
0.02348 2.71779 4.17174 0.050175 -0.015105 0.028782
5.48566 5.47680 12.54003 -0.050175 -0.015105 -0.028782
5.07253 2.35612 5.96506 -0.038214 -0.024866 0.040111
0.43661 5.11514 10.74671 0.038214 -0.024866 -0.040111
3.19118 5.11514 5.96506 0.038214 -0.024866 0.040111
2.31796 2.35612 10.74671 -0.038214 -0.024866 -0.040111
1.50702 3.71779 4.51075 -0.033395 -0.019465 0.011941
4.00213 0.95878 12.20102 0.033395 -0.019465 -0.011941
1.24756 0.95878 4.51075 0.033395 -0.019465 0.011941
4.26159 3.71779 12.20102 -0.033395 -0.019465 -0.011941
4.33344 4.03511 3.83750 0.003518 0.026741 -0.018222
1.17570 1.27610 12.87427 -0.003518 0.026741 0.018222
3.93027 1.27610 3.83750 -0.003518 0.026741 -0.018222
1.57887 4.03511 12.87427 0.003518 0.026741 0.018222
5.10201 5.03798 14.33707 -0.023581 -0.031844 0.038822
0.40713 2.27897 2.37470 0.023581 -0.031844 -0.038822
3.16170 2.27897 14.33707 0.023581 -0.031844 0.038822
2.34744 5.03798 2.37470 -0.023581 -0.031844 -0.038822
4.07308 4.06929 0.02277 0.016508 0.017764 0.031882
1.43607 1.31028 16.68901 -0.016508 0.017764 -0.031882
4.19064 1.31028 0.02277 -0.016508 0.017764 0.031882
1.31850 4.06929 16.68901 0.016508 0.017764 -0.031882
4.19135 4.14428 8.37722 -0.016148 0.020899 0.028745
1.31780 1.38526 8.33455 0.016148 0.020899 -0.028745
4.07237 1.38526 8.37722 0.016148 0.020899 0.028745
1.43677 4.14428 8.33455 -0.016148 0.020899 -0.028745
-----------------------------------------------------------------------------------
total drift: 0.000000 -0.001426 0.000000
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -269.3507768886 eV
energy without entropy= -269.3507768886 energy(sigma->0) = -269.35077689
d Force = 0.3537436E-04[-0.213E-05, 0.729E-04] d Energy = 0.5816849E-04-0.228E-04
d Force =-0.4634058E+00[-0.463E+00,-0.463E+00] d Ewald =-0.3961612E+00-0.672E-01
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 1.0932: real time 1.0996
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.0184: real time 0.0206
FEWALD: cpu time 0.0010: real time 0.0018
GENKIN: cpu time 0.0995: real time 0.0995
ORTHCH: cpu time 4.7137: real time 4.7292
LOOP+: cpu time 224.8064: real time 225.2998
--------------------------------------- Iteration 12( 1) ---------------------------------------
POTLOK: cpu time 0.1375: real time 0.1471
SETDIJ: cpu time 0.9523: real time 0.9587
EDDAV: cpu time 52.2915: real time 52.3228
CHARGE: cpu time 3.2388: real time 3.2410
MIXING: cpu time 0.0059: real time 0.0059
--------------------------------------------
LOOP: cpu time 56.6260: real time 56.6754
eigenvalue-minimisations : 10368
total energy-change (2. order) :-0.1992989E-02 (-0.5934899E-01)
number of electron 208.0000000 magnetization -0.0000000
augmentation part 4.8664242 magnetization -0.0000000
free energy = -0.263214122852E+03 energy without entropy= -0.263214122852E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 2) ---------------------------------------
POTLOK: cpu time 0.1599: real time 0.1672
SETDIJ: cpu time 0.9548: real time 0.9557
EDDIAG: cpu time 5.9871: real time 5.9905
RMM-DIIS: cpu time 35.8439: real time 35.9574
ORTHCH: cpu time 0.4676: real time 0.4677
CHARGE: cpu time 3.2170: real time 3.2382
MIXING: cpu time 0.0065: real time 0.0065
--------------------------------------------
LOOP: cpu time 46.6368: real time 46.7832
eigenvalue-minimisations : 10368
total energy-change (2. order) :-0.8340470E-03 (-0.1311831E-02)
number of electron 208.0000000 magnetization -0.0000000
augmentation part 4.8623799 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5775
0.5775
free energy = -0.263214956899E+03 energy without entropy= -0.263214956899E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 3) ---------------------------------------
POTLOK: cpu time 0.1392: real time 0.1425
SETDIJ: cpu time 0.9447: real time 0.9578
EDDIAG: cpu time 5.9831: real time 5.9865
RMM-DIIS: cpu time 36.3361: real time 36.3405
ORTHCH: cpu time 0.4674: real time 0.4675
CHARGE: cpu time 3.2288: real time 3.2460
MIXING: cpu time 0.0072: real time 0.0072
--------------------------------------------
LOOP: cpu time 47.1066: real time 47.1480
eigenvalue-minimisations : 10382
total energy-change (2. order) : 0.1371790E-03 (-0.2275621E-04)
number of electron 208.0000000 magnetization -0.0000000
augmentation part 4.8639617 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5798
0.9714 2.1882
free energy = -0.263214819720E+03 energy without entropy= -0.263214819720E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 4) ---------------------------------------
POTLOK: cpu time 0.1876: real time 0.1944
SETDIJ: cpu time 0.9592: real time 0.9624
EDDIAG: cpu time 5.9573: real time 5.9826
RMM-DIIS: cpu time 35.3276: real time 35.3899
ORTHCH: cpu time 0.4680: real time 0.4680
CHARGE: cpu time 3.1800: real time 3.2372
MIXING: cpu time 0.0049: real time 0.0049
--------------------------------------------
LOOP: cpu time 46.0845: real time 46.2394
eigenvalue-minimisations : 10368
total energy-change (2. order) : 0.9254283E-04 (-0.2737054E-04)
number of electron 208.0000000 magnetization -0.0000000
augmentation part 4.8657963 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4016
2.4759 0.9011 0.8279
free energy = -0.263214727177E+03 energy without entropy= -0.263214727177E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 5) ---------------------------------------
POTLOK: cpu time 0.1388: real time 0.1421
SETDIJ: cpu time 0.9522: real time 0.9582
EDDIAG: cpu time 5.9119: real time 5.9482
RMM-DIIS: cpu time 26.8951: real time 26.9391
ORTHCH: cpu time 0.4787: real time 0.4790
--------------------------------------------
LOOP: cpu time 34.3778: real time 34.4687
eigenvalue-minimisations : 7026
total energy-change (2. order) : 0.2203013E-05 (-0.2165991E-05)
number of electron 208.0000000 magnetization -0.0000000
augmentation part 4.8657963 magnetization 0.0000000
free energy = -0.263214724974E+03 energy without entropy= -0.263214724974E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.4024 1.1823 0.7215
(the norm of the test charge is 1.0000)
1 -62.3823 2 -62.3823 3 -62.3823 4 -62.3823 5 -62.3596
6 -62.3596 7 -62.3596 8 -62.3596 9 -42.6596 10 -42.6596
11 -42.6596 12 -42.6596 13 -70.0375 14 -70.0375 15 -70.0375
16 -70.0375 17 -70.6825 18 -70.6825 19 -70.6825 20 -70.6825
21 -70.7356 22 -70.7356 23 -70.7356 24 -70.7356 25 -70.0060
26 -70.0060 27 -70.0060 28 -70.0060 29 -70.0925 30 -70.0925
31 -70.0925 32 -70.0925 33 -70.0619 34 -70.0619 35 -70.0619
36 -70.0619
E-fermi : 4.1137 XC(G=0): -10.6040 alpha+bet :-10.9226
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -14.6291 1.00000
2 -14.5096 1.00000
3 -14.3601 1.00000
4 -14.2309 1.00000
5 -13.6736 1.00000
6 -13.6734 1.00000
7 -13.2966 1.00000
8 -13.2802 1.00000
9 -13.2015 1.00000
10 -13.0744 1.00000
11 -13.0620 1.00000
12 -13.0479 1.00000
13 -13.0385 1.00000
14 -13.0251 1.00000
15 -12.9660 1.00000
16 -12.9134 1.00000
17 -12.8277 1.00000
18 -12.8232 1.00000
19 -12.5553 1.00000
20 -12.4980 1.00000
21 -12.3775 1.00000
22 -12.3042 1.00000
23 -12.1824 1.00000
24 -12.1521 1.00000
25 -5.9692 1.00000
26 -5.9390 1.00000
27 -5.8493 1.00000
28 -5.8271 1.00000
29 -5.7428 1.00000
30 -5.5922 1.00000
31 -3.5375 1.00000
32 -3.3135 1.00000
33 -2.4938 1.00000
34 -2.4869 1.00000
35 -2.4744 1.00000
36 -2.4726 1.00000
37 -1.5937 1.00000
38 -1.5771 1.00000
39 -1.3870 1.00000
40 -1.2240 1.00000
41 -1.1676 1.00000
42 -1.1631 1.00000
43 -0.9700 1.00000
44 -0.7032 1.00000
45 -0.5724 1.00000
46 -0.4792 1.00000
47 -0.4442 1.00000
48 -0.3594 1.00000
49 -0.3522 1.00000
50 -0.1776 1.00000
51 -0.0167 1.00000
52 0.1068 1.00000
53 0.2714 1.00000
54 0.4396 1.00000
55 0.4660 1.00000
56 0.5520 1.00000
57 0.6692 1.00000
58 0.6737 1.00000
59 0.6796 1.00000
60 0.7344 1.00000
61 0.7784 1.00000
62 0.8490 1.00000
63 0.8910 1.00000
64 0.9133 1.00000
65 0.9731 1.00000
66 1.2308 1.00000
67 1.3436 1.00000
68 1.3523 1.00000
69 1.4685 1.00000
70 1.4967 1.00000
71 1.5161 1.00000
72 1.6323 1.00000
73 1.6750 1.00000
74 1.8591 1.00000
75 1.8654 1.00000
76 1.9751 1.00000
77 2.1067 1.00000
78 2.2168 1.00000
79 2.2566 1.00000
80 2.4050 1.00000
81 2.4251 1.00000
82 2.4849 1.00000
83 2.5379 1.00000
84 2.5651 1.00000
85 2.6163 1.00000
86 2.6728 1.00000
87 2.7251 1.00000
88 2.8325 1.00000
89 2.8373 1.00000
90 2.8600 1.00000
91 2.9148 1.00000
92 3.0712 1.00000
93 3.0937 1.00000
94 3.1365 1.00000
95 3.2105 1.00000
96 3.2475 1.00000
97 3.2820 1.00000
98 3.2874 1.00000
99 3.3565 1.00000
100 3.3757 1.00000
101 3.3885 1.00000
102 3.4681 1.00000
103 3.6375 1.00000
104 3.8638 1.00000
105 5.8660 0.00000
106 5.8909 0.00000
107 6.7394 0.00000
108 6.9227 0.00000
109 6.9237 0.00000
110 7.0103 0.00000
111 7.2288 0.00000
112 7.2396 0.00000
113 7.4469 0.00000
114 7.4982 0.00000
115 7.5576 0.00000
116 7.6235 0.00000
117 7.8113 0.00000
118 7.8418 0.00000
119 7.9393 0.00000
120 8.2176 0.00000
121 8.2454 0.00000
122 8.4702 0.00000
123 8.4879 0.00000
124 8.7837 0.00000
125 9.0724 0.00000
126 9.1972 0.00000
127 9.2843 0.00000
128 9.3949 0.00000
129 9.4128 0.00000
130 9.6260 0.00000
131 9.9536 0.00000
132 10.2895 0.00000
133 10.4605 0.00000
134 10.5124 0.00000
135 10.5175 0.00000
136 10.5524 0.00000
137 10.5572 0.00000
138 10.5939 0.00000
139 10.7812 0.00000
140 10.9375 0.00000
141 10.9870 0.00000
142 11.0819 0.00000
143 11.1289 0.00000
144 11.3803 0.00000
k-point 2 : 0.2000 0.0000 0.0000
band No. band energies occupation
1 -14.5199 1.00000
2 -14.3993 1.00000
3 -14.2631 1.00000
4 -14.1317 1.00000
5 -13.6210 1.00000
6 -13.6194 1.00000
7 -13.3924 1.00000
8 -13.3514 1.00000
9 -13.3457 1.00000
10 -13.1699 1.00000
11 -13.1462 1.00000
12 -13.1188 1.00000
13 -13.0271 1.00000
14 -12.9973 1.00000
15 -12.9596 1.00000
16 -12.9545 1.00000
17 -12.9079 1.00000
18 -12.7938 1.00000
19 -12.5740 1.00000
20 -12.4732 1.00000
21 -12.3745 1.00000
22 -12.3220 1.00000
23 -12.2556 1.00000
24 -12.2272 1.00000
25 -5.8434 1.00000
26 -5.8327 1.00000
27 -5.8237 1.00000
28 -5.7896 1.00000
29 -5.5657 1.00000
30 -5.5076 1.00000
31 -3.7017 1.00000
32 -3.5520 1.00000
33 -2.3419 1.00000
34 -2.3394 1.00000
35 -2.2005 1.00000
36 -2.1891 1.00000
37 -1.3865 1.00000
38 -1.3251 1.00000
39 -1.2581 1.00000
40 -1.2005 1.00000
41 -1.0950 1.00000
42 -1.0523 1.00000
43 -1.0091 1.00000
44 -0.9243 1.00000
45 -0.8514 1.00000
46 -0.4715 1.00000
47 -0.4370 1.00000
48 -0.3005 1.00000
49 -0.2079 1.00000
50 -0.2057 1.00000
51 -0.0206 1.00000
52 0.0628 1.00000
53 0.1489 1.00000
54 0.1875 1.00000
55 0.2477 1.00000
56 0.2837 1.00000
57 0.2905 1.00000
58 0.3737 1.00000
59 0.4482 1.00000
60 0.5145 1.00000
61 0.6147 1.00000
62 0.6848 1.00000
63 0.9531 1.00000
64 0.9951 1.00000
65 1.0397 1.00000
66 1.2171 1.00000
67 1.3220 1.00000
68 1.3415 1.00000
69 1.4310 1.00000
70 1.6229 1.00000
71 1.7322 1.00000
72 1.7792 1.00000
73 1.9587 1.00000
74 1.9972 1.00000
75 2.0595 1.00000
76 2.1439 1.00000
77 2.1443 1.00000
78 2.1921 1.00000
79 2.2111 1.00000
80 2.2727 1.00000
81 2.3535 1.00000
82 2.4201 1.00000
83 2.4733 1.00000
84 2.4929 1.00000
85 2.5533 1.00000
86 2.6105 1.00000
87 2.6917 1.00000
88 2.7434 1.00000
89 2.8436 1.00000
90 2.8798 1.00000
91 2.9450 1.00000
92 3.0133 1.00000
93 3.0485 1.00000
94 3.0850 1.00000
95 3.1193 1.00000
96 3.1844 1.00000
97 3.2107 1.00000
98 3.2409 1.00000
99 3.2674 1.00000
100 3.2844 1.00000
101 3.4828 1.00000
102 3.5068 1.00000
103 3.5972 1.00000
104 3.8359 1.00000
105 5.9272 0.00000
106 5.9843 0.00000
107 6.7896 0.00000
108 6.9020 0.00000
109 6.9507 0.00000
110 7.3259 0.00000
111 7.3698 0.00000
112 7.3734 0.00000
113 7.5452 0.00000
114 7.6131 0.00000
115 7.7507 0.00000
116 7.7537 0.00000
117 7.9406 0.00000
118 7.9481 0.00000
119 8.0257 0.00000
120 8.0617 0.00000
121 8.3615 0.00000
122 8.4029 0.00000
123 8.6723 0.00000
124 8.7764 0.00000
125 8.9581 0.00000
126 9.1601 0.00000
127 9.2451 0.00000
128 9.5869 0.00000
129 9.7111 0.00000
130 9.8209 0.00000
131 9.8777 0.00000
132 10.1559 0.00000
133 10.2244 0.00000
134 10.3606 0.00000
135 10.3741 0.00000
136 10.3900 0.00000
137 10.4257 0.00000
138 10.4743 0.00000
139 10.6281 0.00000
140 10.7402 0.00000
141 10.8591 0.00000
142 11.0718 0.00000
143 11.3096 0.00000
144 11.3452 0.00000
k-point 3 : 0.4000 0.0000 0.0000
band No. band energies occupation
1 -14.2157 1.00000
2 -14.0947 1.00000
3 -14.0028 1.00000
4 -13.8592 1.00000
5 -13.7940 1.00000
6 -13.6570 1.00000
7 -13.6311 1.00000
8 -13.4974 1.00000
9 -13.4665 1.00000
10 -13.4612 1.00000
11 -13.2880 1.00000
12 -13.2754 1.00000
13 -13.0560 1.00000
14 -13.0375 1.00000
15 -12.9912 1.00000
16 -12.9418 1.00000
17 -12.7842 1.00000
18 -12.6727 1.00000
19 -12.6090 1.00000
20 -12.4724 1.00000
21 -12.4177 1.00000
22 -12.3741 1.00000
23 -12.3669 1.00000
24 -12.3572 1.00000
25 -5.8256 1.00000
26 -5.8084 1.00000
27 -5.8062 1.00000
28 -5.7758 1.00000
29 -4.9148 1.00000
30 -4.8927 1.00000
31 -4.1936 1.00000
32 -4.1420 1.00000
33 -1.8074 1.00000
34 -1.8073 1.00000
35 -1.5515 1.00000
36 -1.5496 1.00000
37 -1.3295 1.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
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soft charge-density along one line, spin component 2
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pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 3.3483: real time 3.3569
FORLOC: cpu time 0.0122: real time 0.0122
FORNL : cpu time 13.0174: real time 13.0210
STRESS: cpu time 59.3519: real time 59.5057
FORCOR: cpu time 0.1283: real time 0.1303
FORHAR: cpu time 0.0253: real time 0.0272
MIXING: cpu time 0.0048: real time 0.0048
OFIELD: cpu time 0.0001: real time 0.0001
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
Edisp (eV) -6.13788
E6 (eV) : -2.6282
E8 (eV) : -3.5097
% E8 : 57.18
FORVDW: cpu time 0.5859: real time 0.5893
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 465.66377 465.66377 465.66377
Ewald -3003.45996 -2973.97042 -3514.73628 -0.00000 -0.00000 0.00000
Hartree 1377.83612 1430.33117 1019.15547 -0.00000 -0.00000 -0.00000
E(xc) -1007.99613 -1006.61174 -1010.02401 -0.00000 -0.00000 -0.00000
Local -1524.82058 -1614.59093 -672.53951 0.00000 -0.00000 0.00000
n-local -8.68598 -14.88816 -6.77042 0.00731 -0.00078 0.00354
augment -35.28661 -34.22372 -37.68479 -0.00000 0.00000 0.00000
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Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -4.50048 -4.51417 -4.15635 0.00000 -0.00000 0.00000
-------------------------------------------------------------------------------------
Total 0.20433 0.06927 -0.29833 0.00000 0.00000 0.00000
in kB 0.64420 0.21841 -0.94059 0.00000 0.00000 0.00000
external pressure = -0.03 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 520.00
volume of cell : 508.18
direct lattice vectors reciprocal lattice vectors
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.160E-10 0.773E+02 0.300E-07 0.519E-13 -.568E-13 -.192E-12 -.111E-15 -.773E+02 0.355E-14 0.895E-12 -.414E-01 0.133E-11
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.13357 0.08089 1.27650 -0.000763 0.008883 0.049665
5.37545 2.83953 15.44264 0.000763 0.008883 -0.049665
2.62094 2.83953 1.27650 0.000763 0.008883 0.049665
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5.37306 0.15506 7.08041 -0.002304 0.008359 -0.046987
0.13596 2.91370 9.63873 0.002304 0.008359 0.046987
2.89047 2.91370 7.08041 0.002304 0.008359 -0.046987
2.61855 0.15506 9.63873 -0.002304 0.008359 0.046987
2.73012 5.47613 4.17429 0.020660 -0.036991 -0.013147
2.77890 2.71748 12.54485 -0.020660 -0.036991 0.013147
0.02439 2.71748 4.17429 -0.020660 -0.036991 -0.013147
5.48464 5.47613 12.54485 0.020660 -0.036991 0.013147
5.07086 2.35395 5.96792 -0.021554 -0.006084 0.004986
0.43816 5.11259 10.75123 0.021554 -0.006084 -0.004986
3.19267 5.11259 5.96792 0.021554 -0.006084 0.004986
2.31635 2.35395 10.75123 -0.021554 -0.006084 -0.004986
1.50622 3.71702 4.51354 -0.003127 -0.002673 0.018126
4.00280 0.95838 12.20560 0.003127 -0.002673 -0.018126
1.24829 0.95838 4.51354 0.003127 -0.002673 0.018126
4.26073 3.71702 12.20560 -0.003127 -0.002673 -0.018126
4.33411 4.03540 3.83887 0.025810 -0.000802 -0.007027
1.17491 1.27676 12.88027 -0.025810 -0.000802 0.007027
3.92943 1.27676 3.83887 -0.025810 -0.000802 -0.007027
1.57960 4.03540 12.88027 0.025810 -0.000802 0.007027
5.10110 5.03503 14.34350 -0.016653 -0.004058 -0.019984
0.40793 2.27639 2.37565 0.016653 -0.004058 0.019984
3.16244 2.27639 14.34350 0.016653 -0.004058 -0.019984
2.34659 5.03503 2.37565 -0.016653 -0.004058 0.019984
4.07412 4.06968 0.02466 0.012957 0.014491 0.022930
1.43490 1.31104 16.69448 -0.012957 0.014491 -0.022930
4.18941 1.31104 0.02466 -0.012957 0.014491 0.022930
1.31961 4.06968 16.69448 0.012957 0.014491 -0.022930
4.19014 4.14466 8.38268 -0.012507 0.018874 0.019970
1.31888 1.38602 8.33646 0.012507 0.018874 -0.019970
4.07339 1.38602 8.38268 0.012507 0.018874 0.019970
1.43563 4.14466 8.33646 -0.012507 0.018874 -0.019970
-----------------------------------------------------------------------------------
total drift: 0.000000 0.001631 0.000000
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -269.3526003793 eV
energy without entropy= -269.3526003793 energy(sigma->0) = -269.35260038
d Force = 0.1785496E-02[ 0.102E-02, 0.255E-02] d Energy = 0.1823491E-02-0.380E-04
d Force = 0.3391905E+00[ 0.337E+00, 0.341E+00] d Ewald =-0.7415797E+00 0.108E+01
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 1.0967: real time 1.1044
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.001823 1 .order -0.001816 -0.002758 -0.000874
(g-gl).g = 0.540E-02 g.g = 0.537E-02 gl.gl = 0.108E-01
g(Force) = 0.507E-02 g(Stress)= 0.306E-03 ortho = 0.181E-03
gamma = 0.49952
trial = 0.50474
opt step = 0.73885 (harmonic = 0.73885) maximal distance =0.00277820
next E = -269.352795 (d E = -0.00202)
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.0176: real time 0.0202
FEWALD: cpu time 0.0010: real time 0.0019
GENKIN: cpu time 0.0994: real time 0.0995
ORTHCH: cpu time 4.7349: real time 4.7516
LOOP+: cpu time 314.8063: real time 315.5009
--------------------------------------- Iteration 13( 1) ---------------------------------------
POTLOK: cpu time 0.1382: real time 0.1492
SETDIJ: cpu time 0.9589: real time 0.9638
EDDAV: cpu time 52.2222: real time 52.3819
CHARGE: cpu time 3.2551: real time 3.2739
MIXING: cpu time 0.0046: real time 0.0046
--------------------------------------------
LOOP: cpu time 56.5790: real time 56.7734
eigenvalue-minimisations : 10368
total energy-change (2. order) :-0.4375215E-03 (-0.1288026E-01)
number of electron 208.0000000 magnetization -0.0000000
augmentation part 4.8657482 magnetization -0.0000000
free energy = -0.263215164699E+03 energy without entropy= -0.263215164699E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 13( 2) ---------------------------------------
POTLOK: cpu time 0.1484: real time 0.1555
SETDIJ: cpu time 0.9550: real time 0.9620
EDDIAG: cpu time 5.9823: real time 6.0309
RMM-DIIS: cpu time 35.8662: real time 35.9929
ORTHCH: cpu time 0.4676: real time 0.4676
CHARGE: cpu time 3.2747: real time 3.2772
MIXING: cpu time 0.0047: real time 0.0047
--------------------------------------------
LOOP: cpu time 46.6989: real time 46.8907
eigenvalue-minimisations : 10368
total energy-change (2. order) :-0.1910450E-03 (-0.2953492E-03)
number of electron 208.0000000 magnetization -0.0000000
augmentation part 4.8637870 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5918
0.5918
free energy = -0.263215355744E+03 energy without entropy= -0.263215355744E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 13( 3) ---------------------------------------
POTLOK: cpu time 0.1377: real time 0.1409
SETDIJ: cpu time 0.9617: real time 0.9638
EDDIAG: cpu time 5.9724: real time 5.9906
RMM-DIIS: cpu time 31.1748: real time 31.2995
ORTHCH: cpu time 0.4674: real time 0.4675
CHARGE: cpu time 3.2538: real time 3.2709
MIXING: cpu time 0.0050: real time 0.0050
--------------------------------------------
LOOP: cpu time 41.9728: real time 42.1381
eigenvalue-minimisations : 8380
total energy-change (2. order) : 0.2956868E-04 (-0.4917699E-05)
number of electron 208.0000000 magnetization -0.0000000
augmentation part 4.8645405 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5633
0.9927 2.1339
free energy = -0.263215326175E+03 energy without entropy= -0.263215326175E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 13( 4) ---------------------------------------
POTLOK: cpu time 0.1466: real time 0.1552
SETDIJ: cpu time 0.9568: real time 0.9626
EDDIAG: cpu time 5.9619: real time 6.0065
RMM-DIIS: cpu time 33.7095: real time 33.7136
ORTHCH: cpu time 0.4683: real time 0.4683
CHARGE: cpu time 3.2719: real time 3.2744
MIXING: cpu time 0.0044: real time 0.0044
--------------------------------------------
LOOP: cpu time 44.5193: real time 44.5851
eigenvalue-minimisations : 9434
total energy-change (2. order) : 0.1893780E-04 (-0.5766389E-05)
number of electron 208.0000000 magnetization -0.0000000
augmentation part 4.8654063 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3941
2.4369 0.8727 0.8727
free energy = -0.263215307237E+03 energy without entropy= -0.263215307237E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 13( 5) ---------------------------------------
POTLOK: cpu time 0.1374: real time 0.1404
SETDIJ: cpu time 0.9628: real time 0.9630
EDDIAG: cpu time 6.0223: real time 6.0258
RMM-DIIS: cpu time 22.3228: real time 22.3258
ORTHCH: cpu time 0.4678: real time 0.4678
--------------------------------------------
LOOP: cpu time 29.9143: real time 29.9250
eigenvalue-minimisations : 6156
total energy-change (2. order) : 0.1529188E-06 (-0.5199597E-06)
number of electron 208.0000000 magnetization -0.0000000
augmentation part 4.8654063 magnetization 0.0000000
free energy = -0.263215307085E+03 energy without entropy= -0.263215307085E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.4024 1.1823 0.7215
(the norm of the test charge is 1.0000)
1 -62.3789 2 -62.3789 3 -62.3789 4 -62.3789 5 -62.3602
6 -62.3602 7 -62.3602 8 -62.3602 9 -42.6655 10 -42.6655
11 -42.6655 12 -42.6655 13 -70.0424 14 -70.0424 15 -70.0424
16 -70.0424 17 -70.6933 18 -70.6933 19 -70.6933 20 -70.6933
21 -70.7369 22 -70.7369 23 -70.7369 24 -70.7369 25 -70.0074
26 -70.0074 27 -70.0074 28 -70.0074 29 -70.0877 30 -70.0877
31 -70.0877 32 -70.0877 33 -70.0611 34 -70.0611 35 -70.0611
36 -70.0611
E-fermi : 4.1077 XC(G=0): -10.6031 alpha+bet :-10.9211
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -14.5070 1.00000
3 -14.3651 1.00000
4 -14.2340 1.00000
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24 -12.1507 1.00000
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27 -5.8453 1.00000
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29 -5.7417 1.00000
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47 -0.4420 1.00000
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63 0.8881 1.00000
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69 1.4632 1.00000
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72 1.6314 1.00000
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80 2.4006 1.00000
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92 3.0664 1.00000
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94 3.1309 1.00000
95 3.2070 1.00000
96 3.2534 1.00000
97 3.2792 1.00000
98 3.2901 1.00000
99 3.3605 1.00000
100 3.3756 1.00000
101 3.3891 1.00000
102 3.4670 1.00000
103 3.6388 1.00000
104 3.8637 1.00000
105 5.8617 0.00000
106 5.8866 0.00000
107 6.7405 0.00000
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109 6.9252 0.00000
110 7.0029 0.00000
111 7.2263 0.00000
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113 7.4438 0.00000
114 7.4958 0.00000
115 7.5574 0.00000
116 7.6216 0.00000
117 7.8054 0.00000
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120 8.2140 0.00000
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122 8.4699 0.00000
123 8.4849 0.00000
124 8.7781 0.00000
125 9.0736 0.00000
126 9.1954 0.00000
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128 9.3973 0.00000
129 9.4103 0.00000
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131 9.9520 0.00000
132 10.2873 0.00000
133 10.4634 0.00000
134 10.5071 0.00000
135 10.5167 0.00000
136 10.5475 0.00000
137 10.5585 0.00000
138 10.5931 0.00000
139 10.7826 0.00000
140 10.9364 0.00000
141 10.9873 0.00000
142 11.0822 0.00000
143 11.1256 0.00000
144 11.3813 0.00000
k-point 2 : 0.2000 0.0000 0.0000
band No. band energies occupation
1 -14.5190 1.00000
2 -14.3967 1.00000
3 -14.2680 1.00000
4 -14.1347 1.00000
5 -13.6266 1.00000
6 -13.6249 1.00000
7 -13.3938 1.00000
8 -13.3517 1.00000
9 -13.3485 1.00000
10 -13.1726 1.00000
11 -13.1512 1.00000
12 -13.1228 1.00000
13 -13.0286 1.00000
14 -12.9995 1.00000
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17 -12.9098 1.00000
18 -12.7918 1.00000
19 -12.5775 1.00000
20 -12.4772 1.00000
21 -12.3779 1.00000
22 -12.3251 1.00000
23 -12.2505 1.00000
24 -12.2260 1.00000
25 -5.8392 1.00000
26 -5.8306 1.00000
27 -5.8238 1.00000
28 -5.7882 1.00000
29 -5.5638 1.00000
30 -5.5073 1.00000
31 -3.7031 1.00000
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33 -2.3467 1.00000
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51 -0.0226 1.00000
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55 0.2460 1.00000
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64 0.9923 1.00000
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70 1.6200 1.00000
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95 3.1199 1.00000
96 3.1845 1.00000
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98 3.2384 1.00000
99 3.2686 1.00000
100 3.2832 1.00000
101 3.4828 1.00000
102 3.5059 1.00000
103 3.5981 1.00000
104 3.8357 1.00000
105 5.9233 0.00000
106 5.9803 0.00000
107 6.7855 0.00000
108 6.9015 0.00000
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110 7.3196 0.00000
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112 7.3715 0.00000
113 7.5450 0.00000
114 7.6101 0.00000
115 7.7448 0.00000
116 7.7522 0.00000
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118 7.9447 0.00000
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120 8.0580 0.00000
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124 8.7720 0.00000
125 8.9572 0.00000
126 9.1577 0.00000
127 9.2457 0.00000
128 9.5896 0.00000
129 9.7083 0.00000
130 9.8184 0.00000
131 9.8761 0.00000
132 10.1537 0.00000
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135 10.3748 0.00000
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138 10.4740 0.00000
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140 10.7391 0.00000
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142 11.0719 0.00000
143 11.3043 0.00000
144 11.3433 0.00000
k-point 3 : 0.4000 0.0000 0.0000
band No. band energies occupation
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2 -14.0923 1.00000
3 -14.0075 1.00000
4 -13.8621 1.00000
5 -13.7946 1.00000
6 -13.6556 1.00000
7 -13.6357 1.00000
8 -13.5001 1.00000
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10 -13.4655 1.00000
11 -13.2938 1.00000
12 -13.2812 1.00000
13 -13.0575 1.00000
14 -13.0396 1.00000
15 -12.9926 1.00000
16 -12.9431 1.00000
17 -12.7821 1.00000
18 -12.6702 1.00000
19 -12.6105 1.00000
20 -12.4706 1.00000
21 -12.4213 1.00000
22 -12.3733 1.00000
23 -12.3694 1.00000
24 -12.3596 1.00000
25 -5.8218 1.00000
26 -5.8085 1.00000
27 -5.8039 1.00000
28 -5.7747 1.00000
29 -4.9125 1.00000
30 -4.8937 1.00000
31 -4.1937 1.00000
32 -4.1423 1.00000
33 -1.8117 1.00000
34 -1.8114 1.00000
35 -1.5562 1.00000
36 -1.5537 1.00000
37 -1.3289 1.00000
38 -1.3208 1.00000
39 -1.2424 1.00000
40 -1.0468 1.00000
41 -1.0258 1.00000
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69 1.4417 1.00000
70 1.4828 1.00000
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75 2.0205 1.00000
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143 11.7782 0.00000
144 11.9263 0.00000
k-point 4 : 0.0000 0.2000 0.0000
band No. band energies occupation
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3 -14.2665 1.00000
4 -14.1326 1.00000
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31 -3.7167 1.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 3.2732: real time 3.2738
FORLOC: cpu time 0.0128: real time 0.0128
FORNL : cpu time 12.8684: real time 12.9141
STRESS: cpu time 59.5205: real time 59.7557
FORCOR: cpu time 0.1283: real time 0.1299
FORHAR: cpu time 0.0251: real time 0.0270
MIXING: cpu time 0.0047: real time 0.0047
OFIELD: cpu time 0.0001: real time 0.0001
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
Edisp (eV) -6.13752
E6 (eV) : -2.6280
E8 (eV) : -3.5095
% E8 : 57.18
FORVDW: cpu time 0.5811: real time 0.5832
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 465.60256 465.60256 465.60256
Ewald -3003.08323 -2973.20741 -3515.53051 -0.00000 -0.00000 -0.00000
Hartree 1377.97070 1430.45784 1018.85662 -0.00000 -0.00000 -0.00000
E(xc) -1007.98882 -1006.60426 -1009.99036 -0.00000 -0.00000 -0.00000
Local -1525.29406 -1615.44139 -671.44516 -0.00000 0.00000 0.00000
n-local -8.68963 -14.86276 -6.83021 0.00602 -0.00084 0.00349
augment -35.28384 -34.22635 -37.69896 -0.00000 0.00000 0.00000
Kinetic 3741.53600 3752.88404 3760.57949 0.09953 0.00335 -0.01446
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -4.50264 -4.51637 -4.15643 0.00000 -0.00000 -0.00000
-------------------------------------------------------------------------------------
Total 0.26704 0.08591 -0.61297 0.00000 0.00000 0.00000
in kB 0.84182 0.27083 -1.93231 0.00000 0.00000 0.00000
external pressure = -0.27 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 520.00
volume of cell : 508.24
direct lattice vectors reciprocal lattice vectors
5.508965576 0.000000000 0.000000000 0.181522281 0.000000000 0.000000000
0.000000000 5.516937040 0.000000000 0.000000000 0.181259999 0.000000000
0.000000000 0.000000000 16.722559628 0.000000000 0.000000000 0.059799458
length of vectors
5.508965576 5.516937040 16.722559628 0.181522281 0.181259999 0.059799458
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.289E+02 0.233E+02 -.325E+02 -.310E+02 -.254E+02 0.380E+02 0.205E+01 0.208E+01 -.535E+01 -.114E-03 0.144E-03 -.310E-03
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0.338E+00 -.428E+00 -.262E+02 0.299E+00 0.458E+01 0.306E+02 -.624E+00 -.413E+01 -.439E+01 0.215E-02 0.208E-02 0.426E-02
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-.323E+00 -.565E+00 -.271E+02 -.272E+00 0.466E+01 0.316E+02 0.583E+00 -.407E+01 -.454E+01 -.212E-02 0.202E-02 0.375E-02
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0.323E+00 -.565E+00 -.271E+02 0.272E+00 0.466E+01 0.316E+02 -.583E+00 -.407E+01 -.454E+01 0.212E-02 0.202E-02 0.375E-02
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-----------------------------------------------------------------------------------------------
0.528E-11 0.774E+02 0.353E-07 0.224E-13 0.145E-12 -.217E-12 0.355E-14 -.774E+02 0.000E+00 -.752E-12 -.181E-01 -.212E-11
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.13445 0.08126 1.27689 -0.007540 0.006762 0.039766
5.37451 2.83973 15.44567 0.007540 0.006762 -0.039766
2.62003 2.83973 1.27689 0.007540 0.006762 0.039766
2.88893 0.08126 15.44567 -0.007540 0.006762 -0.039766
5.37213 0.15542 7.08175 0.002719 0.006560 -0.037302
0.13683 2.91389 9.64081 -0.002719 0.006560 0.037302
2.89132 2.91389 7.08175 -0.002719 0.006560 -0.037302
2.61765 0.15542 9.64081 0.002719 0.006560 0.037302
2.72968 5.47581 4.17547 0.054205 -0.046882 -0.032353
2.77929 2.71734 12.54709 -0.054205 -0.046882 0.032353
0.02481 2.71734 4.17547 -0.054205 -0.046882 -0.032353
5.48416 5.47581 12.54709 0.054205 -0.046882 0.032353
5.07009 2.35294 5.96924 -0.014343 0.001985 -0.011671
0.43888 5.11141 10.75332 0.014343 0.001985 0.011671
3.19336 5.11141 5.96924 0.014343 0.001985 -0.011671
2.31560 2.35294 10.75332 -0.014343 0.001985 0.011671
1.50585 3.71666 4.51484 0.010966 0.005537 0.021131
4.00312 0.95820 12.20772 -0.010966 0.005537 -0.021131
1.24863 0.95820 4.51484 -0.010966 0.005537 0.021131
4.26033 3.71666 12.20772 0.010966 0.005537 -0.021131
4.33442 4.03553 3.83950 0.036695 -0.013586 -0.001821
1.17455 1.27707 12.88306 -0.036695 -0.013586 0.001821
3.92903 1.27707 3.83950 -0.036695 -0.013586 -0.001821
1.57993 4.03553 12.88306 0.036695 -0.013586 0.001821
5.10067 5.03366 14.34648 -0.013673 0.007964 -0.047527
0.40829 2.27519 2.37608 0.013673 0.007964 0.047527
3.16278 2.27519 14.34648 0.013673 0.007964 -0.047527
2.34619 5.03366 2.37608 -0.013673 0.007964 0.047527
4.07461 4.06986 0.02554 0.011491 0.013368 0.019370
1.43436 1.31139 16.69702 -0.011491 0.013368 -0.019370
4.18884 1.31139 0.02554 -0.011491 0.013368 0.019370
1.32012 4.06986 16.69702 0.011491 0.013368 -0.019370
4.18958 4.14483 8.38521 -0.010995 0.018292 0.016466
1.31938 1.38637 8.33735 0.010995 0.018292 -0.016466
4.07387 1.38637 8.38521 0.010995 0.018292 0.016466
1.43510 4.14483 8.33735 -0.010995 0.018292 -0.016466
-----------------------------------------------------------------------------------
total drift: 0.000000 -0.000178 0.000000
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -269.3528228430 eV
energy without entropy= -269.3528228430 energy(sigma->0) = -269.35282284
d Force = 0.3150188E-03[ 0.157E-03, 0.473E-03] d Energy = 0.2224637E-03 0.926E-04
d Force = 0.1559306E+00[ 0.156E+00, 0.156E+00] d Ewald =-0.3453962E+00 0.501E+00
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 1.1006: real time 1.1025
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.0181: real time 0.0204
FEWALD: cpu time 0.0010: real time 0.0020
GENKIN: cpu time 0.0998: real time 0.0998
ORTHCH: cpu time 4.7363: real time 4.7369
LOOP+: cpu time 303.5661: real time 304.4969
--------------------------------------- Iteration 14( 1) ---------------------------------------
POTLOK: cpu time 0.1367: real time 0.1473
SETDIJ: cpu time 0.9631: real time 0.9636
EDDAV: cpu time 52.2671: real time 52.3591
CHARGE: cpu time 3.2704: real time 3.2731
MIXING: cpu time 0.0042: real time 0.0042
--------------------------------------------
LOOP: cpu time 56.6415: real time 56.7475
eigenvalue-minimisations : 10368
total energy-change (2. order) :-0.1056016E-02 (-0.5507364E-01)
number of electron 208.0000000 magnetization -0.0000000
augmentation part 4.8638305 magnetization -0.0000000
free energy = -0.263216363253E+03 energy without entropy= -0.263216363253E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 14( 2) ---------------------------------------
POTLOK: cpu time 0.1464: real time 0.1520
SETDIJ: cpu time 0.9627: real time 0.9628
EDDIAG: cpu time 5.9921: real time 5.9950
RMM-DIIS: cpu time 35.8389: real time 35.9779
ORTHCH: cpu time 0.4679: real time 0.4680
CHARGE: cpu time 3.2479: real time 3.2741
MIXING: cpu time 0.0048: real time 0.0048
--------------------------------------------
LOOP: cpu time 46.6608: real time 46.8348
eigenvalue-minimisations : 10368
total energy-change (2. order) :-0.9791738E-03 (-0.1177050E-02)
number of electron 208.0000000 magnetization -0.0000000
augmentation part 4.8636084 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7634
0.7634
free energy = -0.263217342427E+03 energy without entropy= -0.263217342427E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 14( 3) ---------------------------------------
POTLOK: cpu time 0.1383: real time 0.1420
SETDIJ: cpu time 0.9554: real time 0.9627
EDDIAG: cpu time 5.9689: real time 5.9952
RMM-DIIS: cpu time 36.2330: real time 36.4291
ORTHCH: cpu time 0.4656: real time 0.4657
CHARGE: cpu time 3.2550: real time 3.2705
MIXING: cpu time 0.0051: real time 0.0051
--------------------------------------------
LOOP: cpu time 47.0214: real time 47.2704
eigenvalue-minimisations : 10384
total energy-change (2. order) : 0.1010537E-03 (-0.2324405E-04)
number of electron 208.0000000 magnetization -0.0000000
augmentation part 4.8642960 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2356
0.9937 1.4775
free energy = -0.263217241373E+03 energy without entropy= -0.263217241373E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 14( 4) ---------------------------------------
POTLOK: cpu time 0.1651: real time 0.1741
SETDIJ: cpu time 0.9566: real time 0.9633
EDDIAG: cpu time 5.9557: real time 5.9846
RMM-DIIS: cpu time 34.1359: real time 34.3100
ORTHCH: cpu time 0.4678: real time 0.4678
CHARGE: cpu time 3.2725: real time 3.2754
MIXING: cpu time 0.0054: real time 0.0054
--------------------------------------------
LOOP: cpu time 44.9591: real time 45.1805
eigenvalue-minimisations : 9792
total energy-change (2. order) : 0.4666561E-04 (-0.9427427E-05)
number of electron 208.0000000 magnetization -0.0000000
augmentation part 4.8645031 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3762
2.4271 0.9247 0.7769
free energy = -0.263217194707E+03 energy without entropy= -0.263217194707E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 14( 5) ---------------------------------------
POTLOK: cpu time 0.1394: real time 0.1422
SETDIJ: cpu time 0.9629: real time 0.9630
EDDIAG: cpu time 5.9902: real time 5.9938
RMM-DIIS: cpu time 27.4632: real time 27.5082
ORTHCH: cpu time 0.4685: real time 0.4686
--------------------------------------------
LOOP: cpu time 35.0263: real time 35.0780
eigenvalue-minimisations : 7010
total energy-change (2. order) : 0.1880995E-05 (-0.2612791E-05)
number of electron 208.0000000 magnetization -0.0000000
augmentation part 4.8645031 magnetization -0.0000000
free energy = -0.263217192826E+03 energy without entropy= -0.263217192826E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.4024 1.1823 0.7215
(the norm of the test charge is 1.0000)
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36 -70.0442
E-fermi : 4.1068 XC(G=0): -10.6030 alpha+bet :-10.9210
spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 3.1816: real time 3.3692
FORLOC: cpu time 0.0276: real time 0.0276
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STRESS: cpu time 58.0059: real time 58.1217
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MIXING: cpu time 0.0047: real time 0.0047
OFIELD: cpu time 0.0001: real time 0.0001
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
Edisp (eV) -6.13705
E6 (eV) : -2.6282
E8 (eV) : -3.5088
% E8 : 57.17
FORVDW: cpu time 0.5738: real time 0.5756
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 465.59628 465.59628 465.59628
Ewald -3004.75677 -2973.14863 -3513.98103 -0.00000 -0.00000 -0.00000
Hartree 1377.85983 1430.46274 1018.84193 -0.00000 -0.00000 -0.00000
E(xc) -1007.94187 -1006.59460 -1009.99341 -0.00000 -0.00000 -0.00000
Local -1523.67422 -1615.53055 -672.79727 0.00000 0.00000 -0.00000
n-local -8.85855 -14.86642 -6.71636 -0.00110 -0.00082 0.00348
augment -35.27967 -34.23847 -37.72539 -0.00000 0.00000 0.00000
Kinetic 3741.62761 3752.90651 3760.34185 0.09364 0.00329 -0.01453
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -4.50407 -4.51911 -4.15782 -0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 0.06856 0.06774 -0.59122 0.00000 0.00000 0.00000
in kB 0.21613 0.21355 -1.86373 0.00000 0.00000 0.00000
external pressure = -0.48 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 520.00
volume of cell : 508.25
direct lattice vectors reciprocal lattice vectors
5.509964732 0.000000000 0.000000000 0.181489365 0.000000000 0.000000000
0.000000000 5.516746310 0.000000000 0.000000000 0.181266265 0.000000000
0.000000000 0.000000000 16.720331010 0.000000000 0.000000000 0.059807428
length of vectors
5.509964732 5.516746310 16.720331010 0.181489365 0.181266265 0.059807428
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.289E+02 0.234E+02 -.321E+02 -.309E+02 -.255E+02 0.376E+02 0.204E+01 0.209E+01 -.536E+01 -.414E-03 -.132E-04 0.243E-02
-.289E+02 0.234E+02 0.321E+02 0.309E+02 -.255E+02 -.376E+02 -.204E+01 0.209E+01 0.536E+01 0.414E-03 -.132E-04 -.243E-02
-.289E+02 0.234E+02 -.321E+02 0.309E+02 -.255E+02 0.376E+02 -.204E+01 0.209E+01 -.536E+01 0.414E-03 -.132E-04 0.243E-02
0.289E+02 0.234E+02 0.321E+02 -.309E+02 -.255E+02 -.376E+02 0.204E+01 0.209E+01 0.536E+01 -.414E-03 -.132E-04 -.243E-02
-.296E+02 0.247E+02 0.289E+02 0.318E+02 -.268E+02 -.342E+02 -.214E+01 0.214E+01 0.523E+01 0.411E-03 0.573E-04 0.184E-03
0.296E+02 0.247E+02 -.289E+02 -.318E+02 -.268E+02 0.342E+02 0.214E+01 0.214E+01 -.523E+01 -.411E-03 0.573E-04 -.184E-03
0.296E+02 0.247E+02 0.289E+02 -.318E+02 -.268E+02 -.342E+02 0.214E+01 0.214E+01 0.523E+01 -.411E-03 0.573E-04 0.184E-03
-.296E+02 0.247E+02 -.289E+02 0.318E+02 -.268E+02 0.342E+02 -.214E+01 0.214E+01 -.523E+01 0.411E-03 0.573E-04 -.184E-03
-.379E+01 0.102E+02 -.154E+01 0.363E+01 -.942E+01 0.159E+01 0.161E+00 -.768E+00 -.238E-01 -.295E-03 0.127E-02 0.156E-02
0.379E+01 0.102E+02 0.154E+01 -.363E+01 -.942E+01 -.159E+01 -.161E+00 -.768E+00 0.238E-01 0.295E-03 0.127E-02 -.156E-02
0.379E+01 0.102E+02 -.154E+01 -.363E+01 -.942E+01 0.159E+01 -.161E+00 -.768E+00 -.238E-01 0.295E-03 0.127E-02 0.156E-02
-.379E+01 0.102E+02 0.154E+01 0.363E+01 -.942E+01 -.159E+01 0.161E+00 -.768E+00 0.238E-01 -.295E-03 0.127E-02 -.156E-02
0.599E+01 -.548E+01 -.113E+03 -.747E+01 0.500E+01 0.130E+03 0.148E+01 0.491E+00 -.163E+02 -.405E-02 -.425E-02 0.120E-02
-.599E+01 -.548E+01 0.113E+03 0.747E+01 0.500E+01 -.130E+03 -.148E+01 0.491E+00 0.163E+02 0.405E-02 -.425E-02 -.120E-02
-.599E+01 -.548E+01 -.113E+03 0.747E+01 0.500E+01 0.130E+03 -.148E+01 0.491E+00 -.163E+02 0.405E-02 -.425E-02 0.120E-02
0.599E+01 -.548E+01 0.113E+03 -.747E+01 0.500E+01 -.130E+03 0.148E+01 0.491E+00 0.163E+02 -.405E-02 -.425E-02 -.120E-02
-.369E+02 0.157E+01 -.554E+02 0.507E+02 0.329E+01 0.614E+02 -.137E+02 -.488E+01 -.595E+01 -.214E-02 0.207E-03 0.648E-02
0.369E+02 0.157E+01 0.554E+02 -.507E+02 0.329E+01 -.614E+02 0.137E+02 -.488E+01 0.595E+01 0.214E-02 0.207E-03 -.648E-02
0.369E+02 0.157E+01 -.554E+02 -.507E+02 0.329E+01 0.614E+02 0.137E+02 -.488E+01 -.595E+01 0.214E-02 0.207E-03 0.648E-02
-.369E+02 0.157E+01 0.554E+02 0.507E+02 0.329E+01 -.614E+02 -.137E+02 -.488E+01 0.595E+01 -.214E-02 0.207E-03 -.648E-02
0.670E+01 -.350E+02 0.520E+02 -.151E+02 0.462E+02 -.580E+02 0.844E+01 -.113E+02 0.594E+01 0.801E-02 0.748E-03 0.251E-02
-.670E+01 -.350E+02 -.520E+02 0.151E+02 0.462E+02 0.580E+02 -.844E+01 -.113E+02 -.594E+01 -.801E-02 0.748E-03 -.251E-02
-.670E+01 -.350E+02 0.520E+02 0.151E+02 0.462E+02 -.580E+02 -.844E+01 -.113E+02 0.594E+01 -.801E-02 0.748E-03 0.251E-02
0.670E+01 -.350E+02 -.520E+02 -.151E+02 0.462E+02 0.580E+02 0.844E+01 -.113E+02 -.594E+01 0.801E-02 0.748E-03 -.251E-02
0.219E+01 0.102E+01 -.109E+03 -.296E+01 -.204E+01 0.126E+03 0.757E+00 0.103E+01 -.163E+02 -.335E-02 -.454E-02 -.891E-02
-.219E+01 0.102E+01 0.109E+03 0.296E+01 -.204E+01 -.126E+03 -.757E+00 0.103E+01 0.163E+02 0.335E-02 -.454E-02 0.891E-02
-.219E+01 0.102E+01 -.109E+03 0.296E+01 -.204E+01 0.126E+03 -.757E+00 0.103E+01 -.163E+02 0.335E-02 -.454E-02 -.891E-02
0.219E+01 0.102E+01 0.109E+03 -.296E+01 -.204E+01 -.126E+03 0.757E+00 0.103E+01 0.163E+02 -.335E-02 -.454E-02 0.891E-02
0.319E+00 -.409E+00 -.262E+02 0.305E+00 0.455E+01 0.306E+02 -.617E+00 -.414E+01 -.442E+01 0.359E-02 0.378E-02 0.782E-02
-.319E+00 -.409E+00 0.262E+02 -.305E+00 0.455E+01 -.306E+02 0.617E+00 -.414E+01 0.442E+01 -.359E-02 0.378E-02 -.782E-02
-.319E+00 -.409E+00 -.262E+02 -.305E+00 0.455E+01 0.306E+02 0.617E+00 -.414E+01 -.442E+01 -.359E-02 0.378E-02 0.782E-02
0.319E+00 -.409E+00 0.262E+02 0.305E+00 0.455E+01 -.306E+02 -.617E+00 -.414E+01 0.442E+01 0.359E-02 0.378E-02 -.782E-02
-.311E+00 -.538E+00 -.272E+02 -.271E+00 0.462E+01 0.318E+02 0.575E+00 -.407E+01 -.458E+01 -.340E-02 0.436E-02 0.701E-02
0.311E+00 -.538E+00 0.272E+02 0.271E+00 0.462E+01 -.318E+02 -.575E+00 -.407E+01 0.458E+01 0.340E-02 0.436E-02 -.701E-02
0.311E+00 -.538E+00 -.272E+02 0.271E+00 0.462E+01 0.318E+02 -.575E+00 -.407E+01 -.458E+01 0.340E-02 0.436E-02 0.701E-02
-.311E+00 -.538E+00 0.272E+02 -.271E+00 0.462E+01 -.318E+02 0.575E+00 -.407E+01 0.458E+01 -.340E-02 0.436E-02 -.701E-02
-----------------------------------------------------------------------------------------------
0.145E-10 0.775E+02 0.509E-07 0.128E-13 -.604E-13 0.245E-12 0.178E-14 -.775E+02 -.711E-14 0.721E-12 0.650E-02 0.131E-11
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.13565 0.08204 1.27798 -0.014747 0.005524 0.008940
5.37431 2.84041 15.44235 0.014747 0.005524 -0.008940
2.61933 2.84041 1.27798 0.014747 0.005524 0.008940
2.89063 0.08204 15.44235 -0.014747 0.005524 -0.008940
5.37182 0.15616 7.07965 0.014820 0.004892 -0.004076
0.13815 2.91454 9.64068 -0.014820 0.004892 0.004076
2.89313 2.91454 7.07965 -0.014820 0.004892 -0.004076
2.61684 0.15616 9.64068 0.014820 0.004892 0.004076
2.73096 5.47442 4.17457 -0.001348 -0.025151 0.026385
2.77901 2.71605 12.54576 0.001348 -0.025151 -0.026385
0.02403 2.71605 4.17457 0.001348 -0.025151 0.026385
5.48594 5.47442 12.54576 -0.001348 -0.025151 -0.026385
5.06949 2.35156 5.96829 -0.010240 0.008758 -0.027235
0.44047 5.10993 10.75204 0.010240 0.008758 0.027235
3.19545 5.10993 5.96829 0.010240 0.008758 -0.027235
2.31451 2.35156 10.75204 -0.010240 0.008758 0.027235
1.50586 3.71649 4.51538 -0.019210 -0.019567 0.011403
4.00410 0.95812 12.20495 0.019210 -0.019567 -0.011403
1.24912 0.95812 4.51538 0.019210 -0.019567 0.011403
4.26084 3.71649 12.20495 -0.019210 -0.019567 -0.011403
4.33673 4.03564 3.83870 0.017116 -0.003326 -0.012388
1.17324 1.27726 12.88163 -0.017116 -0.003326 0.012388
3.92822 1.27726 3.83870 -0.017116 -0.003326 -0.012388
1.58175 4.03564 12.88163 0.017116 -0.003326 0.012388
5.10065 5.03206 14.34337 -0.013012 0.005781 -0.019295
0.40932 2.27368 2.37696 0.013012 0.005781 0.019295
3.16430 2.27368 14.34337 0.013012 0.005781 -0.019295
2.34567 5.03206 2.37696 -0.013012 0.005781 0.019295
4.07648 4.07075 0.02742 0.008242 0.009296 0.010740
1.43349 1.31238 16.69291 -0.008242 0.009296 -0.010740
4.18847 1.31238 0.02742 -0.008242 0.009296 0.010740
1.32149 4.07075 16.69291 0.008242 0.009296 -0.010740
4.18924 4.14586 8.38581 -0.007317 0.013793 0.009764
1.32072 1.38749 8.33452 0.007317 0.013793 -0.009764
4.07571 1.38749 8.38581 0.007317 0.013793 0.009764
1.43426 4.14586 8.33452 -0.007317 0.013793 -0.009764
-----------------------------------------------------------------------------------
total drift: 0.000000 -0.001168 0.000000
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -269.3542456378 eV
energy without entropy= -269.3542456378 energy(sigma->0) = -269.35424564
d Force = 0.1300218E-02[ 0.683E-03, 0.192E-02] d Energy = 0.1422795E-02-0.123E-03
d Force = 0.3857814E-01[ 0.366E-01, 0.405E-01] d Ewald = 0.6511309E-01-0.265E-01
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 1.1038: real time 1.1042
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.001423 1 .order -0.001408 -0.002045 -0.000772
(g-gl).g = 0.357E-02 g.g = 0.364E-02 gl.gl = 0.537E-02
g(Force) = 0.303E-02 g(Stress)= 0.609E-03 ortho = 0.101E-03
gamma = 0.66364
trial = 0.55156
opt step = 0.88586 (harmonic = 0.88586) maximal distance =0.00302203
next E = -269.354465 (d E = -0.00164)
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.0181: real time 0.0202
FEWALD: cpu time 0.0010: real time 0.0019
GENKIN: cpu time 0.0991: real time 0.0991
ORTHCH: cpu time 4.5432: real time 4.5444
LOOP+: cpu time 312.5837: real time 314.2776
--------------------------------------- Iteration 15( 1) ---------------------------------------
POTLOK: cpu time 0.1395: real time 0.1461
SETDIJ: cpu time 0.9619: real time 0.9622
EDDAV: cpu time 51.4693: real time 51.5637
CHARGE: cpu time 3.2814: real time 3.2839
MIXING: cpu time 0.0061: real time 0.0061
--------------------------------------------
LOOP: cpu time 55.8581: real time 55.9621
eigenvalue-minimisations : 10368
total energy-change (2. order) :-0.2068309E-03 (-0.2027781E-01)
number of electron 208.0000000 magnetization -0.0000000
augmentation part 4.8635633 magnetization -0.0000000
free energy = -0.263217401538E+03 energy without entropy= -0.263217401538E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 15( 2) ---------------------------------------
POTLOK: cpu time 0.1461: real time 0.1536
SETDIJ: cpu time 0.9628: real time 0.9630
EDDIAG: cpu time 6.0162: real time 6.0185
RMM-DIIS: cpu time 36.0591: real time 36.0679
ORTHCH: cpu time 0.4675: real time 0.4676
CHARGE: cpu time 3.2531: real time 3.2552
MIXING: cpu time 0.0052: real time 0.0052
--------------------------------------------
LOOP: cpu time 46.9101: real time 46.9309
eigenvalue-minimisations : 10368
total energy-change (2. order) :-0.3657852E-03 (-0.4386837E-03)
number of electron 208.0000000 magnetization -0.0000000
augmentation part 4.8634287 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7612
0.7612
free energy = -0.263217767324E+03 energy without entropy= -0.263217767324E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 15( 3) ---------------------------------------
POTLOK: cpu time 0.1383: real time 0.1429
SETDIJ: cpu time 0.9627: real time 0.9629
EDDIAG: cpu time 5.9802: real time 5.9828
RMM-DIIS: cpu time 35.7764: real time 35.9297
ORTHCH: cpu time 0.4660: real time 0.4676
CHARGE: cpu time 3.2357: real time 3.2509
MIXING: cpu time 0.0049: real time 0.0049
--------------------------------------------
LOOP: cpu time 46.5642: real time 46.7418
eigenvalue-minimisations : 10118
total energy-change (2. order) : 0.3708732E-04 (-0.8659309E-05)
number of electron 208.0000000 magnetization -0.0000000
augmentation part 4.8638608 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2330
0.9802 1.4857
free energy = -0.263217730236E+03 energy without entropy= -0.263217730236E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 15( 4) ---------------------------------------
POTLOK: cpu time 0.1412: real time 0.1479
SETDIJ: cpu time 0.9568: real time 0.9597
EDDIAG: cpu time 5.9542: real time 5.9862
RMM-DIIS: cpu time 30.9214: real time 31.1055
ORTHCH: cpu time 0.4677: real time 0.4678
CHARGE: cpu time 3.2359: real time 3.2537
MIXING: cpu time 0.0050: real time 0.0050
--------------------------------------------
LOOP: cpu time 41.6822: real time 41.9258
eigenvalue-minimisations : 8252
total energy-change (2. order) : 0.1711596E-04 (-0.3385360E-05)
number of electron 208.0000000 magnetization -0.0000000
augmentation part 4.8640024 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3824
2.4483 0.9275 0.7713
free energy = -0.263217713120E+03 energy without entropy= -0.263217713120E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 15( 5) ---------------------------------------
POTLOK: cpu time 0.1361: real time 0.1427
SETDIJ: cpu time 0.9622: real time 0.9635
EDDIAG: cpu time 5.9584: real time 5.9768
RMM-DIIS: cpu time 24.2450: real time 24.2758
ORTHCH: cpu time 0.4691: real time 0.4691
--------------------------------------------
LOOP: cpu time 31.7728: real time 31.8301
eigenvalue-minimisations : 6378
total energy-change (2. order) : 0.6254886E-06 (-0.1027383E-05)
number of electron 208.0000000 magnetization -0.0000000
augmentation part 4.8640024 magnetization -0.0000000
free energy = -0.263217712495E+03 energy without entropy= -0.263217712495E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.4024 1.1823 0.7215
(the norm of the test charge is 1.0000)
1 -62.3884 2 -62.3884 3 -62.3884 4 -62.3884 5 -62.3423
6 -62.3423 7 -62.3423 8 -62.3423 9 -42.6738 10 -42.6738
11 -42.6738 12 -42.6738 13 -70.0459 14 -70.0459 15 -70.0459
16 -70.0459 17 -70.6845 18 -70.6845 19 -70.6845 20 -70.6845
21 -70.7511 22 -70.7511 23 -70.7511 24 -70.7511 25 -70.0306
26 -70.0306 27 -70.0306 28 -70.0306 29 -70.0877 30 -70.0877
31 -70.0877 32 -70.0877 33 -70.0342 34 -70.0342 35 -70.0342
36 -70.0342
E-fermi : 4.1062 XC(G=0): -10.6030 alpha+bet :-10.9209
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -14.6211 1.00000
2 -14.4871 1.00000
3 -14.3695 1.00000
4 -14.2285 1.00000
5 -13.6825 1.00000
6 -13.6823 1.00000
7 -13.3073 1.00000
8 -13.2901 1.00000
9 -13.2167 1.00000
10 -13.0780 1.00000
11 -13.0730 1.00000
12 -13.0511 1.00000
13 -13.0458 1.00000
14 -13.0117 1.00000
15 -12.9621 1.00000
16 -12.9230 1.00000
17 -12.8151 1.00000
18 -12.8148 1.00000
19 -12.5650 1.00000
20 -12.5171 1.00000
21 -12.3970 1.00000
22 -12.3190 1.00000
23 -12.1732 1.00000
24 -12.1207 1.00000
25 -5.9666 1.00000
26 -5.9180 1.00000
27 -5.8467 1.00000
28 -5.8046 1.00000
29 -5.7395 1.00000
30 -5.5828 1.00000
31 -3.5492 1.00000
32 -3.3194 1.00000
33 -2.5058 1.00000
34 -2.4989 1.00000
35 -2.4813 1.00000
36 -2.4796 1.00000
37 -1.6032 1.00000
38 -1.5866 1.00000
39 -1.3913 1.00000
40 -1.2348 1.00000
41 -1.1778 1.00000
42 -1.1694 1.00000
43 -0.9813 1.00000
44 -0.7235 1.00000
45 -0.5673 1.00000
46 -0.4609 1.00000
47 -0.4216 1.00000
48 -0.3549 1.00000
49 -0.3453 1.00000
50 -0.1808 1.00000
51 -0.0179 1.00000
52 0.1070 1.00000
53 0.2631 1.00000
54 0.4262 1.00000
55 0.4698 1.00000
56 0.5419 1.00000
57 0.6604 1.00000
58 0.6644 1.00000
59 0.6738 1.00000
60 0.7194 1.00000
61 0.7734 1.00000
62 0.8447 1.00000
63 0.8918 1.00000
64 0.9072 1.00000
65 0.9705 1.00000
66 1.2250 1.00000
67 1.3469 1.00000
68 1.3487 1.00000
69 1.4652 1.00000
70 1.4932 1.00000
71 1.5044 1.00000
72 1.6265 1.00000
73 1.6629 1.00000
74 1.8525 1.00000
75 1.8607 1.00000
76 1.9621 1.00000
77 2.1185 1.00000
78 2.2180 1.00000
79 2.2468 1.00000
80 2.3914 1.00000
81 2.4265 1.00000
82 2.4782 1.00000
83 2.5260 1.00000
84 2.5566 1.00000
85 2.6180 1.00000
86 2.6900 1.00000
87 2.7214 1.00000
88 2.8415 1.00000
89 2.8459 1.00000
90 2.8860 1.00000
91 2.9033 1.00000
92 3.0618 1.00000
93 3.1001 1.00000
94 3.1295 1.00000
95 3.1987 1.00000
96 3.2628 1.00000
97 3.2757 1.00000
98 3.3203 1.00000
99 3.3610 1.00000
100 3.3783 1.00000
101 3.4143 1.00000
102 3.4594 1.00000
103 3.6457 1.00000
104 3.8673 1.00000
105 5.8393 0.00000
106 5.8642 0.00000
107 6.7453 0.00000
108 6.9135 0.00000
109 6.9297 0.00000
110 6.9950 0.00000
111 7.2294 0.00000
112 7.2297 0.00000
113 7.4430 0.00000
114 7.4922 0.00000
115 7.5634 0.00000
116 7.6251 0.00000
117 7.7968 0.00000
118 7.8277 0.00000
119 7.9337 0.00000
120 8.2160 0.00000
121 8.2355 0.00000
122 8.4722 0.00000
123 8.4787 0.00000
124 8.7684 0.00000
125 9.0805 0.00000
126 9.1872 0.00000
127 9.2681 0.00000
128 9.3982 0.00000
129 9.4034 0.00000
130 9.6217 0.00000
131 9.9436 0.00000
132 10.2815 0.00000
133 10.4570 0.00000
134 10.5035 0.00000
135 10.5110 0.00000
136 10.5373 0.00000
137 10.5566 0.00000
138 10.6068 0.00000
139 10.7756 0.00000
140 10.9416 0.00000
141 10.9967 0.00000
142 11.0877 0.00000
143 11.1265 0.00000
144 11.3743 0.00000
k-point 2 : 0.2000 0.0000 0.0000
band No. band energies occupation
1 -14.5126 1.00000
2 -14.3775 1.00000
3 -14.2727 1.00000
4 -14.1291 1.00000
5 -13.6299 1.00000
6 -13.6282 1.00000
7 -13.4004 1.00000
8 -13.3580 1.00000
9 -13.3530 1.00000
10 -13.1714 1.00000
11 -13.1545 1.00000
12 -13.1215 1.00000
13 -13.0406 1.00000
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soft charge-density along one line, spin component 2
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CHARGE: cpu time 3.2435: real time 3.2440
FORLOC: cpu time 0.0130: real time 0.0130
FORNL : cpu time 12.8889: real time 12.8925
STRESS: cpu time 59.3330: real time 59.4014
FORCOR: cpu time 0.1283: real time 0.1309
FORHAR: cpu time 0.0252: real time 0.0271
MIXING: cpu time 0.0047: real time 0.0047
OFIELD: cpu time 0.0001: real time 0.0001
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
Edisp (eV) -6.13677
E6 (eV) : -2.6284
E8 (eV) : -3.5084
% E8 : 57.17
FORVDW: cpu time 0.5749: real time 0.5763
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
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Alpha Z 465.59248 465.59248 465.59248
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Total -0.04423 0.06042 -0.58071 0.00000 0.00000 0.00000
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VOLUME and BASIS-vectors are now :
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energy-cutoff : 520.00
volume of cell : 508.25
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length of vectors
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FORCES acting on ions
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0.667E+01 -.351E+02 0.522E+02 -.151E+02 0.464E+02 -.581E+02 0.840E+01 -.113E+02 0.592E+01 0.480E-02 0.507E-03 0.142E-02
-.667E+01 -.351E+02 -.522E+02 0.151E+02 0.464E+02 0.581E+02 -.840E+01 -.113E+02 -.592E+01 -.480E-02 0.507E-03 -.142E-02
-.667E+01 -.351E+02 0.522E+02 0.151E+02 0.464E+02 -.581E+02 -.840E+01 -.113E+02 0.592E+01 -.480E-02 0.507E-03 0.142E-02
0.667E+01 -.351E+02 -.522E+02 -.151E+02 0.464E+02 0.581E+02 0.840E+01 -.113E+02 -.592E+01 0.480E-02 0.507E-03 -.142E-02
0.226E+01 0.102E+01 -.110E+03 -.305E+01 -.205E+01 0.126E+03 0.778E+00 0.103E+01 -.163E+02 -.203E-02 -.284E-02 -.529E-02
-.226E+01 0.102E+01 0.110E+03 0.305E+01 -.205E+01 -.126E+03 -.778E+00 0.103E+01 0.163E+02 0.203E-02 -.284E-02 0.529E-02
-.226E+01 0.102E+01 -.110E+03 0.305E+01 -.205E+01 0.126E+03 -.778E+00 0.103E+01 -.163E+02 0.203E-02 -.284E-02 -.529E-02
0.226E+01 0.102E+01 0.110E+03 -.305E+01 -.205E+01 -.126E+03 0.778E+00 0.103E+01 0.163E+02 -.203E-02 -.284E-02 0.529E-02
0.310E+00 -.396E+00 -.262E+02 0.309E+00 0.454E+01 0.307E+02 -.611E+00 -.414E+01 -.444E+01 0.221E-02 0.233E-02 0.482E-02
-.310E+00 -.396E+00 0.262E+02 -.309E+00 0.454E+01 -.307E+02 0.611E+00 -.414E+01 0.444E+01 -.221E-02 0.233E-02 -.482E-02
-.310E+00 -.396E+00 -.262E+02 -.309E+00 0.454E+01 0.307E+02 0.611E+00 -.414E+01 -.444E+01 -.221E-02 0.233E-02 0.482E-02
0.310E+00 -.396E+00 0.262E+02 0.309E+00 0.454E+01 -.307E+02 -.611E+00 -.414E+01 0.444E+01 0.221E-02 0.233E-02 -.482E-02
-.304E+00 -.519E+00 -.272E+02 -.271E+00 0.460E+01 0.318E+02 0.569E+00 -.407E+01 -.460E+01 -.209E-02 0.269E-02 0.431E-02
0.304E+00 -.519E+00 0.272E+02 0.271E+00 0.460E+01 -.318E+02 -.569E+00 -.407E+01 0.460E+01 0.209E-02 0.269E-02 -.431E-02
0.304E+00 -.519E+00 -.272E+02 0.271E+00 0.460E+01 0.318E+02 -.569E+00 -.407E+01 -.460E+01 0.209E-02 0.269E-02 0.431E-02
-.304E+00 -.519E+00 0.272E+02 -.271E+00 0.460E+01 -.318E+02 0.569E+00 -.407E+01 0.460E+01 -.209E-02 0.269E-02 -.431E-02
-----------------------------------------------------------------------------------------------
0.242E-10 0.775E+02 0.626E-07 -.105E-13 -.195E-13 -.604E-13 0.167E-14 -.775E+02 0.355E-14 -.437E-12 0.380E-02 -.354E-11
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.13638 0.08251 1.27865 -0.019257 0.004642 -0.010116
5.37419 2.84082 15.44033 0.019257 0.004642 0.010116
2.61891 2.84082 1.27865 0.019257 0.004642 -0.010116
2.89167 0.08251 15.44033 -0.019257 0.004642 0.010116
5.37163 0.15661 7.07838 0.022158 0.003783 0.016009
0.13894 2.91493 9.64060 -0.022158 0.003783 -0.016009
2.89423 2.91493 7.07838 -0.022158 0.003783 0.016009
2.61634 0.15661 9.64060 0.022158 0.003783 -0.016009
2.73173 5.47358 4.17402 -0.035028 -0.012099 0.061504
2.77884 2.71527 12.54496 0.035028 -0.012099 -0.061504
0.02355 2.71527 4.17402 0.035028 -0.012099 0.061504
5.48702 5.47358 12.54496 -0.035028 -0.012099 -0.061504
5.06914 2.35073 5.96772 -0.007915 0.012818 -0.036839
0.44144 5.10904 10.75126 0.007915 0.012818 0.036839
3.19672 5.10904 5.96772 0.007915 0.012818 -0.036839
2.31385 2.35073 10.75126 -0.007915 0.012818 0.036839
1.50587 3.71638 4.51570 -0.037400 -0.034798 0.005766
4.00470 0.95807 12.20328 0.037400 -0.034798 -0.005766
1.24942 0.95807 4.51570 0.037400 -0.034798 0.005766
4.26115 3.71638 12.20328 -0.037400 -0.034798 -0.005766
4.33813 4.03570 3.83822 0.005477 0.003015 -0.018866
1.17244 1.27738 12.88076 -0.005477 0.003015 0.018866
3.92772 1.27738 3.83822 -0.005477 0.003015 -0.018866
1.58285 4.03570 12.88076 0.005477 0.003015 0.018866
5.10064 5.03108 14.34149 -0.012617 0.004634 -0.002759
0.40993 2.27277 2.37749 0.012617 0.004634 0.002759
3.16522 2.27277 14.34149 0.012617 0.004634 -0.002759
2.34535 5.03108 2.37749 -0.012617 0.004634 0.002759
4.07761 4.07129 0.02856 0.006336 0.006840 0.005613
1.43296 1.31298 16.69042 -0.006336 0.006840 -0.005613
4.18825 1.31298 0.02856 -0.006336 0.006840 0.005613
1.32232 4.07129 16.69042 0.006336 0.006840 -0.005613
4.18903 4.14648 8.38618 -0.005179 0.011164 0.005717
1.32154 1.38816 8.33280 0.005179 0.011164 -0.005717
4.07682 1.38816 8.38618 0.005179 0.011164 0.005717
1.43375 4.14648 8.33280 -0.005179 0.011164 -0.005717
-----------------------------------------------------------------------------------
total drift: 0.000000 -0.001075 0.000000
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -269.3544860923 eV
energy without entropy= -269.3544860923 energy(sigma->0) = -269.35448609
d Force = 0.1888324E-03[-0.362E-04, 0.414E-03] d Energy = 0.2404545E-03-0.516E-04
d Force = 0.2151860E-01[ 0.208E-01, 0.222E-01] d Ewald = 0.3741399E-01-0.159E-01
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 1.1008: real time 1.1013
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.0177: real time 0.0202
FEWALD: cpu time 0.0010: real time 0.0019
GENKIN: cpu time 0.1001: real time 0.1001
ORTHCH: cpu time 4.7138: real time 4.7176
LOOP+: cpu time 306.4490: real time 307.1456
--------------------------------------- Iteration 16( 1) ---------------------------------------
POTLOK: cpu time 0.1354: real time 0.1462
SETDIJ: cpu time 0.9615: real time 0.9618
EDDAV: cpu time 52.1787: real time 52.2209
CHARGE: cpu time 3.2432: real time 3.2475
MIXING: cpu time 0.0046: real time 0.0046
--------------------------------------------
LOOP: cpu time 56.5236: real time 56.5810
eigenvalue-minimisations : 10368
total energy-change (2. order) : 0.1485297E-02 (-0.6503524E-01)
number of electron 208.0000000 magnetization 0.0000000
augmentation part 4.8592700 magnetization 0.0000000
free energy = -0.263216227823E+03 energy without entropy= -0.263216227823E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 16( 2) ---------------------------------------
POTLOK: cpu time 0.1394: real time 0.1478
SETDIJ: cpu time 0.9637: real time 0.9639
EDDIAG: cpu time 5.9837: real time 5.9857
RMM-DIIS: cpu time 35.8274: real time 35.8319
ORTHCH: cpu time 0.4678: real time 0.4679
CHARGE: cpu time 3.2461: real time 3.2480
MIXING: cpu time 0.0048: real time 0.0048
--------------------------------------------
LOOP: cpu time 46.6329: real time 46.6500
eigenvalue-minimisations : 10368
total energy-change (2. order) :-0.8334747E-03 (-0.1497512E-02)
number of electron 208.0000000 magnetization 0.0000000
augmentation part 4.8675509 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4986
0.4986
free energy = -0.263217061298E+03 energy without entropy= -0.263217061298E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 16( 3) ---------------------------------------
POTLOK: cpu time 0.1392: real time 0.1435
SETDIJ: cpu time 0.9640: real time 0.9641
EDDIAG: cpu time 5.9929: real time 5.9991
RMM-DIIS: cpu time 36.9733: real time 36.9779
ORTHCH: cpu time 0.4718: real time 0.4719
CHARGE: cpu time 3.2504: real time 3.2524
MIXING: cpu time 0.0053: real time 0.0053
--------------------------------------------
LOOP: cpu time 47.7967: real time 47.8143
eigenvalue-minimisations : 10426
total energy-change (2. order) : 0.1647106E-03 (-0.2681013E-04)
number of electron 208.0000000 magnetization -0.0000000
augmentation part 4.8668222 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5834
0.9656 2.2012
free energy = -0.263216896587E+03 energy without entropy= -0.263216896587E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 16( 4) ---------------------------------------
POTLOK: cpu time 0.1478: real time 0.1547
SETDIJ: cpu time 0.9632: real time 0.9634
EDDIAG: cpu time 5.9860: real time 5.9884
RMM-DIIS: cpu time 36.0677: real time 36.0737
ORTHCH: cpu time 0.4672: real time 0.4673
CHARGE: cpu time 3.2446: real time 3.2473
MIXING: cpu time 0.0055: real time 0.0055
--------------------------------------------
LOOP: cpu time 46.8821: real time 46.9003
eigenvalue-minimisations : 10368
total energy-change (2. order) : 0.1102681E-03 (-0.3639965E-04)
number of electron 208.0000000 magnetization -0.0000000
augmentation part 4.8653014 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3914
2.4551 0.8595 0.8595
free energy = -0.263216786319E+03 energy without entropy= -0.263216786319E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 16( 5) ---------------------------------------
POTLOK: cpu time 0.1373: real time 0.1418
SETDIJ: cpu time 0.9623: real time 0.9624
EDDIAG: cpu time 5.9843: real time 5.9879
RMM-DIIS: cpu time 29.0531: real time 29.0567
ORTHCH: cpu time 0.4680: real time 0.4681
--------------------------------------------
LOOP: cpu time 36.6062: real time 36.6187
eigenvalue-minimisations : 7694
total energy-change (2. order) : 0.2767283E-05 (-0.3292848E-05)
number of electron 208.0000000 magnetization -0.0000000
augmentation part 4.8653014 magnetization -0.0000000
free energy = -0.263216783552E+03 energy without entropy= -0.263216783552E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.4024 1.1823 0.7215
(the norm of the test charge is 1.0000)
1 -62.3701 2 -62.3701 3 -62.3701 4 -62.3701 5 -62.3500
6 -62.3500 7 -62.3500 8 -62.3500 9 -42.6642 10 -42.6642
11 -42.6642 12 -42.6642 13 -70.0583 14 -70.0583 15 -70.0583
16 -70.0583 17 -70.6848 18 -70.6848 19 -70.6848 20 -70.6848
21 -70.7348 22 -70.7348 23 -70.7348 24 -70.7348 25 -70.0209
26 -70.0209 27 -70.0209 28 -70.0209 29 -70.0674 30 -70.0674
31 -70.0674 32 -70.0674 33 -70.0404 34 -70.0404 35 -70.0404
36 -70.0404
E-fermi : 4.1191 XC(G=0): -10.6050 alpha+bet :-10.9259
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -14.6139 1.00000
2 -14.4817 1.00000
3 -14.3646 1.00000
4 -14.2212 1.00000
5 -13.6754 1.00000
6 -13.6752 1.00000
7 -13.3106 1.00000
8 -13.2928 1.00000
9 -13.2206 1.00000
10 -13.0725 1.00000
11 -13.0667 1.00000
12 -13.0573 1.00000
13 -13.0393 1.00000
14 -13.0010 1.00000
15 -12.9593 1.00000
16 -12.9207 1.00000
17 -12.8132 1.00000
18 -12.8108 1.00000
19 -12.5660 1.00000
20 -12.5187 1.00000
21 -12.3991 1.00000
22 -12.3196 1.00000
23 -12.1523 1.00000
24 -12.1267 1.00000
25 -5.9508 1.00000
26 -5.9243 1.00000
27 -5.8290 1.00000
28 -5.8126 1.00000
29 -5.7335 1.00000
30 -5.5789 1.00000
31 -3.5488 1.00000
32 -3.3167 1.00000
33 -2.5002 1.00000
34 -2.4932 1.00000
35 -2.4742 1.00000
36 -2.4726 1.00000
37 -1.6006 1.00000
38 -1.5841 1.00000
39 -1.3918 1.00000
40 -1.2352 1.00000
41 -1.1794 1.00000
42 -1.1709 1.00000
43 -0.9824 1.00000
44 -0.7266 1.00000
45 -0.5585 1.00000
46 -0.4541 1.00000
47 -0.4225 1.00000
48 -0.3495 1.00000
49 -0.3439 1.00000
50 -0.1791 1.00000
51 -0.0164 1.00000
52 0.1098 1.00000
53 0.2586 1.00000
54 0.4295 1.00000
55 0.4692 1.00000
56 0.5470 1.00000
57 0.6641 1.00000
58 0.6726 1.00000
59 0.6781 1.00000
60 0.7197 1.00000
61 0.7748 1.00000
62 0.8514 1.00000
63 0.8932 1.00000
64 0.9110 1.00000
65 0.9658 1.00000
66 1.2303 1.00000
67 1.3478 1.00000
68 1.3526 1.00000
69 1.4708 1.00000
70 1.5007 1.00000
71 1.5032 1.00000
72 1.6346 1.00000
73 1.6641 1.00000
74 1.8584 1.00000
75 1.8684 1.00000
76 1.9637 1.00000
77 2.1229 1.00000
78 2.2264 1.00000
79 2.2470 1.00000
80 2.3950 1.00000
81 2.4296 1.00000
82 2.4822 1.00000
83 2.5221 1.00000
84 2.5620 1.00000
85 2.6220 1.00000
86 2.6946 1.00000
87 2.7280 1.00000
88 2.8437 1.00000
89 2.8621 1.00000
90 2.8802 1.00000
91 2.9070 1.00000
92 3.0669 1.00000
93 3.0985 1.00000
94 3.1346 1.00000
95 3.2037 1.00000
96 3.2793 1.00000
97 3.2825 1.00000
98 3.3175 1.00000
99 3.3778 1.00000
100 3.3815 1.00000
101 3.4067 1.00000
102 3.4662 1.00000
103 3.6534 1.00000
104 3.8737 1.00000
105 5.8414 0.00000
106 5.8660 0.00000
107 6.7505 0.00000
108 6.9270 0.00000
109 6.9386 0.00000
110 7.0081 0.00000
111 7.2430 0.00000
112 7.2447 0.00000
113 7.4474 0.00000
114 7.4969 0.00000
115 7.5690 0.00000
116 7.6353 0.00000
117 7.8043 0.00000
118 7.8352 0.00000
119 7.9448 0.00000
120 8.2157 0.00000
121 8.2454 0.00000
122 8.4775 0.00000
123 8.4908 0.00000
124 8.7766 0.00000
125 9.0904 0.00000
126 9.1954 0.00000
127 9.2716 0.00000
128 9.4065 0.00000
129 9.4105 0.00000
130 9.6230 0.00000
131 9.9469 0.00000
132 10.2845 0.00000
133 10.4781 0.00000
134 10.5170 0.00000
135 10.5179 0.00000
136 10.5407 0.00000
137 10.5698 0.00000
138 10.6066 0.00000
139 10.7886 0.00000
140 10.9448 0.00000
141 11.0018 0.00000
142 11.0870 0.00000
143 11.1371 0.00000
144 11.3860 0.00000
k-point 2 : 0.2000 0.0000 0.0000
band No. band energies occupation
1 -14.5058 1.00000
2 -14.3720 1.00000
3 -14.2679 1.00000
4 -14.1220 1.00000
5 -13.6229 1.00000
6 -13.6211 1.00000
7 -13.3998 1.00000
8 -13.3590 1.00000
9 -13.3538 1.00000
10 -13.1642 1.00000
11 -13.1490 1.00000
12 -13.1163 1.00000
13 -13.0467 1.00000
14 -12.9949 1.00000
15 -12.9549 1.00000
16 -12.9334 1.00000
17 -12.9170 1.00000
18 -12.7780 1.00000
19 -12.5905 1.00000
20 -12.4932 1.00000
21 -12.3923 1.00000
22 -12.3367 1.00000
23 -12.2272 1.00000
24 -12.2028 1.00000
25 -5.8231 1.00000
26 -5.8163 1.00000
27 -5.8100 1.00000
28 -5.7721 1.00000
29 -5.5563 1.00000
30 -5.4988 1.00000
31 -3.7098 1.00000
32 -3.5542 1.00000
33 -2.3437 1.00000
34 -2.3411 1.00000
35 -2.2010 1.00000
36 -2.1895 1.00000
37 -1.3890 1.00000
38 -1.3358 1.00000
39 -1.2700 1.00000
40 -1.2081 1.00000
41 -1.1051 1.00000
42 -1.0587 1.00000
43 -1.0140 1.00000
44 -0.9179 1.00000
45 -0.8622 1.00000
46 -0.4689 1.00000
47 -0.4392 1.00000
48 -0.2835 1.00000
49 -0.2203 1.00000
50 -0.1915 1.00000
51 -0.0065 1.00000
52 0.0540 1.00000
53 0.1508 1.00000
54 0.1980 1.00000
55 0.2481 1.00000
56 0.2732 1.00000
57 0.2851 1.00000
58 0.3615 1.00000
59 0.4543 1.00000
60 0.5148 1.00000
61 0.6133 1.00000
62 0.6889 1.00000
63 0.9568 1.00000
64 0.9908 1.00000
65 1.0373 1.00000
66 1.2106 1.00000
67 1.3143 1.00000
68 1.3377 1.00000
69 1.4324 1.00000
70 1.6166 1.00000
71 1.7294 1.00000
72 1.7880 1.00000
73 1.9543 1.00000
74 1.9861 1.00000
75 2.0622 1.00000
76 2.1439 1.00000
77 2.1497 1.00000
78 2.1804 1.00000
79 2.2146 1.00000
80 2.2611 1.00000
81 2.3651 1.00000
82 2.4198 1.00000
83 2.4622 1.00000
84 2.4887 1.00000
85 2.5532 1.00000
86 2.6074 1.00000
87 2.7128 1.00000
88 2.7637 1.00000
89 2.8592 1.00000
90 2.8709 1.00000
91 2.9584 1.00000
92 3.0199 1.00000
93 3.0578 1.00000
94 3.0810 1.00000
95 3.1330 1.00000
96 3.1952 1.00000
97 3.2391 1.00000
98 3.2433 1.00000
99 3.2869 1.00000
100 3.2897 1.00000
101 3.4845 1.00000
102 3.5088 1.00000
103 3.6109 1.00000
104 3.8442 1.00000
105 5.9133 0.00000
106 5.9699 0.00000
107 6.7935 0.00000
108 6.9060 0.00000
109 6.9498 0.00000
110 7.3279 0.00000
111 7.3753 0.00000
112 7.3847 0.00000
113 7.5528 0.00000
114 7.6110 0.00000
115 7.7455 0.00000
116 7.7613 0.00000
117 7.9398 0.00000
118 7.9473 0.00000
119 8.0412 0.00000
120 8.0611 0.00000
121 8.3710 0.00000
122 8.4065 0.00000
123 8.6788 0.00000
124 8.7762 0.00000
125 8.9573 0.00000
126 9.1602 0.00000
127 9.2620 0.00000
128 9.6030 0.00000
129 9.7058 0.00000
130 9.8125 0.00000
131 9.8660 0.00000
132 10.1518 0.00000
133 10.2407 0.00000
134 10.3682 0.00000
135 10.3882 0.00000
136 10.3932 0.00000
137 10.4391 0.00000
138 10.4846 0.00000
139 10.6236 0.00000
140 10.7476 0.00000
141 10.8725 0.00000
142 11.0761 0.00000
143 11.3151 0.00000
144 11.3463 0.00000
k-point 3 : 0.4000 0.0000 0.0000
band No. band energies occupation
1 -14.2051 1.00000
2 -14.0701 1.00000
3 -14.0089 1.00000
4 -13.8494 1.00000
5 -13.7906 1.00000
6 -13.6381 1.00000
7 -13.6371 1.00000
8 -13.4894 1.00000
9 -13.4680 1.00000
10 -13.4599 1.00000
11 -13.2912 1.00000
12 -13.2766 1.00000
13 -13.0721 1.00000
14 -13.0509 1.00000
15 -13.0091 1.00000
16 -12.9559 1.00000
17 -12.7668 1.00000
18 -12.6495 1.00000
19 -12.6156 1.00000
20 -12.4581 1.00000
21 -12.4357 1.00000
22 -12.3771 1.00000
23 -12.3679 1.00000
24 -12.3566 1.00000
25 -5.8067 1.00000
26 -5.7949 1.00000
27 -5.7903 1.00000
28 -5.7599 1.00000
29 -4.9077 1.00000
30 -4.8883 1.00000
31 -4.1945 1.00000
32 -4.1411 1.00000
33 -1.8009 1.00000
34 -1.8007 1.00000
35 -1.5566 1.00000
36 -1.5545 1.00000
37 -1.3263 1.00000
38 -1.3163 1.00000
39 -1.2393 1.00000
40 -1.0420 1.00000
41 -1.0121 1.00000
42 -0.9244 1.00000
43 -0.8875 1.00000
44 -0.7282 1.00000
45 -0.7269 1.00000
46 -0.6648 1.00000
47 -0.5956 1.00000
48 -0.5949 1.00000
49 -0.5079 1.00000
50 -0.4740 1.00000
51 -0.4094 1.00000
52 -0.3474 1.00000
53 -0.2324 1.00000
54 -0.1751 1.00000
55 -0.1606 1.00000
56 -0.0764 1.00000
57 0.1990 1.00000
58 0.2849 1.00000
59 0.5497 1.00000
60 0.5579 1.00000
61 0.6368 1.00000
62 0.6706 1.00000
63 0.8650 1.00000
64 0.8685 1.00000
65 0.9129 1.00000
66 0.9542 1.00000
67 1.2539 1.00000
68 1.3935 1.00000
69 1.4489 1.00000
70 1.4913 1.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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pseudopotential strength for first ion, spin component: 2
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total augmentation occupancy for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 3.2470: real time 3.2474
FORLOC: cpu time 0.0137: real time 0.0137
FORNL : cpu time 12.8643: real time 12.8687
STRESS: cpu time 59.5468: real time 59.5560
FORCOR: cpu time 0.1274: real time 0.1289
FORHAR: cpu time 0.0253: real time 0.0272
MIXING: cpu time 0.0047: real time 0.0047
OFIELD: cpu time 0.0001: real time 0.0001
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
Edisp (eV) -6.13840
E6 (eV) : -2.6300
E8 (eV) : -3.5084
% E8 : 57.15
FORVDW: cpu time 0.5709: real time 0.5731
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 465.80508 465.80508 465.80508
Ewald -3007.09103 -2974.95874 -3511.00446 -0.00000 0.00000 0.00000
Hartree 1377.71114 1430.05246 1019.11725 -0.00000 -0.00000 -0.00000
E(xc) -1007.97575 -1006.65631 -1010.11241 -0.00000 -0.00000 -0.00000
Local -1521.48673 -1613.60615 -675.80008 0.00000 -0.00000 -0.00000
n-local -8.95327 -14.86242 -6.34970 -0.01236 -0.00077 0.00359
augment -35.27686 -34.25743 -37.75972 0.00000 0.00000 0.00000
Kinetic 3742.00120 3753.20253 3760.45535 0.08692 0.00322 -0.01461
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -4.50836 -4.52579 -4.16518 0.00000 -0.00000 -0.00000
-------------------------------------------------------------------------------------
Total 0.22543 0.19324 0.18611 0.00000 0.00000 0.00000
in kB 0.71095 0.60942 0.58696 0.00000 0.00000 0.00000
external pressure = 0.64 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 520.00
volume of cell : 508.02
direct lattice vectors reciprocal lattice vectors
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0.000000000 5.516744958 0.000000000 0.000000000 0.181266310 0.000000000
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length of vectors
5.511217144 5.516744958 16.709041949 0.181448122 0.181266310 0.059847836
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.287E+02 0.235E+02 -.316E+02 -.308E+02 -.256E+02 0.370E+02 0.202E+01 0.209E+01 -.537E+01 -.131E-02 -.395E-03 -.328E-03
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-----------------------------------------------------------------------------------------------
0.224E-10 0.779E+02 0.772E-07 -.221E-13 0.426E-13 0.213E-13 0.333E-15 -.779E+02 0.888E-15 -.365E-12 0.214E-01 -.135E-10
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.13682 0.08331 1.27866 -0.024640 0.001942 -0.023390
5.37440 2.84168 15.43039 0.024640 0.001942 0.023390
2.61879 2.84168 1.27866 0.024640 0.001942 -0.023390
2.89243 0.08331 15.43039 -0.024640 0.001942 0.023390
5.37182 0.15737 7.07367 0.027713 0.001690 0.024030
0.13939 2.91574 9.63537 -0.027713 0.001690 -0.024030
2.89500 2.91574 7.07367 -0.027713 0.001690 0.024030
2.61622 0.15737 9.63537 0.027713 0.001690 -0.024030
2.73167 5.47231 4.17308 0.011210 0.021576 -0.041511
2.77954 2.71394 12.53596 -0.011210 0.021576 0.041511
0.02394 2.71394 4.17308 -0.011210 0.021576 -0.041511
5.48728 5.47231 12.53596 0.011210 0.021576 0.041511
5.06821 2.35006 5.96295 -0.019107 -0.005766 0.043602
0.44301 5.10843 10.74610 0.019107 -0.005766 -0.043602
3.19862 5.10843 5.96295 0.019107 -0.005766 0.043602
2.31260 2.35006 10.74610 -0.019107 -0.005766 -0.043602
1.50471 3.71538 4.51416 0.005619 -0.014426 0.028595
4.00651 0.95701 12.19488 -0.005619 -0.014426 -0.028595
1.25090 0.95701 4.51416 -0.005619 -0.014426 0.028595
4.26031 3.71538 12.19488 0.005619 -0.014426 -0.028595
4.34010 4.03608 3.83513 0.013969 -0.017258 -0.010352
1.17112 1.27771 12.87391 -0.013969 -0.017258 0.010352
3.92673 1.27771 3.83513 -0.013969 -0.017258 -0.010352
1.58449 4.03608 12.87391 0.013969 -0.017258 0.010352
5.10005 5.03011 14.33188 -0.012764 -0.000723 0.005487
0.41116 2.27174 2.37717 0.012764 -0.000723 -0.005487
3.16677 2.27174 14.33188 0.012764 -0.000723 0.005487
2.34444 5.03011 2.37717 -0.012764 -0.000723 -0.005487
4.07924 4.07246 0.03030 0.004079 0.004402 -0.000542
1.43198 1.31409 16.67874 -0.004079 0.004402 0.000542
4.18759 1.31409 0.03030 -0.004079 0.004402 -0.000542
1.32363 4.07246 16.67874 0.004079 0.004402 0.000542
4.18844 4.14789 8.38282 -0.003078 0.008565 0.001959
1.32278 1.38952 8.32622 0.003078 0.008565 -0.001959
4.07839 1.38952 8.38282 0.003078 0.008565 0.001959
1.43283 4.14789 8.32622 -0.003078 0.008565 -0.001959
-----------------------------------------------------------------------------------
total drift: 0.000000 -0.000901 0.000000
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -269.3551820519 eV
energy without entropy= -269.3551820519 energy(sigma->0) = -269.35518205
d Force = 0.5272113E-03[-0.270E-03, 0.132E-02] d Energy = 0.6959596E-03-0.169E-03
d Force =-0.5433904E+00[-0.546E+00,-0.540E+00] d Ewald = 0.1130415E+01-0.167E+01
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 1.1033: real time 1.1036
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000696 1 .order -0.000658 -0.001666 0.000350
(g-gl).g = 0.276E-02 g.g = 0.268E-02 gl.gl = 0.364E-02
g(Force) = 0.222E-02 g(Stress)= 0.459E-03 ortho = 0.138E-04
gamma = 0.75744
trial = 0.61842
opt step = 0.51096 (harmonic = 0.51096) maximal distance =0.00145862
next E = -269.355174 (d E = -0.00069)
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.0175: real time 0.0203
FEWALD: cpu time 0.0010: real time 0.0018
GENKIN: cpu time 0.1007: real time 0.1007
ORTHCH: cpu time 4.7094: real time 4.7122
LOOP+: cpu time 318.2941: real time 318.4465
--------------------------------------- Iteration 17( 1) ---------------------------------------
POTLOK: cpu time 0.1372: real time 0.1452
SETDIJ: cpu time 0.9617: real time 0.9618
EDDAV: cpu time 53.7932: real time 53.8116
CHARGE: cpu time 3.2487: real time 3.2511
MIXING: cpu time 0.0043: real time 0.0043
--------------------------------------------
LOOP: cpu time 58.1451: real time 58.1741
eigenvalue-minimisations : 10752
total energy-change (2. order) :-0.2912968E-03 (-0.1940727E-02)
number of electron 208.0000000 magnetization -0.0000000
augmentation part 4.8659621 magnetization 0.0000000
free energy = -0.263217077616E+03 energy without entropy= -0.263217077616E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 17( 2) ---------------------------------------
POTLOK: cpu time 0.1448: real time 0.1532
SETDIJ: cpu time 0.9625: real time 0.9626
EDDIAG: cpu time 5.9805: real time 5.9828
RMM-DIIS: cpu time 35.9759: real time 35.9803
ORTHCH: cpu time 0.4692: real time 0.4693
CHARGE: cpu time 3.2471: real time 3.2499
MIXING: cpu time 0.0048: real time 0.0048
--------------------------------------------
LOOP: cpu time 46.7848: real time 46.8029
eigenvalue-minimisations : 10368
total energy-change (2. order) :-0.1805977E-04 (-0.4054486E-04)
number of electron 208.0000000 magnetization -0.0000000
augmentation part 4.8646153 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4674
0.4674
free energy = -0.263217095675E+03 energy without entropy= -0.263217095675E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 17( 3) ---------------------------------------
POTLOK: cpu time 0.1378: real time 0.1408
SETDIJ: cpu time 0.9652: real time 0.9653
EDDIAG: cpu time 5.9841: real time 5.9864
RMM-DIIS: cpu time 19.8102: real time 19.8181
ORTHCH: cpu time 0.4680: real time 0.4680
--------------------------------------------
LOOP: cpu time 27.3665: real time 27.3799
eigenvalue-minimisations : 5478
total energy-change (2. order) : 0.5399259E-05 (-0.6129049E-06)
number of electron 208.0000000 magnetization -0.0000000
augmentation part 4.8646153 magnetization 0.0000000
free energy = -0.263217090276E+03 energy without entropy= -0.263217090276E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.4024 1.1823 0.7215
(the norm of the test charge is 1.0000)
1 -62.3730 2 -62.3730 3 -62.3730 4 -62.3730 5 -62.3493
6 -62.3493 7 -62.3493 8 -62.3493 9 -42.6662 10 -42.6662
11 -42.6662 12 -42.6662 13 -70.0571 14 -70.0571 15 -70.0571
16 -70.0571 17 -70.6853 18 -70.6853 19 -70.6853 20 -70.6853
21 -70.7377 22 -70.7377 23 -70.7377 24 -70.7377 25 -70.0219
26 -70.0219 27 -70.0219 28 -70.0219 29 -70.0707 30 -70.0707
31 -70.0707 32 -70.0707 33 -70.0396 34 -70.0396 35 -70.0396
36 -70.0396
E-fermi : 4.1168 XC(G=0): -10.6047 alpha+bet :-10.9250
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
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k-point 2 : 0.2000 0.0000 0.0000
band No. band energies occupation
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3 -14.2690 1.00000
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k-point 3 : 0.4000 0.0000 0.0000
band No. band energies occupation
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3 -14.0097 1.00000
4 -13.8507 1.00000
5 -13.7910 1.00000
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k-point 4 : 0.0000 0.2000 0.0000
band No. band energies occupation
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k-point 5 : 0.2000 0.2000 0.0000
band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
47.132 53.795 0.051 -0.118 0.046 0.042 -0.098 0.038
53.795 61.416 0.058 -0.134 0.052 0.048 -0.111 0.043
0.051 0.058 9.946 0.001 0.001 8.446 0.000 0.001
-0.118 -0.134 0.001 9.952 -0.000 0.000 8.451 -0.000
0.046 0.052 0.001 -0.000 9.949 0.001 -0.000 8.448
0.042 0.048 8.446 0.000 0.001 7.245 0.000 0.001
-0.098 -0.111 0.000 8.451 -0.000 0.000 7.250 -0.001
0.038 0.043 0.001 -0.000 8.448 0.001 -0.001 7.247
0.003 0.003 0.007 -0.000 0.009 0.006 -0.000 0.008
0.002 0.003 -0.015 0.006 -0.000 -0.012 0.005 -0.000
0.006 0.007 -0.004 -0.022 -0.004 -0.004 -0.018 -0.003
-0.000 -0.000 -0.000 0.005 -0.014 -0.000 0.004 -0.011
0.003 0.003 -0.005 0.000 0.005 -0.004 0.000 0.004
pseudopotential strength for first ion, spin component: 2
47.132 53.795 0.051 -0.118 0.046 0.042 -0.098 0.038
53.795 61.416 0.058 -0.134 0.052 0.048 -0.111 0.043
0.051 0.058 9.946 0.001 0.001 8.446 0.000 0.001
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0.046 0.052 0.001 -0.000 9.949 0.001 -0.000 8.448
0.042 0.048 8.446 0.000 0.001 7.245 0.000 0.001
-0.098 -0.111 0.000 8.451 -0.000 0.000 7.250 -0.001
0.038 0.043 0.001 -0.000 8.448 0.001 -0.001 7.247
0.003 0.003 0.007 -0.000 0.009 0.006 -0.000 0.008
0.002 0.003 -0.015 0.006 -0.000 -0.012 0.005 -0.000
0.006 0.007 -0.004 -0.022 -0.004 -0.004 -0.018 -0.003
-0.000 -0.000 -0.000 0.005 -0.014 -0.000 0.004 -0.011
0.003 0.003 -0.005 0.000 0.005 -0.004 0.000 0.004
total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 3.2474: real time 3.2478
FORLOC: cpu time 0.0126: real time 0.0126
FORNL : cpu time 12.8592: real time 12.8644
STRESS: cpu time 58.1090: real time 58.1235
FORCOR: cpu time 0.1280: real time 0.1294
FORHAR: cpu time 0.0250: real time 0.0268
MIXING: cpu time 0.0044: real time 0.0044
OFIELD: cpu time 0.0001: real time 0.0001
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
Edisp (eV) -6.13812
E6 (eV) : -2.6297
E8 (eV) : -3.5084
% E8 : 57.16
FORVDW: cpu time 0.5751: real time 0.5775
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 465.76812 465.76812 465.76812
Ewald -3006.86201 -2974.63752 -3511.35871 0.00000 -0.00000 0.00000
Hartree 1377.73116 1430.13068 1019.05682 -0.00000 -0.00000 -0.00000
E(xc) -1007.96516 -1006.64407 -1010.08593 -0.00000 -0.00000 -0.00000
Local -1521.70795 -1613.96013 -675.38200 -0.00000 -0.00000 0.00000
n-local -8.96040 -14.86963 -6.40322 -0.01111 -0.00075 0.00359
augment -35.28044 -34.25891 -37.75797 -0.00000 0.00000 0.00000
Kinetic 3741.95392 3753.16107 3760.42135 0.08744 0.00323 -0.01461
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -4.50777 -4.52492 -4.16404 0.00000 -0.00000 0.00000
-------------------------------------------------------------------------------------
Total 0.16946 0.16469 0.09440 0.00000 0.00000 0.00000
in kB 0.53441 0.51935 0.29771 0.00000 0.00000 0.00000
external pressure = 0.45 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 520.00
volume of cell : 508.06
direct lattice vectors reciprocal lattice vectors
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0.000000000 5.516725104 0.000000000 0.000000000 0.181266962 0.000000000
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length of vectors
5.511104745 5.516725104 16.710768957 0.181451823 0.181266962 0.059841651
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.772E-11 0.778E+02 0.749E-07 -.105E-13 0.187E-13 0.462E-12 -.344E-14 -.778E+02 0.888E-15 0.149E-11 0.246E-01 -.647E-11
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.13674 0.08317 1.27865 -0.023865 0.002272 -0.021531
5.37436 2.84153 15.43211 0.023865 0.002272 0.021531
2.61881 2.84153 1.27865 0.023865 0.002272 -0.021531
2.89230 0.08317 15.43211 -0.023865 0.002272 0.021531
5.37179 0.15724 7.07449 0.026810 0.002016 0.022683
0.13931 2.91560 9.63628 -0.026810 0.002016 -0.022683
2.89487 2.91560 7.07449 -0.026810 0.002016 0.022683
2.61624 0.15724 9.63628 0.026810 0.002016 -0.022683
2.73168 5.47253 4.17325 0.003873 0.016794 -0.026183
2.77942 2.71417 12.53752 -0.003873 0.016794 0.026183
0.02387 2.71417 4.17325 -0.003873 0.016794 -0.026183
5.48723 5.47253 12.53752 0.003873 0.016794 0.026183
5.06837 2.35017 5.96378 -0.017641 -0.003015 0.030097
0.44273 5.10854 10.74699 0.017641 -0.003015 -0.030097
3.19829 5.10854 5.96378 0.017641 -0.003015 0.030097
2.31282 2.35017 10.74699 -0.017641 -0.003015 -0.030097
1.50491 3.71556 4.51443 -0.001753 -0.018148 0.025552
4.00620 0.95719 12.19634 0.001753 -0.018148 -0.025552
1.25064 0.95719 4.51443 0.001753 -0.018148 0.025552
4.26046 3.71556 12.19634 -0.001753 -0.018148 -0.025552
4.33976 4.03601 3.83567 0.012987 -0.014093 -0.011439
1.17135 1.27765 12.87510 -0.012987 -0.014093 0.011439
3.92690 1.27765 3.83567 -0.012987 -0.014093 -0.011439
1.58421 4.03601 12.87510 0.012987 -0.014093 0.011439
5.10015 5.03028 14.33355 -0.013172 -0.000093 0.002872
0.41095 2.27191 2.37722 0.013172 -0.000093 -0.002872
3.16650 2.27191 14.33355 0.013172 -0.000093 0.002872
2.34460 5.03028 2.37722 -0.013172 -0.000093 -0.002872
4.07895 4.07226 0.03000 0.004738 0.005035 0.000606
1.43215 1.31389 16.68077 -0.004738 0.005035 -0.000606
4.18770 1.31389 0.03000 -0.004738 0.005035 0.000606
1.32340 4.07226 16.68077 0.004738 0.005035 -0.000606
4.18854 4.14765 8.38340 -0.003710 0.009231 0.002828
1.32256 1.38928 8.32736 0.003710 0.009231 -0.002828
4.07812 1.38928 8.38340 0.003710 0.009231 0.002828
1.43299 4.14765 8.32736 -0.003710 0.009231 -0.002828
-----------------------------------------------------------------------------------
total drift: 0.000000 -0.000318 0.000000
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -269.3552061210 eV
energy without entropy= -269.3552061210 energy(sigma->0) = -269.35520612
d Force = 0.2311874E-04[-0.728E-06, 0.470E-04] d Energy = 0.2406908E-04-0.950E-06
d Force = 0.9486331E-01[ 0.948E-01, 0.950E-01] d Ewald =-0.1959922E+00 0.291E+00
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 1.1023: real time 1.1047
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.0176: real time 0.0203
FEWALD: cpu time 0.0010: real time 0.0019
GENKIN: cpu time 0.1002: real time 0.1002
ORTHCH: cpu time 4.5513: real time 4.5545
LOOP+: cpu time 214.5511: real time 214.6512
--------------------------------------- Iteration 18( 1) ---------------------------------------
POTLOK: cpu time 0.1381: real time 0.1485
SETDIJ: cpu time 0.9662: real time 0.9664
EDDAV: cpu time 51.9415: real time 51.9556
CHARGE: cpu time 3.2789: real time 3.2808
MIXING: cpu time 0.0049: real time 0.0049
--------------------------------------------
LOOP: cpu time 56.3298: real time 56.3564
eigenvalue-minimisations : 10368
total energy-change (2. order) :-0.8301032E-03 (-0.2715009E-01)
number of electron 208.0000000 magnetization 0.0000000
augmentation part 4.8666453 magnetization 0.0000000
free energy = -0.263217925779E+03 energy without entropy= -0.263217925779E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 18( 2) ---------------------------------------
POTLOK: cpu time 0.1699: real time 0.1762
SETDIJ: cpu time 0.9646: real time 0.9647
EDDIAG: cpu time 5.9848: real time 5.9886
RMM-DIIS: cpu time 35.9402: real time 35.9447
ORTHCH: cpu time 0.4694: real time 0.4695
CHARGE: cpu time 3.2694: real time 3.2713
MIXING: cpu time 0.0047: real time 0.0047
--------------------------------------------
LOOP: cpu time 46.8030: real time 46.8198
eigenvalue-minimisations : 10368
total energy-change (2. order) :-0.4791567E-03 (-0.5941695E-03)
number of electron 208.0000000 magnetization 0.0000000
augmentation part 4.8645843 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8080
0.8080
free energy = -0.263218404935E+03 energy without entropy= -0.263218404935E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 18( 3) ---------------------------------------
POTLOK: cpu time 0.1381: real time 0.1422
SETDIJ: cpu time 0.9643: real time 0.9645
EDDIAG: cpu time 5.9617: real time 5.9640
RMM-DIIS: cpu time 36.5264: real time 36.5308
ORTHCH: cpu time 0.4859: real time 0.4860
CHARGE: cpu time 3.2525: real time 3.2554
MIXING: cpu time 0.0049: real time 0.0049
--------------------------------------------
LOOP: cpu time 47.3338: real time 47.3478
eigenvalue-minimisations : 10194
total energy-change (2. order) : 0.4811741E-04 (-0.1035744E-04)
number of electron 208.0000000 magnetization 0.0000000
augmentation part 4.8641931 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2275
1.2275 1.2275
free energy = -0.263218356818E+03 energy without entropy= -0.263218356818E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 18( 4) ---------------------------------------
POTLOK: cpu time 0.1395: real time 0.1467
SETDIJ: cpu time 0.9635: real time 0.9637
EDDIAG: cpu time 6.0066: real time 6.0107
RMM-DIIS: cpu time 30.9148: real time 30.9186
ORTHCH: cpu time 0.4701: real time 0.4702
CHARGE: cpu time 3.2488: real time 3.2516
MIXING: cpu time 0.0051: real time 0.0051
--------------------------------------------
LOOP: cpu time 41.7485: real time 41.7666
eigenvalue-minimisations : 8294
total energy-change (2. order) : 0.2041761E-04 (-0.3600744E-05)
number of electron 208.0000000 magnetization 0.0000000
augmentation part 4.8641817 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3657
2.1876 1.1167 0.7929
free energy = -0.263218336400E+03 energy without entropy= -0.263218336400E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 18( 5) ---------------------------------------
POTLOK: cpu time 0.1381: real time 0.1407
SETDIJ: cpu time 0.9653: real time 0.9654
EDDIAG: cpu time 6.0047: real time 6.0122
RMM-DIIS: cpu time 22.4272: real time 22.4299
ORTHCH: cpu time 0.4684: real time 0.4685
--------------------------------------------
LOOP: cpu time 30.0049: real time 30.0180
eigenvalue-minimisations : 6090
total energy-change (2. order) : 0.2533761E-05 (-0.1232808E-05)
number of electron 208.0000000 magnetization 0.0000000
augmentation part 4.8641817 magnetization -0.0000000
free energy = -0.263218333867E+03 energy without entropy= -0.263218333867E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.4024 1.1823 0.7215
(the norm of the test charge is 1.0000)
1 -62.3784 2 -62.3784 3 -62.3784 4 -62.3784 5 -62.3456
6 -62.3456 7 -62.3456 8 -62.3456 9 -42.6646 10 -42.6646
11 -42.6646 12 -42.6646 13 -70.0548 14 -70.0548 15 -70.0548
16 -70.0548 17 -70.6869 18 -70.6869 19 -70.6869 20 -70.6869
21 -70.7381 22 -70.7381 23 -70.7381 24 -70.7381 25 -70.0259
26 -70.0259 27 -70.0259 28 -70.0259 29 -70.0760 30 -70.0760
31 -70.0760 32 -70.0760 33 -70.0367 34 -70.0367 35 -70.0367
36 -70.0367
E-fermi : 4.1142 XC(G=0): -10.6039 alpha+bet :-10.9237
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -14.6157 1.00000
2 -14.4828 1.00000
3 -14.3647 1.00000
4 -14.2217 1.00000
5 -13.6765 1.00000
6 -13.6763 1.00000
7 -13.3104 1.00000
8 -13.2934 1.00000
9 -13.2206 1.00000
10 -13.0754 1.00000
11 -13.0692 1.00000
12 -13.0577 1.00000
13 -13.0414 1.00000
14 -13.0051 1.00000
15 -12.9607 1.00000
16 -12.9229 1.00000
17 -12.8140 1.00000
18 -12.8127 1.00000
19 -12.5673 1.00000
20 -12.5196 1.00000
21 -12.3999 1.00000
22 -12.3203 1.00000
23 -12.1611 1.00000
24 -12.1233 1.00000
25 -5.9584 1.00000
26 -5.9227 1.00000
27 -5.8372 1.00000
28 -5.8104 1.00000
29 -5.7349 1.00000
30 -5.5793 1.00000
31 -3.5494 1.00000
32 -3.3180 1.00000
33 -2.4983 1.00000
34 -2.4913 1.00000
35 -2.4724 1.00000
36 -2.4707 1.00000
37 -1.6009 1.00000
38 -1.5842 1.00000
39 -1.3920 1.00000
40 -1.2360 1.00000
41 -1.1792 1.00000
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soft charge-density along one line, spin component 1
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soft charge-density along one line, spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 3.2414: real time 3.2419
FORLOC: cpu time 0.0130: real time 0.0130
FORNL : cpu time 12.8819: real time 12.8892
STRESS: cpu time 60.0425: real time 60.0518
FORCOR: cpu time 0.1280: real time 0.1297
FORHAR: cpu time 0.0251: real time 0.0270
MIXING: cpu time 0.0048: real time 0.0048
OFIELD: cpu time 0.0001: real time 0.0001
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
Edisp (eV) -6.13753
E6 (eV) : -2.6296
E8 (eV) : -3.5079
% E8 : 57.16
FORVDW: cpu time 0.5733: real time 0.5760
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
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Alpha Z 465.71129 465.71129 465.71129
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Hartree 1377.26907 1429.47548 1019.80671 -0.00000 -0.00000 -0.00000
E(xc) -1007.96265 -1006.63604 -1010.08052 -0.00000 -0.00000 -0.00000
Local -1521.10604 -1612.28340 -676.83706 -0.00000 -0.00000 -0.00000
n-local -8.99024 -14.94906 -6.47229 -0.01131 -0.00075 0.00361
augment -35.29014 -34.26875 -37.76350 0.00000 0.00000 0.00000
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Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -4.50653 -4.52478 -4.16640 -0.00000 0.00000 0.00000
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Total 0.19188 0.16601 0.07055 0.00000 0.00000 0.00000
in kB 0.60502 0.52346 0.22244 0.00000 0.00000 0.00000
external pressure = 0.45 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 520.00
volume of cell : 508.12
direct lattice vectors reciprocal lattice vectors
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.286E+02 0.235E+02 0.316E+02 -.307E+02 -.256E+02 -.370E+02 0.202E+01 0.209E+01 0.536E+01 -.134E-03 -.520E-04 -.359E-03
-.295E+02 0.247E+02 0.285E+02 0.316E+02 -.269E+02 -.338E+02 -.213E+01 0.214E+01 0.524E+01 0.488E-03 -.155E-03 0.243E-03
0.295E+02 0.247E+02 -.285E+02 -.316E+02 -.269E+02 0.338E+02 0.213E+01 0.214E+01 -.524E+01 -.488E-03 -.155E-03 -.243E-03
0.295E+02 0.247E+02 0.285E+02 -.316E+02 -.269E+02 -.338E+02 0.213E+01 0.214E+01 0.524E+01 -.488E-03 -.155E-03 0.243E-03
-.295E+02 0.247E+02 -.285E+02 0.316E+02 -.269E+02 0.338E+02 -.213E+01 0.214E+01 -.524E+01 0.488E-03 -.155E-03 -.243E-03
-.397E+01 0.106E+02 -.118E+01 0.382E+01 -.980E+01 0.121E+01 0.168E+00 -.773E+00 -.330E-01 -.102E-02 0.996E-03 -.118E-02
0.397E+01 0.106E+02 0.118E+01 -.382E+01 -.980E+01 -.121E+01 -.168E+00 -.773E+00 0.330E-01 0.102E-02 0.996E-03 0.118E-02
0.397E+01 0.106E+02 -.118E+01 -.382E+01 -.980E+01 0.121E+01 -.168E+00 -.773E+00 -.330E-01 0.102E-02 0.996E-03 -.118E-02
-.397E+01 0.106E+02 0.118E+01 0.382E+01 -.980E+01 -.121E+01 0.168E+00 -.773E+00 0.330E-01 -.102E-02 0.996E-03 0.118E-02
0.629E+01 -.542E+01 -.113E+03 -.785E+01 0.493E+01 0.130E+03 0.155E+01 0.480E+00 -.163E+02 -.194E-02 -.209E-03 -.475E-03
-.629E+01 -.542E+01 0.113E+03 0.785E+01 0.493E+01 -.130E+03 -.155E+01 0.480E+00 0.163E+02 0.194E-02 -.209E-03 0.475E-03
-.629E+01 -.542E+01 -.113E+03 0.785E+01 0.493E+01 0.130E+03 -.155E+01 0.480E+00 -.163E+02 0.194E-02 -.209E-03 -.475E-03
0.629E+01 -.542E+01 0.113E+03 -.785E+01 0.493E+01 -.130E+03 0.155E+01 0.480E+00 0.163E+02 -.194E-02 -.209E-03 0.475E-03
-.373E+02 0.129E+01 -.554E+02 0.510E+02 0.367E+01 0.614E+02 -.137E+02 -.496E+01 -.594E+01 -.278E-02 -.267E-02 0.233E-02
0.373E+02 0.129E+01 0.554E+02 -.510E+02 0.367E+01 -.614E+02 0.137E+02 -.496E+01 0.594E+01 0.278E-02 -.267E-02 -.233E-02
0.373E+02 0.129E+01 -.554E+02 -.510E+02 0.367E+01 0.614E+02 0.137E+02 -.496E+01 -.594E+01 0.278E-02 -.267E-02 0.233E-02
-.373E+02 0.129E+01 0.554E+02 0.510E+02 0.367E+01 -.614E+02 -.137E+02 -.496E+01 0.594E+01 -.278E-02 -.267E-02 -.233E-02
0.682E+01 -.353E+02 0.527E+02 -.152E+02 0.466E+02 -.587E+02 0.839E+01 -.113E+02 0.597E+01 0.386E-02 -.803E-03 -.191E-02
-.682E+01 -.353E+02 -.527E+02 0.152E+02 0.466E+02 0.587E+02 -.839E+01 -.113E+02 -.597E+01 -.386E-02 -.803E-03 0.191E-02
-.682E+01 -.353E+02 0.527E+02 0.152E+02 0.466E+02 -.587E+02 -.839E+01 -.113E+02 0.597E+01 -.386E-02 -.803E-03 -.191E-02
0.682E+01 -.353E+02 -.527E+02 -.152E+02 0.466E+02 0.587E+02 0.839E+01 -.113E+02 -.597E+01 0.386E-02 -.803E-03 0.191E-02
0.242E+01 0.111E+01 -.110E+03 -.325E+01 -.213E+01 0.126E+03 0.816E+00 0.101E+01 -.163E+02 -.198E-02 -.383E-03 -.240E-02
-.242E+01 0.111E+01 0.110E+03 0.325E+01 -.213E+01 -.126E+03 -.816E+00 0.101E+01 0.163E+02 0.198E-02 -.383E-03 0.240E-02
-.242E+01 0.111E+01 -.110E+03 0.325E+01 -.213E+01 0.126E+03 -.816E+00 0.101E+01 -.163E+02 0.198E-02 -.383E-03 -.240E-02
0.242E+01 0.111E+01 0.110E+03 -.325E+01 -.213E+01 -.126E+03 0.816E+00 0.101E+01 0.163E+02 -.198E-02 -.383E-03 0.240E-02
0.283E+00 -.376E+00 -.262E+02 0.328E+00 0.453E+01 0.306E+02 -.605E+00 -.415E+01 -.442E+01 0.150E-02 0.160E-02 0.238E-02
-.283E+00 -.376E+00 0.262E+02 -.328E+00 0.453E+01 -.306E+02 0.605E+00 -.415E+01 0.442E+01 -.150E-02 0.160E-02 -.238E-02
-.283E+00 -.376E+00 -.262E+02 -.328E+00 0.453E+01 0.306E+02 0.605E+00 -.415E+01 -.442E+01 -.150E-02 0.160E-02 0.238E-02
0.283E+00 -.376E+00 0.262E+02 0.328E+00 0.453E+01 -.306E+02 -.605E+00 -.415E+01 0.442E+01 0.150E-02 0.160E-02 -.238E-02
-.276E+00 -.487E+00 -.272E+02 -.295E+00 0.457E+01 0.318E+02 0.565E+00 -.407E+01 -.458E+01 -.131E-02 0.223E-02 0.257E-02
0.276E+00 -.487E+00 0.272E+02 0.295E+00 0.457E+01 -.318E+02 -.565E+00 -.407E+01 0.458E+01 0.131E-02 0.223E-02 -.257E-02
0.276E+00 -.487E+00 -.272E+02 0.295E+00 0.457E+01 0.318E+02 -.565E+00 -.407E+01 -.458E+01 0.131E-02 0.223E-02 0.257E-02
-.276E+00 -.487E+00 0.272E+02 -.295E+00 0.457E+01 -.318E+02 0.565E+00 -.407E+01 0.458E+01 -.131E-02 0.223E-02 -.257E-02
-----------------------------------------------------------------------------------------------
0.267E-10 0.782E+02 0.770E-07 0.350E-14 0.409E-13 -.110E-12 0.333E-15 -.782E+02 -.355E-14 -.617E-12 0.221E-02 -.375E-11
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.13629 0.08364 1.27814 -0.019223 0.002779 -0.018592
5.37588 2.84239 15.42909 0.019223 0.002779 0.018592
2.61979 2.84239 1.27814 0.019223 0.002779 -0.018592
2.89237 0.08364 15.42909 -0.019223 0.002779 0.018592
5.37339 0.15768 7.07340 0.021388 0.003181 0.020913
0.13878 2.91643 9.63383 -0.021388 0.003181 -0.020913
2.89486 2.91643 7.07340 -0.021388 0.003181 0.020913
2.61730 0.15768 9.63383 0.021388 0.003181 -0.020913
2.73214 5.47313 4.17235 0.013201 0.007872 -0.000231
2.78003 2.71437 12.53487 -0.013201 0.007872 0.000231
0.02395 2.71437 4.17235 -0.013201 0.007872 -0.000231
5.48822 5.47313 12.53487 0.013201 0.007872 0.000231
5.06810 2.35007 5.96278 -0.011302 -0.003107 0.015891
0.44406 5.10883 10.74444 0.011302 -0.003107 -0.015891
3.20015 5.10883 5.96278 0.011302 -0.003107 0.015891
2.31202 2.35007 10.74444 -0.011302 -0.003107 -0.015891
1.50450 3.71504 4.51476 0.012640 -0.008401 0.024742
4.00767 0.95629 12.19247 -0.012640 -0.008401 -0.024742
1.25158 0.95629 4.51476 -0.012640 -0.008401 0.024742
4.26058 3.71504 12.19247 0.012640 -0.008401 -0.024742
4.34167 4.03632 3.83414 0.003406 -0.008267 -0.015655
1.17049 1.27757 12.87309 -0.003406 -0.008267 0.015655
3.92657 1.27757 3.83414 -0.003406 -0.008267 -0.015655
1.58559 4.03632 12.87309 0.003406 -0.008267 0.015655
5.10018 5.03047 14.33006 -0.012792 -0.005603 0.013280
0.41198 2.27171 2.37716 0.012792 -0.005603 -0.013280
3.16806 2.27171 14.33006 0.012792 -0.005603 0.013280
2.34410 5.03047 2.37716 -0.012792 -0.005603 -0.013280
4.08043 4.07350 0.03086 0.004436 0.004283 -0.002160
1.43173 1.31475 16.67636 -0.004436 0.004283 0.002160
4.18782 1.31475 0.03086 -0.004436 0.004283 -0.002160
1.32435 4.07350 16.67636 0.004436 0.004283 0.002160
4.18871 4.14914 8.38250 -0.003981 0.007263 0.000836
1.32345 1.39039 8.32473 0.003981 0.007263 -0.000836
4.07953 1.39039 8.38250 0.003981 0.007263 0.000836
1.43263 4.14914 8.32473 -0.003981 0.007263 -0.000836
-----------------------------------------------------------------------------------
total drift: 0.000000 -0.000728 0.000000
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -269.3558687710 eV
energy without entropy= -269.3558687710 energy(sigma->0) = -269.35586877
d Force = 0.6169269E-03[ 0.506E-03, 0.728E-03] d Energy = 0.6626501E-03-0.457E-04
d Force = 0.3782282E+00[ 0.377E+00, 0.379E+00] d Ewald = 0.1228395E+00 0.255E+00
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 1.1031: real time 1.1033
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000663 1 .order -0.000658 -0.000764 -0.000551
(g-gl).g = 0.134E-02 g.g = 0.130E-02 gl.gl = 0.268E-02
g(Force) = 0.122E-02 g(Stress)= 0.868E-04 ortho =-0.462E-04
gamma = 0.50117
trial = 0.59693
opt step = 2.13990 (harmonic = 2.13990) maximal distance =0.00461829
next E = -269.356576 (d E = -0.00137)
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.0174: real time 0.0202
FEWALD: cpu time 0.0010: real time 0.0019
GENKIN: cpu time 0.1004: real time 0.1005
ORTHCH: cpu time 4.7043: real time 4.7077
LOOP+: cpu time 306.5756: real time 306.7016
--------------------------------------- Iteration 19( 1) ---------------------------------------
POTLOK: cpu time 0.1382: real time 0.1446
SETDIJ: cpu time 0.9614: real time 0.9615
EDDAV: cpu time 52.2499: real time 52.2593
CHARGE: cpu time 3.2450: real time 3.2472
MIXING: cpu time 0.0049: real time 0.0049
--------------------------------------------
LOOP: cpu time 56.5994: real time 56.6176
eigenvalue-minimisations : 10368
total energy-change (2. order) : 0.5004126E-03 (-0.1802309E+00)
number of electron 208.0000000 magnetization 0.0000000
augmentation part 4.8689687 magnetization -0.0000000
free energy = -0.263217835988E+03 energy without entropy= -0.263217835988E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 19( 2) ---------------------------------------
POTLOK: cpu time 0.1486: real time 0.1554
SETDIJ: cpu time 0.9621: real time 0.9623
EDDIAG: cpu time 6.0099: real time 6.0174
RMM-DIIS: cpu time 36.0322: real time 36.0367
ORTHCH: cpu time 0.4672: real time 0.4672
CHARGE: cpu time 3.2464: real time 3.2482
MIXING: cpu time 0.0049: real time 0.0049
--------------------------------------------
LOOP: cpu time 46.8714: real time 46.8922
eigenvalue-minimisations : 10368
total energy-change (2. order) :-0.3130934E-02 (-0.3887965E-02)
number of electron 208.0000000 magnetization 0.0000000
augmentation part 4.8635600 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8247
0.8247
free energy = -0.263220966922E+03 energy without entropy= -0.263220966922E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 19( 3) ---------------------------------------
POTLOK: cpu time 0.1395: real time 0.1428
SETDIJ: cpu time 0.9627: real time 0.9629
EDDIAG: cpu time 6.0163: real time 6.0187
RMM-DIIS: cpu time 37.3606: real time 37.3720
ORTHCH: cpu time 0.4682: real time 0.4682
CHARGE: cpu time 3.2416: real time 3.2446
MIXING: cpu time 0.0053: real time 0.0053
--------------------------------------------
LOOP: cpu time 48.1943: real time 48.2145
eigenvalue-minimisations : 10472
total energy-change (2. order) : 0.3061419E-03 (-0.7029397E-04)
number of electron 208.0000000 magnetization 0.0000000
augmentation part 4.8624326 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2107
1.2107 1.2107
free energy = -0.263220660780E+03 energy without entropy= -0.263220660780E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 19( 4) ---------------------------------------
POTLOK: cpu time 0.1486: real time 0.1558
SETDIJ: cpu time 0.9608: real time 0.9610
EDDIAG: cpu time 6.0118: real time 6.0141
RMM-DIIS: cpu time 36.1215: real time 36.1258
ORTHCH: cpu time 0.4694: real time 0.4695
CHARGE: cpu time 3.2467: real time 3.2496
MIXING: cpu time 0.0051: real time 0.0051
--------------------------------------------
LOOP: cpu time 46.9638: real time 46.9809
eigenvalue-minimisations : 10368
total energy-change (2. order) : 0.1219041E-03 (-0.2254949E-04)
number of electron 208.0000000 magnetization -0.0000000
augmentation part 4.8624021 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3603
2.1682 1.1314 0.7813
free energy = -0.263220538876E+03 energy without entropy= -0.263220538876E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 19( 5) ---------------------------------------
POTLOK: cpu time 0.1397: real time 0.1406
SETDIJ: cpu time 0.9655: real time 0.9656
EDDIAG: cpu time 6.0000: real time 6.0057
RMM-DIIS: cpu time 35.5842: real time 35.5885
ORTHCH: cpu time 0.4696: real time 0.4697
CHARGE: cpu time 3.2411: real time 3.2439
MIXING: cpu time 0.0053: real time 0.0053
--------------------------------------------
LOOP: cpu time 46.4054: real time 46.4192
eigenvalue-minimisations : 10190
total energy-change (2. order) : 0.1625062E-04 (-0.8770516E-05)
number of electron 208.0000000 magnetization -0.0000000
augmentation part 4.8626340 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3447
2.1353 1.3628 1.1886 0.6921
free energy = -0.263220522625E+03 energy without entropy= -0.263220522625E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 19( 6) ---------------------------------------
POTLOK: cpu time 0.1905: real time 0.1979
SETDIJ: cpu time 0.9826: real time 0.9828
EDDIAG: cpu time 6.9158: real time 6.9494
RMM-DIIS: cpu time 24.3464: real time 24.3517
ORTHCH: cpu time 0.4699: real time 0.4700
--------------------------------------------
LOOP: cpu time 32.9065: real time 32.9531
eigenvalue-minimisations : 6422
total energy-change (2. order) : 0.1058343E-05 (-0.3307652E-06)
number of electron 208.0000000 magnetization -0.0000000
augmentation part 4.8626340 magnetization 0.0000000
free energy = -0.263220521567E+03 energy without entropy= -0.263220521567E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.4024 1.1823 0.7215
(the norm of the test charge is 1.0000)
1 -62.3910 2 -62.3910 3 -62.3910 4 -62.3910 5 -62.3395
6 -62.3395 7 -62.3395 8 -62.3395 9 -42.6627 10 -42.6627
11 -42.6627 12 -42.6627 13 -70.0470 14 -70.0470 15 -70.0470
16 -70.0470 17 -70.6920 18 -70.6920 19 -70.6920 20 -70.6920
21 -70.7405 22 -70.7405 23 -70.7405 24 -70.7405 25 -70.0367
26 -70.0367 27 -70.0367 28 -70.0367 29 -70.0884 30 -70.0884
31 -70.0884 32 -70.0884 33 -70.0318 34 -70.0318 35 -70.0318
36 -70.0318
E-fermi : 4.1128 XC(G=0): -10.6019 alpha+bet :-10.9202
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -14.6179 1.00000
2 -14.4828 1.00000
3 -14.3627 1.00000
4 -14.2198 1.00000
5 -13.6764 1.00000
6 -13.6762 1.00000
7 -13.3114 1.00000
8 -13.2961 1.00000
9 -13.2220 1.00000
10 -13.0804 1.00000
11 -13.0738 1.00000
12 -13.0605 1.00000
13 -13.0435 1.00000
14 -13.0115 1.00000
15 -12.9626 1.00000
16 -12.9273 1.00000
17 -12.8164 1.00000
18 -12.8153 1.00000
19 -12.5700 1.00000
20 -12.5219 1.00000
21 -12.4019 1.00000
22 -12.3215 1.00000
23 -12.1735 1.00000
24 -12.1188 1.00000
25 -5.9718 1.00000
26 -5.9212 1.00000
27 -5.8506 1.00000
28 -5.8088 1.00000
29 -5.7371 1.00000
30 -5.5774 1.00000
31 -3.5516 1.00000
32 -3.3191 1.00000
33 -2.4914 1.00000
34 -2.4843 1.00000
35 -2.4649 1.00000
36 -2.4631 1.00000
37 -1.6007 1.00000
38 -1.5836 1.00000
39 -1.3929 1.00000
40 -1.2381 1.00000
41 -1.1793 1.00000
42 -1.1702 1.00000
43 -0.9814 1.00000
44 -0.7263 1.00000
45 -0.5728 1.00000
46 -0.4566 1.00000
47 -0.4269 1.00000
48 -0.3543 1.00000
49 -0.3521 1.00000
50 -0.1858 1.00000
51 -0.0203 1.00000
52 0.0983 1.00000
53 0.2578 1.00000
54 0.4193 1.00000
55 0.4682 1.00000
56 0.5490 1.00000
57 0.6636 1.00000
58 0.6658 1.00000
59 0.6779 1.00000
60 0.7225 1.00000
61 0.7710 1.00000
62 0.8456 1.00000
63 0.8904 1.00000
64 0.9010 1.00000
65 0.9640 1.00000
66 1.2355 1.00000
67 1.3410 1.00000
68 1.3475 1.00000
69 1.4535 1.00000
70 1.4820 1.00000
71 1.5010 1.00000
72 1.6257 1.00000
73 1.6660 1.00000
74 1.8410 1.00000
75 1.8512 1.00000
76 1.9597 1.00000
77 2.1224 1.00000
78 2.2223 1.00000
79 2.2413 1.00000
80 2.3891 1.00000
81 2.4199 1.00000
82 2.4818 1.00000
83 2.5219 1.00000
84 2.5579 1.00000
85 2.6204 1.00000
86 2.6930 1.00000
87 2.7200 1.00000
88 2.8402 1.00000
89 2.8412 1.00000
90 2.8774 1.00000
91 2.9041 1.00000
92 3.0564 1.00000
93 3.1093 1.00000
94 3.1257 1.00000
95 3.1938 1.00000
96 3.2631 1.00000
97 3.2698 1.00000
98 3.3210 1.00000
99 3.3504 1.00000
100 3.3869 1.00000
101 3.4050 1.00000
102 3.4560 1.00000
103 3.6491 1.00000
104 3.8745 1.00000
105 5.8551 0.00000
106 5.8796 0.00000
107 6.7333 0.00000
108 6.9305 0.00000
109 6.9333 0.00000
110 7.0136 0.00000
111 7.2394 0.00000
112 7.2482 0.00000
113 7.4500 0.00000
114 7.4984 0.00000
115 7.5573 0.00000
116 7.6320 0.00000
117 7.8003 0.00000
118 7.8335 0.00000
119 7.9348 0.00000
120 8.2180 0.00000
121 8.2406 0.00000
122 8.4786 0.00000
123 8.4810 0.00000
124 8.7643 0.00000
125 9.0884 0.00000
126 9.1775 0.00000
127 9.2540 0.00000
128 9.4007 0.00000
129 9.4052 0.00000
130 9.6261 0.00000
131 9.9381 0.00000
132 10.2762 0.00000
133 10.4673 0.00000
134 10.5049 0.00000
135 10.5072 0.00000
136 10.5310 0.00000
137 10.5614 0.00000
138 10.6202 0.00000
139 10.7780 0.00000
140 10.9473 0.00000
141 11.0171 0.00000
142 11.0871 0.00000
143 11.1312 0.00000
144 11.3704 0.00000
k-point 2 : 0.2000 0.0000 0.0000
band No. band energies occupation
1 -14.5097 1.00000
2 -14.3733 1.00000
3 -14.2667 1.00000
4 -14.1211 1.00000
5 -13.6243 1.00000
6 -13.6225 1.00000
7 -13.4027 1.00000
8 -13.3619 1.00000
9 -13.3551 1.00000
10 -13.1705 1.00000
11 -13.1563 1.00000
12 -13.1213 1.00000
13 -13.0487 1.00000
14 -13.0039 1.00000
15 -12.9595 1.00000
16 -12.9384 1.00000
17 -12.9213 1.00000
18 -12.7800 1.00000
19 -12.5944 1.00000
20 -12.4963 1.00000
21 -12.3954 1.00000
22 -12.3387 1.00000
23 -12.2479 1.00000
24 -12.1948 1.00000
25 -5.8443 1.00000
26 -5.8225 1.00000
27 -5.8041 1.00000
28 -5.7678 1.00000
29 -5.5744 1.00000
30 -5.4996 1.00000
31 -3.7145 1.00000
32 -3.5569 1.00000
33 -2.3360 1.00000
34 -2.3333 1.00000
35 -2.1943 1.00000
36 -2.1825 1.00000
37 -1.3912 1.00000
38 -1.3365 1.00000
39 -1.2698 1.00000
40 -1.2088 1.00000
41 -1.1077 1.00000
42 -1.0588 1.00000
43 -1.0157 1.00000
44 -0.9225 1.00000
45 -0.8606 1.00000
46 -0.4799 1.00000
47 -0.4445 1.00000
48 -0.2990 1.00000
49 -0.2247 1.00000
50 -0.1909 1.00000
51 -0.0080 1.00000
52 0.0530 1.00000
53 0.1407 1.00000
54 0.1999 1.00000
55 0.2438 1.00000
56 0.2703 1.00000
57 0.2823 1.00000
58 0.3545 1.00000
59 0.4525 1.00000
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soft charge-density along one line, spin component 1
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soft charge-density along one line, spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 3.2658: real time 3.2663
FORLOC: cpu time 0.0124: real time 0.0124
FORNL : cpu time 12.8660: real time 12.8688
STRESS: cpu time 58.6865: real time 58.7001
FORCOR: cpu time 0.1285: real time 0.1301
FORHAR: cpu time 0.0251: real time 0.0271
MIXING: cpu time 0.0054: real time 0.0054
OFIELD: cpu time 0.0001: real time 0.0001
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
Edisp (eV) -6.13604
E6 (eV) : -2.6293
E8 (eV) : -3.5068
% E8 : 57.15
FORVDW: cpu time 0.5762: real time 0.5786
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
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Alpha Z 465.56466 465.56466 465.56466
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augment -35.32466 -34.30277 -37.77430 0.00000 0.00000 0.00000
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Total 0.20946 0.13842 0.14105 0.00000 0.00000 0.00000
in kB 0.66025 0.43633 0.44460 0.00000 0.00000 0.00000
external pressure = 0.51 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 520.00
volume of cell : 508.28
direct lattice vectors reciprocal lattice vectors
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length of vectors
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0.254E+00 -.361E+00 -.261E+02 0.352E+00 0.452E+01 0.304E+02 -.600E+00 -.416E+01 -.435E+01 0.988E-03 0.107E-02 0.176E-02
-.254E+00 -.361E+00 0.261E+02 -.352E+00 0.452E+01 -.304E+02 0.600E+00 -.416E+01 0.435E+01 -.988E-03 0.107E-02 -.176E-02
-.254E+00 -.361E+00 -.261E+02 -.352E+00 0.452E+01 0.304E+02 0.600E+00 -.416E+01 -.435E+01 -.988E-03 0.107E-02 0.176E-02
0.254E+00 -.361E+00 0.261E+02 0.352E+00 0.452E+01 -.304E+02 -.600E+00 -.416E+01 0.435E+01 0.988E-03 0.107E-02 -.176E-02
-.243E+00 -.446E+00 -.272E+02 -.331E+00 0.452E+01 0.317E+02 0.567E+00 -.407E+01 -.450E+01 -.893E-03 0.153E-02 0.147E-02
0.243E+00 -.446E+00 0.272E+02 0.331E+00 0.452E+01 -.317E+02 -.567E+00 -.407E+01 0.450E+01 0.893E-03 0.153E-02 -.147E-02
0.243E+00 -.446E+00 -.272E+02 0.331E+00 0.452E+01 0.317E+02 -.567E+00 -.407E+01 -.450E+01 0.893E-03 0.153E-02 0.147E-02
-.243E+00 -.446E+00 0.272E+02 -.331E+00 0.452E+01 -.317E+02 0.567E+00 -.407E+01 0.450E+01 -.893E-03 0.153E-02 -.147E-02
-----------------------------------------------------------------------------------------------
0.857E-11 0.793E+02 0.899E-07 -.143E-13 0.950E-13 -.107E-13 0.355E-14 -.793E+02 0.000E+00 0.654E-12 0.635E-03 -.665E-11
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.13511 0.08484 1.27680 -0.007862 0.003733 -0.012638
5.37980 2.84460 15.42127 0.007862 0.003733 0.012638
2.62234 2.84460 1.27680 0.007862 0.003733 -0.012638
2.89256 0.08484 15.42127 -0.007862 0.003733 0.012638
5.37751 0.15883 7.07058 0.007104 0.006318 0.015292
0.13739 2.91859 9.62749 -0.007104 0.006318 -0.015292
2.89485 2.91859 7.07058 -0.007104 0.006318 0.015292
2.62006 0.15883 9.62749 0.007104 0.006318 -0.015292
2.73331 5.47465 4.17004 0.039922 -0.010752 0.058787
2.78160 2.71489 12.52802 -0.039922 -0.010752 -0.058787
0.02414 2.71489 4.17004 -0.039922 -0.010752 0.058787
5.49076 5.47465 12.52802 0.039922 -0.010752 -0.058787
5.06741 2.34981 5.96022 0.004157 -0.005026 -0.018002
0.44750 5.10958 10.73785 -0.004157 -0.005026 0.018002
3.20495 5.10958 5.96022 -0.004157 -0.005026 -0.018002
2.30995 2.34981 10.73785 0.004157 -0.005026 0.018002
1.50344 3.71370 4.51561 0.051865 0.017193 0.024536
4.01146 0.95394 12.18245 -0.051865 0.017193 -0.024536
1.25401 0.95394 4.51561 -0.051865 0.017193 0.024536
4.26089 3.71370 12.18245 0.051865 0.017193 -0.024536
4.34663 4.03712 3.83018 -0.021398 0.005255 -0.024945
1.16828 1.27736 12.86789 0.021398 0.005255 0.024945
3.92573 1.27736 3.83018 0.021398 0.005255 -0.024945
1.58917 4.03712 12.86789 -0.021398 0.005255 0.024945
5.10026 5.03095 14.32105 -0.012231 -0.020416 0.037748
0.41464 2.27119 2.37701 0.012231 -0.020416 -0.037748
3.17210 2.27119 14.32105 0.012231 -0.020416 0.037748
2.34281 5.03095 2.37701 -0.012231 -0.020416 -0.037748
4.08425 4.07672 0.03310 0.003739 0.001954 -0.009964
1.43066 1.31696 16.66497 -0.003739 0.001954 0.009964
4.18811 1.31696 0.03310 -0.003739 0.001954 -0.009964
1.32680 4.07672 16.66497 0.003739 0.001954 0.009964
4.18916 4.15301 8.38015 -0.004850 0.001740 -0.005083
1.32575 1.39324 8.31792 0.004850 0.001740 0.005083
4.08320 1.39324 8.38015 0.004850 0.001740 -0.005083
1.43170 4.15301 8.31792 -0.004850 0.001740 0.005083
-----------------------------------------------------------------------------------
total drift: 0.000000 0.000679 0.000000
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -269.3565602406 eV
energy without entropy= -269.3565602406 energy(sigma->0) = -269.35656024
d Force = 0.5708713E-03[-0.165E-03, 0.131E-02] d Energy = 0.6914696E-03-0.121E-03
d Force = 0.9668263E+00[ 0.959E+00, 0.974E+00] d Ewald = 0.3071337E+00 0.660E+00
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 1.0993: real time 1.0994
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.0172: real time 0.0201
FEWALD: cpu time 0.0012: real time 0.0012
GENKIN: cpu time 0.0990: real time 0.0991
ORTHCH: cpu time 4.7153: real time 4.7187
LOOP+: cpu time 360.9604: real time 361.1310
--------------------------------------- Iteration 20( 1) ---------------------------------------
POTLOK: cpu time 0.1372: real time 0.1529
SETDIJ: cpu time 0.9640: real time 0.9642
EDDAV: cpu time 52.4370: real time 52.4734
CHARGE: cpu time 3.2407: real time 3.2431
MIXING: cpu time 0.0058: real time 0.0058
--------------------------------------------
LOOP: cpu time 56.7849: real time 56.8394
eigenvalue-minimisations : 10368
total energy-change (2. order) :-0.1173203E-02 (-0.1178479E-01)
number of electron 208.0000000 magnetization -0.0000000
augmentation part 4.8646420 magnetization 0.0000000
free energy = -0.263221695829E+03 energy without entropy= -0.263221695829E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 20( 2) ---------------------------------------
POTLOK: cpu time 0.1484: real time 0.1554
SETDIJ: cpu time 0.9647: real time 0.9649
EDDIAG: cpu time 6.0164: real time 6.0190
RMM-DIIS: cpu time 35.9299: real time 35.9344
ORTHCH: cpu time 0.4662: real time 0.4663
CHARGE: cpu time 3.2462: real time 3.2478
MIXING: cpu time 0.0062: real time 0.0062
--------------------------------------------
LOOP: cpu time 46.7779: real time 46.7939
eigenvalue-minimisations : 10368
total energy-change (2. order) :-0.1584488E-03 (-0.2583336E-03)
number of electron 208.0000000 magnetization -0.0000000
augmentation part 4.8612405 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8513
0.8513
free energy = -0.263221854278E+03 energy without entropy= -0.263221854278E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 20( 3) ---------------------------------------
POTLOK: cpu time 0.1382: real time 0.1411
SETDIJ: cpu time 0.9625: real time 0.9627
EDDIAG: cpu time 6.0419: real time 6.0445
RMM-DIIS: cpu time 33.4151: real time 33.4193
ORTHCH: cpu time 0.4665: real time 0.4666
CHARGE: cpu time 3.2427: real time 3.2444
MIXING: cpu time 0.0071: real time 0.0071
--------------------------------------------
LOOP: cpu time 44.2740: real time 44.2857
eigenvalue-minimisations : 9182
total energy-change (2. order) : 0.2961845E-04 (-0.5543443E-05)
number of electron 208.0000000 magnetization -0.0000000
augmentation part 4.8613071 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3832
0.8927 1.8737
free energy = -0.263221824659E+03 energy without entropy= -0.263221824659E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 20( 4) ---------------------------------------
POTLOK: cpu time 0.1933: real time 0.2009
SETDIJ: cpu time 0.9735: real time 0.9736
EDDIAG: cpu time 6.1413: real time 6.4645
RMM-DIIS: cpu time 28.0329: real time 28.0367
ORTHCH: cpu time 0.4686: real time 0.4687
CHARGE: cpu time 3.2637: real time 3.2656
MIXING: cpu time 0.0061: real time 0.0061
--------------------------------------------
LOOP: cpu time 39.0793: real time 39.4161
eigenvalue-minimisations : 7182
total energy-change (2. order) : 0.1321006E-04 (-0.2822447E-05)
number of electron 208.0000000 magnetization -0.0000000
augmentation part 4.8613993 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3273
2.2766 0.9664 0.7390
free energy = -0.263221811449E+03 energy without entropy= -0.263221811449E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 20( 5) ---------------------------------------
POTLOK: cpu time 0.1386: real time 0.1420
SETDIJ: cpu time 0.9638: real time 0.9640
EDDIAG: cpu time 6.0187: real time 6.0247
RMM-DIIS: cpu time 20.8455: real time 20.8490
ORTHCH: cpu time 0.4660: real time 0.4661
--------------------------------------------
LOOP: cpu time 28.4337: real time 28.4480
eigenvalue-minimisations : 5828
total energy-change (2. order) : 0.6917398E-06 (-0.4615577E-06)
number of electron 208.0000000 magnetization -0.0000000
augmentation part 4.8613993 magnetization -0.0000000
free energy = -0.263221810757E+03 energy without entropy= -0.263221810757E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.4024 1.1823 0.7215
(the norm of the test charge is 1.0000)
1 -62.3890 2 -62.3890 3 -62.3890 4 -62.3890 5 -62.3461
6 -62.3461 7 -62.3461 8 -62.3461 9 -42.6655 10 -42.6655
11 -42.6655 12 -42.6655 13 -70.0533 14 -70.0533 15 -70.0533
16 -70.0533 17 -70.6914 18 -70.6914 19 -70.6914 20 -70.6914
21 -70.7433 22 -70.7433 23 -70.7433 24 -70.7433 25 -70.0336
26 -70.0336 27 -70.0336 28 -70.0336 29 -70.0864 30 -70.0864
31 -70.0864 32 -70.0864 33 -70.0382 34 -70.0382 35 -70.0382
36 -70.0382
E-fermi : 4.1085 XC(G=0): -10.6009 alpha+bet :-10.9180
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -14.6177 1.00000
2 -14.4849 1.00000
3 -14.3620 1.00000
4 -14.2198 1.00000
5 -13.6758 1.00000
6 -13.6757 1.00000
7 -13.3123 1.00000
8 -13.2972 1.00000
9 -13.2229 1.00000
10 -13.0816 1.00000
11 -13.0753 1.00000
12 -13.0613 1.00000
13 -13.0446 1.00000
14 -13.0121 1.00000
15 -12.9651 1.00000
16 -12.9283 1.00000
17 -12.8182 1.00000
18 -12.8171 1.00000
19 -12.5723 1.00000
20 -12.5232 1.00000
21 -12.4033 1.00000
22 -12.3228 1.00000
23 -12.1716 1.00000
24 -12.1256 1.00000
25 -5.9708 1.00000
26 -5.9281 1.00000
27 -5.8490 1.00000
28 -5.8159 1.00000
29 -5.7370 1.00000
30 -5.5795 1.00000
31 -3.5526 1.00000
32 -3.3211 1.00000
33 -2.4894 1.00000
34 -2.4822 1.00000
35 -2.4635 1.00000
36 -2.4616 1.00000
37 -1.5995 1.00000
38 -1.5825 1.00000
39 -1.3931 1.00000
40 -1.2376 1.00000
41 -1.1789 1.00000
42 -1.1710 1.00000
43 -0.9805 1.00000
44 -0.7272 1.00000
45 -0.5733 1.00000
46 -0.4582 1.00000
47 -0.4317 1.00000
48 -0.3577 1.00000
49 -0.3529 1.00000
50 -0.1876 1.00000
51 -0.0219 1.00000
52 0.0960 1.00000
53 0.2545 1.00000
54 0.4196 1.00000
55 0.4655 1.00000
56 0.5486 1.00000
57 0.6623 1.00000
58 0.6659 1.00000
59 0.6777 1.00000
60 0.7214 1.00000
61 0.7693 1.00000
62 0.8441 1.00000
63 0.8903 1.00000
64 0.9004 1.00000
65 0.9626 1.00000
66 1.2361 1.00000
67 1.3389 1.00000
68 1.3463 1.00000
69 1.4527 1.00000
70 1.4811 1.00000
71 1.4992 1.00000
72 1.6261 1.00000
73 1.6661 1.00000
74 1.8387 1.00000
75 1.8494 1.00000
76 1.9593 1.00000
77 2.1202 1.00000
78 2.2219 1.00000
79 2.2387 1.00000
80 2.3886 1.00000
81 2.4174 1.00000
82 2.4806 1.00000
83 2.5186 1.00000
84 2.5568 1.00000
85 2.6188 1.00000
86 2.6912 1.00000
87 2.7186 1.00000
88 2.8370 1.00000
89 2.8414 1.00000
90 2.8696 1.00000
91 2.9033 1.00000
92 3.0548 1.00000
93 3.1074 1.00000
94 3.1242 1.00000
95 3.1923 1.00000
96 3.2643 1.00000
97 3.2680 1.00000
98 3.3143 1.00000
99 3.3500 1.00000
100 3.3859 1.00000
101 3.3966 1.00000
102 3.4552 1.00000
103 3.6475 1.00000
104 3.8735 1.00000
105 5.8531 0.00000
106 5.8775 0.00000
107 6.7283 0.00000
108 6.9287 0.00000
109 6.9315 0.00000
110 7.0112 0.00000
111 7.2373 0.00000
112 7.2460 0.00000
113 7.4475 0.00000
114 7.4949 0.00000
115 7.5527 0.00000
116 7.6288 0.00000
117 7.7959 0.00000
118 7.8300 0.00000
119 7.9332 0.00000
120 8.2126 0.00000
121 8.2357 0.00000
122 8.4761 0.00000
123 8.4784 0.00000
124 8.7595 0.00000
125 9.0869 0.00000
126 9.1749 0.00000
127 9.2486 0.00000
128 9.3948 0.00000
129 9.4027 0.00000
130 9.6203 0.00000
131 9.9359 0.00000
132 10.2728 0.00000
133 10.4696 0.00000
134 10.5034 0.00000
135 10.5042 0.00000
136 10.5245 0.00000
137 10.5614 0.00000
138 10.6156 0.00000
139 10.7773 0.00000
140 10.9441 0.00000
141 11.0150 0.00000
142 11.0827 0.00000
143 11.1271 0.00000
144 11.3686 0.00000
k-point 2 : 0.2000 0.0000 0.0000
band No. band energies occupation
1 -14.5096 1.00000
2 -14.3754 1.00000
3 -14.2661 1.00000
4 -14.1212 1.00000
5 -13.6239 1.00000
6 -13.6221 1.00000
7 -13.4034 1.00000
8 -13.3629 1.00000
9 -13.3564 1.00000
10 -13.1715 1.00000
11 -13.1572 1.00000
12 -13.1222 1.00000
13 -13.0497 1.00000
14 -13.0040 1.00000
15 -12.9611 1.00000
16 -12.9410 1.00000
17 -12.9226 1.00000
18 -12.7822 1.00000
19 -12.5964 1.00000
20 -12.4976 1.00000
21 -12.3969 1.00000
22 -12.3400 1.00000
23 -12.2459 1.00000
24 -12.2015 1.00000
25 -5.8424 1.00000
26 -5.8211 1.00000
27 -5.8111 1.00000
28 -5.7717 1.00000
29 -5.5746 1.00000
30 -5.5052 1.00000
31 -3.7155 1.00000
32 -3.5594 1.00000
33 -2.3342 1.00000
34 -2.3315 1.00000
35 -2.1932 1.00000
36 -2.1813 1.00000
37 -1.3918 1.00000
38 -1.3361 1.00000
39 -1.2692 1.00000
40 -1.2087 1.00000
41 -1.1078 1.00000
42 -1.0591 1.00000
43 -1.0159 1.00000
44 -0.9239 1.00000
45 -0.8597 1.00000
46 -0.4831 1.00000
47 -0.4458 1.00000
48 -0.2986 1.00000
49 -0.2259 1.00000
50 -0.1961 1.00000
51 -0.0092 1.00000
52 0.0522 1.00000
53 0.1410 1.00000
54 0.1990 1.00000
55 0.2409 1.00000
56 0.2682 1.00000
57 0.2810 1.00000
58 0.3543 1.00000
59 0.4511 1.00000
60 0.5123 1.00000
61 0.6083 1.00000
62 0.6850 1.00000
63 0.9554 1.00000
64 0.9810 1.00000
65 1.0286 1.00000
66 1.2093 1.00000
67 1.3007 1.00000
68 1.3271 1.00000
69 1.4237 1.00000
70 1.6135 1.00000
71 1.7270 1.00000
72 1.7803 1.00000
73 1.9479 1.00000
74 1.9806 1.00000
75 2.0516 1.00000
76 2.1315 1.00000
77 2.1381 1.00000
78 2.1727 1.00000
79 2.2060 1.00000
80 2.2544 1.00000
81 2.3543 1.00000
82 2.4171 1.00000
83 2.4603 1.00000
84 2.4869 1.00000
85 2.5429 1.00000
86 2.6051 1.00000
87 2.7034 1.00000
88 2.7606 1.00000
89 2.8487 1.00000
90 2.8616 1.00000
91 2.9411 1.00000
92 3.0041 1.00000
93 3.0469 1.00000
94 3.0732 1.00000
95 3.1260 1.00000
96 3.1986 1.00000
97 3.2243 1.00000
98 3.2326 1.00000
99 3.2789 1.00000
100 3.2887 1.00000
101 3.4730 1.00000
102 3.5055 1.00000
103 3.6075 1.00000
104 3.8412 1.00000
105 5.9231 0.00000
106 5.9803 0.00000
107 6.7925 0.00000
108 6.8920 0.00000
109 6.9481 0.00000
110 7.3310 0.00000
111 7.3731 0.00000
112 7.3773 0.00000
113 7.5397 0.00000
114 7.6077 0.00000
115 7.7399 0.00000
116 7.7470 0.00000
117 7.9323 0.00000
118 7.9379 0.00000
119 8.0317 0.00000
120 8.0517 0.00000
121 8.3696 0.00000
122 8.4036 0.00000
123 8.6674 0.00000
124 8.7644 0.00000
125 8.9360 0.00000
126 9.1518 0.00000
127 9.2604 0.00000
128 9.5956 0.00000
129 9.6939 0.00000
130 9.8024 0.00000
131 9.8465 0.00000
132 10.1424 0.00000
133 10.2262 0.00000
134 10.3671 0.00000
135 10.3822 0.00000
136 10.3853 0.00000
137 10.4323 0.00000
138 10.4903 0.00000
139 10.6140 0.00000
140 10.7381 0.00000
141 10.8752 0.00000
142 11.0699 0.00000
143 11.2994 0.00000
144 11.3264 0.00000
k-point 3 : 0.4000 0.0000 0.0000
band No. band energies occupation
1 -14.2090 1.00000
2 -14.0739 1.00000
3 -14.0088 1.00000
4 -13.8505 1.00000
5 -13.7943 1.00000
6 -13.6424 1.00000
7 -13.6410 1.00000
8 -13.4916 1.00000
9 -13.4711 1.00000
10 -13.4643 1.00000
11 -13.2960 1.00000
12 -13.2811 1.00000
13 -13.0763 1.00000
14 -13.0560 1.00000
15 -13.0130 1.00000
16 -12.9606 1.00000
17 -12.7768 1.00000
18 -12.6547 1.00000
19 -12.6227 1.00000
20 -12.4661 1.00000
21 -12.4403 1.00000
22 -12.3806 1.00000
23 -12.3794 1.00000
24 -12.3557 1.00000
25 -5.8222 1.00000
26 -5.7974 1.00000
27 -5.7923 1.00000
28 -5.7570 1.00000
29 -4.9308 1.00000
30 -4.8919 1.00000
31 -4.2069 1.00000
32 -4.1471 1.00000
33 -1.7946 1.00000
34 -1.7945 1.00000
35 -1.5550 1.00000
36 -1.5535 1.00000
37 -1.3318 1.00000
38 -1.3178 1.00000
39 -1.2487 1.00000
40 -1.0423 1.00000
41 -1.0105 1.00000
42 -0.9296 1.00000
43 -0.8892 1.00000
44 -0.7309 1.00000
45 -0.7297 1.00000
46 -0.6721 1.00000
47 -0.5978 1.00000
48 -0.5925 1.00000
49 -0.5144 1.00000
50 -0.4770 1.00000
51 -0.4118 1.00000
52 -0.3473 1.00000
53 -0.2339 1.00000
54 -0.1797 1.00000
55 -0.1621 1.00000
56 -0.0819 1.00000
57 0.1850 1.00000
58 0.2792 1.00000
59 0.5378 1.00000
60 0.5453 1.00000
61 0.6373 1.00000
62 0.6664 1.00000
63 0.8588 1.00000
64 0.8605 1.00000
65 0.9056 1.00000
66 0.9519 1.00000
67 1.2480 1.00000
68 1.3867 1.00000
69 1.4448 1.00000
70 1.4917 1.00000
71 1.5588 1.00000
72 1.8101 1.00000
73 1.8533 1.00000
74 2.0161 1.00000
75 2.0190 1.00000
76 2.1390 1.00000
77 2.1857 1.00000
78 2.2790 1.00000
79 2.3543 1.00000
80 2.3729 1.00000
81 2.4459 1.00000
82 2.4951 1.00000
83 2.5147 1.00000
84 2.5329 1.00000
85 2.6314 1.00000
86 2.6542 1.00000
87 2.6919 1.00000
88 2.7043 1.00000
89 2.7256 1.00000
90 2.7506 1.00000
91 2.9119 1.00000
92 2.9666 1.00000
93 2.9925 1.00000
94 3.0242 1.00000
95 3.0845 1.00000
96 3.0971 1.00000
97 3.1284 1.00000
98 3.3039 1.00000
99 3.3307 1.00000
100 3.3805 1.00000
101 3.4027 1.00000
102 3.4791 1.00000
103 3.4884 1.00000
104 3.6651 1.00000
105 6.3705 0.00000
106 6.4469 0.00000
107 6.8254 0.00000
108 6.9142 0.00000
109 7.1185 0.00000
110 7.2366 0.00000
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112 7.4734 0.00000
113 7.5087 0.00000
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122 8.7645 0.00000
123 8.8455 0.00000
124 8.9088 0.00000
125 9.1343 0.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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pseudopotential strength for first ion, spin component: 2
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total augmentation occupancy for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 3.2633: real time 3.2638
FORLOC: cpu time 0.0135: real time 0.0135
FORNL : cpu time 12.9236: real time 12.9252
STRESS: cpu time 59.7598: real time 59.7712
FORCOR: cpu time 0.1274: real time 0.1287
FORHAR: cpu time 0.0253: real time 0.0270
MIXING: cpu time 0.0047: real time 0.0047
OFIELD: cpu time 0.0001: real time 0.0001
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
Edisp (eV) -6.13513
E6 (eV) : -2.6288
E8 (eV) : -3.5063
% E8 : 57.15
FORVDW: cpu time 0.5701: real time 0.5729
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 465.47165 465.47165 465.47165
Ewald -3006.96274 -2978.54599 -3507.75317 -0.00000 0.00000 0.00000
Hartree 1375.63440 1427.23948 1022.33660 -0.00000 -0.00000 -0.00000
E(xc) -1007.91857 -1006.58048 -1010.01253 -0.00000 -0.00000 -0.00000
Local -1518.82343 -1606.81149 -681.84050 0.00000 -0.00000 0.00000
n-local -9.11869 -15.20346 -6.72754 -0.01244 -0.00064 0.00366
augment -35.33974 -34.31897 -37.77928 0.00000 0.00000 0.00000
Kinetic 3741.58069 3753.27939 3760.52458 0.06759 0.00307 -0.01473
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -4.50181 -4.52401 -4.17376 0.00000 -0.00000 0.00000
-------------------------------------------------------------------------------------
Total 0.02175 0.00611 0.04604 0.00000 0.00000 0.00000
in kB 0.06855 0.01927 0.14509 0.00000 0.00000 0.00000
external pressure = 0.08 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 520.00
volume of cell : 508.39
direct lattice vectors reciprocal lattice vectors
5.515867063 0.000000000 0.000000000 0.181295160 0.000000000 0.000000000
0.000000000 5.520216471 0.000000000 0.000000000 0.181152316 0.000000000
0.000000000 0.000000000 16.696408805 0.000000000 0.000000000 0.059893119
length of vectors
5.515867063 5.520216471 16.696408805 0.181295160 0.181152316 0.059893119
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.283E+02 0.235E+02 -.314E+02 -.303E+02 -.256E+02 0.369E+02 0.201E+01 0.210E+01 -.536E+01 -.684E-04 -.300E-04 -.162E-03
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0.283E+02 0.235E+02 0.314E+02 -.303E+02 -.256E+02 -.369E+02 0.201E+01 0.210E+01 0.536E+01 -.684E-04 -.300E-04 0.162E-03
-.291E+02 0.247E+02 0.286E+02 0.312E+02 -.269E+02 -.339E+02 -.212E+01 0.215E+01 0.523E+01 0.103E-03 0.200E-04 -.471E-03
0.291E+02 0.247E+02 -.286E+02 -.312E+02 -.269E+02 0.339E+02 0.212E+01 0.215E+01 -.523E+01 -.103E-03 0.200E-04 0.471E-03
0.291E+02 0.247E+02 0.286E+02 -.312E+02 -.269E+02 -.339E+02 0.212E+01 0.215E+01 0.523E+01 -.103E-03 0.200E-04 -.471E-03
-.291E+02 0.247E+02 -.286E+02 0.312E+02 -.269E+02 0.339E+02 -.212E+01 0.215E+01 -.523E+01 0.103E-03 0.200E-04 0.471E-03
-.419E+01 0.114E+02 -.886E+00 0.403E+01 -.106E+02 0.934E+00 0.176E+00 -.819E+00 -.208E-01 0.122E-03 0.304E-03 -.291E-03
0.419E+01 0.114E+02 0.886E+00 -.403E+01 -.106E+02 -.934E+00 -.176E+00 -.819E+00 0.208E-01 -.122E-03 0.304E-03 0.291E-03
0.419E+01 0.114E+02 -.886E+00 -.403E+01 -.106E+02 0.934E+00 -.176E+00 -.819E+00 -.208E-01 -.122E-03 0.304E-03 -.291E-03
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0.379E+02 0.850E+00 0.553E+02 -.518E+02 0.422E+01 -.613E+02 0.138E+02 -.506E+01 0.599E+01 0.164E-03 -.135E-02 -.139E-02
0.379E+02 0.850E+00 -.553E+02 -.518E+02 0.422E+01 0.613E+02 0.138E+02 -.506E+01 -.599E+01 0.164E-03 -.135E-02 0.139E-02
-.379E+02 0.850E+00 0.553E+02 0.518E+02 0.422E+01 -.613E+02 -.138E+02 -.506E+01 0.599E+01 -.164E-03 -.135E-02 -.139E-02
0.731E+01 -.358E+02 0.532E+02 -.158E+02 0.473E+02 -.592E+02 0.844E+01 -.115E+02 0.599E+01 0.172E-02 -.383E-03 -.266E-02
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-.277E+01 0.130E+01 -.110E+03 0.369E+01 -.232E+01 0.126E+03 -.916E+00 0.101E+01 -.164E+02 0.138E-02 -.512E-03 -.339E-03
0.277E+01 0.130E+01 0.110E+03 -.369E+01 -.232E+01 -.126E+03 0.916E+00 0.101E+01 0.164E+02 -.138E-02 -.512E-03 0.339E-03
0.251E+00 -.354E+00 -.261E+02 0.352E+00 0.452E+01 0.304E+02 -.598E+00 -.416E+01 -.434E+01 0.934E-03 0.105E-02 0.918E-03
-.251E+00 -.354E+00 0.261E+02 -.352E+00 0.452E+01 -.304E+02 0.598E+00 -.416E+01 0.434E+01 -.934E-03 0.105E-02 -.918E-03
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0.251E+00 -.354E+00 0.261E+02 0.352E+00 0.452E+01 -.304E+02 -.598E+00 -.416E+01 0.434E+01 0.934E-03 0.105E-02 -.918E-03
-.236E+00 -.438E+00 -.271E+02 -.337E+00 0.452E+01 0.316E+02 0.566E+00 -.407E+01 -.448E+01 -.886E-03 0.134E-02 0.132E-02
0.236E+00 -.438E+00 0.271E+02 0.337E+00 0.452E+01 -.316E+02 -.566E+00 -.407E+01 0.448E+01 0.886E-03 0.134E-02 -.132E-02
0.236E+00 -.438E+00 -.271E+02 0.337E+00 0.452E+01 0.316E+02 -.566E+00 -.407E+01 -.448E+01 0.886E-03 0.134E-02 0.132E-02
-.236E+00 -.438E+00 0.271E+02 -.337E+00 0.452E+01 -.316E+02 0.566E+00 -.407E+01 0.448E+01 -.886E-03 0.134E-02 -.132E-02
-----------------------------------------------------------------------------------------------
0.340E-10 0.794E+02 0.957E-07 -.521E-13 -.275E-13 0.103E-12 -.377E-14 -.794E+02 0.444E-14 -.158E-11 0.110E-03 -.368E-11
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.13476 0.08517 1.27640 -0.003192 0.004495 -0.010881
5.38111 2.84528 15.42001 0.003192 0.004495 0.010881
2.62318 2.84528 1.27640 0.003192 0.004495 -0.010881
2.89269 0.08517 15.42001 -0.003192 0.004495 0.010881
5.37887 0.15917 7.07027 0.004901 0.007083 0.011236
0.13700 2.91928 9.62614 -0.004901 0.007083 -0.011236
2.89493 2.91928 7.07027 -0.004901 0.007083 0.011236
2.62094 0.15917 9.62614 0.004901 0.007083 -0.011236
2.73410 5.47512 4.17015 0.017190 -0.006394 0.028980
2.78177 2.71501 12.52626 -0.017190 -0.006394 -0.028980
0.02383 2.71501 4.17015 -0.017190 -0.006394 0.028980
5.49203 5.47512 12.52626 0.017190 -0.006394 -0.028980
5.06754 2.34979 5.95964 0.001834 -0.006423 -0.011863
0.44833 5.10989 10.73677 -0.001834 -0.006423 0.011863
3.20626 5.10989 5.95964 -0.001834 -0.006423 -0.011863
2.30960 2.34979 10.73677 0.001834 -0.006423 0.011863
1.50373 3.71366 4.51620 0.040539 0.011028 0.024134
4.01214 0.95355 12.18021 -0.040539 0.011028 -0.024134
1.25420 0.95355 4.51620 -0.040539 0.011028 0.024134
4.26166 3.71366 12.18021 0.040539 0.011028 -0.024134
4.34788 4.03751 3.82911 -0.022598 0.004937 -0.021072
1.16799 1.27740 12.86729 0.022598 0.004937 0.021072
3.92592 1.27740 3.82911 0.022598 0.004937 -0.021072
1.58994 4.03751 12.86729 -0.022598 0.004937 0.021072
5.10044 5.03106 14.31969 -0.006583 -0.016888 0.017211
0.41543 2.27095 2.37672 0.006583 -0.016888 -0.017211
3.17336 2.27095 14.31969 0.006583 -0.016888 0.017211
2.34250 5.03106 2.37672 -0.006583 -0.016888 -0.017211
4.08543 4.07767 0.03356 0.003525 0.001086 -0.010957
1.43043 1.31757 16.66285 -0.003525 0.001086 0.010957
4.18837 1.31757 0.03356 -0.003525 0.001086 -0.010957
1.32750 4.07767 16.66285 0.003525 0.001086 0.010957
4.18944 4.15412 8.37982 -0.004905 0.001074 -0.005337
1.32642 1.39401 8.31659 0.004905 0.001074 0.005337
4.08436 1.39401 8.37982 0.004905 0.001074 -0.005337
1.43151 4.15412 8.31659 -0.004905 0.001074 0.005337
-----------------------------------------------------------------------------------
total drift: 0.000000 -0.000692 0.000000
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -269.3569377815 eV
energy without entropy= -269.3569377815 energy(sigma->0) = -269.35693778
d Force = 0.3562679E-03[ 0.286E-03, 0.426E-03] d Energy = 0.3775409E-03-0.213E-04
d Force = 0.5209048E+00[ 0.521E+00, 0.521E+00] d Ewald =-0.2652394E-01 0.547E+00
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 1.1059: real time 1.1060
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000378 1 .order -0.000376 -0.000466 -0.000286
(g-gl).g = 0.264E-02 g.g = 0.261E-02 gl.gl = 0.130E-02
g(Force) = 0.250E-02 g(Stress)= 0.111E-03 ortho =-0.565E-04
gamma = 2.02877
trial = 0.18675
opt step = 0.48459 (harmonic = 0.48459) maximal distance =0.00269538
next E = -269.357165 (d E = -0.00060)
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.0179: real time 0.0202
FEWALD: cpu time 0.0010: real time 0.0021
GENKIN: cpu time 0.0986: real time 0.0986
ORTHCH: cpu time 4.7145: real time 4.7152
LOOP+: cpu time 299.4911: real time 299.9551
--------------------------------------- Iteration 21( 1) ---------------------------------------
POTLOK: cpu time 0.1376: real time 0.1450
SETDIJ: cpu time 0.9611: real time 0.9615
EDDAV: cpu time 52.3483: real time 52.3611
CHARGE: cpu time 3.2638: real time 3.2660
MIXING: cpu time 0.0055: real time 0.0055
--------------------------------------------
LOOP: cpu time 56.7163: real time 56.7392
eigenvalue-minimisations : 10368
total energy-change (2. order) :-0.1369493E-02 (-0.2990514E-01)
number of electron 208.0000000 magnetization -0.0000000
augmentation part 4.8642945 magnetization -0.0000000
free energy = -0.263223180942E+03 energy without entropy= -0.263223180942E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 2) ---------------------------------------
POTLOK: cpu time 0.1424: real time 0.1479
SETDIJ: cpu time 0.9734: real time 0.9735
EDDIAG: cpu time 6.0677: real time 6.0703
RMM-DIIS: cpu time 36.0178: real time 36.0268
ORTHCH: cpu time 0.4684: real time 0.4685
CHARGE: cpu time 3.2651: real time 3.2665
MIXING: cpu time 0.0065: real time 0.0065
--------------------------------------------
LOOP: cpu time 46.9413: real time 46.9599
eigenvalue-minimisations : 10368
total energy-change (2. order) :-0.4053861E-03 (-0.6515406E-03)
number of electron 208.0000000 magnetization -0.0000000
augmentation part 4.8589219 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8583
0.8583
free energy = -0.263223586328E+03 energy without entropy= -0.263223586328E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 3) ---------------------------------------
POTLOK: cpu time 0.1383: real time 0.1432
SETDIJ: cpu time 0.9622: real time 0.9627
EDDIAG: cpu time 6.0678: real time 6.0742
RMM-DIIS: cpu time 36.5546: real time 36.5696
ORTHCH: cpu time 0.4694: real time 0.4694
CHARGE: cpu time 3.2649: real time 3.2661
MIXING: cpu time 0.0053: real time 0.0053
--------------------------------------------
LOOP: cpu time 47.4625: real time 47.4905
eigenvalue-minimisations : 10304
total energy-change (2. order) : 0.7233770E-04 (-0.1431771E-04)
number of electron 208.0000000 magnetization 0.0000000
augmentation part 4.8590400 magnetization -0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4074
0.8891 1.9257
free energy = -0.263223513990E+03 energy without entropy= -0.263223513990E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 4) ---------------------------------------
POTLOK: cpu time 0.1429: real time 0.1504
SETDIJ: cpu time 0.9581: real time 0.9588
EDDIAG: cpu time 6.0319: real time 6.0342
RMM-DIIS: cpu time 35.1334: real time 35.1382
ORTHCH: cpu time 0.4678: real time 0.4679
CHARGE: cpu time 3.2635: real time 3.2655
MIXING: cpu time 0.0059: real time 0.0059
--------------------------------------------
LOOP: cpu time 46.0034: real time 46.0209
eigenvalue-minimisations : 9980
total energy-change (2. order) : 0.3059642E-04 (-0.7366756E-05)
number of electron 208.0000000 magnetization -0.0000000
augmentation part 4.8592046 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3334
2.3062 0.9701 0.7240
free energy = -0.263223483394E+03 energy without entropy= -0.263223483394E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 5) ---------------------------------------
POTLOK: cpu time 0.1578: real time 0.1602
SETDIJ: cpu time 0.9615: real time 0.9617
EDDIAG: cpu time 6.0206: real time 6.0246
RMM-DIIS: cpu time 24.9454: real time 24.9487
ORTHCH: cpu time 0.4699: real time 0.4700
--------------------------------------------
LOOP: cpu time 32.5564: real time 32.5665
eigenvalue-minimisations : 6476
total energy-change (2. order) : 0.1930284E-05 (-0.8318608E-06)
number of electron 208.0000000 magnetization -0.0000000
augmentation part 4.8592046 magnetization 0.0000000
free energy = -0.263223481463E+03 energy without entropy= -0.263223481463E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.4024 1.1823 0.7215
(the norm of the test charge is 1.0000)
1 -62.3862 2 -62.3862 3 -62.3862 4 -62.3862 5 -62.3562
6 -62.3562 7 -62.3562 8 -62.3562 9 -42.6702 10 -42.6702
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21 -70.7476 22 -70.7476 23 -70.7476 24 -70.7476 25 -70.0291
26 -70.0291 27 -70.0291 28 -70.0291 29 -70.0834 30 -70.0834
31 -70.0834 32 -70.0834 33 -70.0486 34 -70.0486 35 -70.0486
36 -70.0486
E-fermi : 4.1015 XC(G=0): -10.5992 alpha+bet :-10.9146
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
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k-point 2 : 0.2000 0.0000 0.0000
band No. band energies occupation
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k-point 3 : 0.4000 0.0000 0.0000
band No. band energies occupation
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3 -14.0086 1.00000
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k-point 4 : 0.0000 0.2000 0.0000
band No. band energies occupation
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k-point 5 : 0.2000 0.2000 0.0000
band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
47.138 53.801 0.051 -0.118 0.044 0.043 -0.098 0.036
53.801 61.423 0.058 -0.134 0.050 0.048 -0.111 0.041
0.051 0.058 9.947 0.001 0.001 8.446 0.000 0.001
-0.118 -0.134 0.001 9.954 -0.001 0.000 8.453 -0.001
0.044 0.050 0.001 -0.001 9.950 0.001 -0.001 8.449
0.043 0.048 8.446 0.000 0.001 7.246 0.000 0.001
-0.098 -0.111 0.000 8.453 -0.001 0.000 7.251 -0.001
0.036 0.041 0.001 -0.001 8.449 0.001 -0.001 7.248
0.002 0.003 0.006 -0.000 0.009 0.005 -0.000 0.008
0.002 0.003 -0.015 0.006 -0.000 -0.012 0.005 -0.000
0.006 0.007 -0.004 -0.022 -0.004 -0.004 -0.018 -0.003
-0.001 -0.001 -0.000 0.005 -0.014 -0.000 0.004 -0.011
0.003 0.003 -0.005 0.000 0.005 -0.004 0.000 0.004
pseudopotential strength for first ion, spin component: 2
47.138 53.801 0.051 -0.118 0.044 0.043 -0.098 0.036
53.801 61.423 0.058 -0.134 0.050 0.048 -0.111 0.041
0.051 0.058 9.947 0.001 0.001 8.446 0.000 0.001
-0.118 -0.134 0.001 9.954 -0.001 0.000 8.453 -0.001
0.044 0.050 0.001 -0.001 9.950 0.001 -0.001 8.449
0.043 0.048 8.446 0.000 0.001 7.246 0.000 0.001
-0.098 -0.111 0.000 8.453 -0.001 0.000 7.251 -0.001
0.036 0.041 0.001 -0.001 8.449 0.001 -0.001 7.248
0.002 0.003 0.006 -0.000 0.009 0.005 -0.000 0.008
0.002 0.003 -0.015 0.006 -0.000 -0.012 0.005 -0.000
0.006 0.007 -0.004 -0.022 -0.004 -0.004 -0.018 -0.003
-0.001 -0.001 -0.000 0.005 -0.014 -0.000 0.004 -0.011
0.003 0.003 -0.005 0.000 0.005 -0.004 0.000 0.004
total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 3.2654: real time 3.2658
FORLOC: cpu time 0.0142: real time 0.0142
FORNL : cpu time 12.8619: real time 12.8635
STRESS: cpu time 59.4859: real time 59.4939
FORCOR: cpu time 0.1279: real time 0.1300
FORHAR: cpu time 0.0250: real time 0.0269
MIXING: cpu time 0.0057: real time 0.0057
OFIELD: cpu time 0.0001: real time 0.0001
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
Edisp (eV) -6.13367
E6 (eV) : -2.6282
E8 (eV) : -3.5055
% E8 : 57.15
FORVDW: cpu time 0.5718: real time 0.5735
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 465.32340 465.32340 465.32340
Ewald -3007.33208 -2979.45345 -3506.43303 -0.00000 -0.00000 0.00000
Hartree 1374.91490 1426.35961 1023.37633 -0.00000 -0.00000 -0.00000
E(xc) -1007.86014 -1006.52768 -1009.95672 -0.00000 -0.00000 -0.00000
Local -1517.58545 -1604.91408 -684.04456 0.00000 -0.00000 0.00000
n-local -9.21123 -15.29239 -6.85910 -0.01379 -0.00062 0.00362
augment -35.36288 -34.34405 -37.78701 0.00000 0.00000 0.00000
Kinetic 3741.34019 3753.17359 3760.45517 0.06524 0.00303 -0.01478
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -4.49943 -4.52332 -4.17581 0.00000 -0.00000 -0.00000
-------------------------------------------------------------------------------------
Total -0.27272 -0.19838 -0.10133 0.00000 0.00000 0.00000
in kB -0.85919 -0.62501 -0.31924 0.00000 0.00000 0.00000
external pressure = -0.60 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 520.00
volume of cell : 508.55
direct lattice vectors reciprocal lattice vectors
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length of vectors
5.517401875 5.521313468 16.693764754 0.181244728 0.181116324 0.059902605
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.238E-10 0.796E+02 0.107E-06 0.322E-14 0.213E-13 0.423E-12 0.222E-15 -.796E+02 -.355E-14 0.156E-11 -.491E-03 -.761E-11
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.13419 0.08570 1.27577 0.004121 0.005862 -0.008405
5.38321 2.84635 15.41800 -0.004121 0.005862 0.008405
2.62451 2.84635 1.27577 -0.004121 0.005862 -0.008405
2.89289 0.08570 15.41800 0.004121 0.005862 0.008405
5.38104 0.15972 7.06978 0.001403 0.008087 0.005231
0.13636 2.92038 9.62398 -0.001403 0.008087 -0.005231
2.89506 2.92038 7.06978 -0.001403 0.008087 0.005231
2.62234 0.15972 9.62398 0.001403 0.008087 -0.005231
2.73536 5.47587 4.17033 -0.019077 0.000595 -0.018077
2.78204 2.71521 12.52344 0.019077 0.000595 0.018077
0.02334 2.71521 4.17033 0.019077 0.000595 -0.018077
5.49406 5.47587 12.52344 -0.019077 0.000595 0.018077
5.06775 2.34974 5.95871 -0.000855 -0.008258 -0.002101
0.44965 5.11040 10.73505 0.000855 -0.008258 0.002101
3.20835 5.11040 5.95871 0.000855 -0.008258 -0.002101
2.30905 2.34974 10.73505 -0.000855 -0.008258 0.002101
1.50419 3.71358 4.51714 0.022879 0.001856 0.022838
4.01322 0.95293 12.17662 -0.022879 0.001856 -0.022838
1.25451 0.95293 4.51714 -0.022879 0.001856 0.022838
4.26289 3.71358 12.17662 0.022879 0.001856 -0.022838
4.34987 4.03812 3.82742 -0.025463 0.004413 -0.013611
1.16753 1.27746 12.86634 0.025463 0.004413 0.013611
3.92623 1.27746 3.82742 0.025463 0.004413 -0.013611
1.59117 4.03812 12.86634 -0.025463 0.004413 0.013611
5.10072 5.03124 14.31751 0.003396 -0.010854 -0.014976
0.41668 2.27058 2.37625 -0.003396 -0.010854 0.014976
3.17538 2.27058 14.31751 -0.003396 -0.010854 -0.014976
2.34202 5.03124 2.37625 0.003396 -0.010854 0.014976
4.08732 4.07919 0.03429 0.002642 -0.000861 -0.013072
1.43008 1.31853 16.65947 -0.002642 -0.000861 0.013072
4.18878 1.31853 0.03429 -0.002642 -0.000861 -0.013072
1.32862 4.07919 16.65947 0.002642 -0.000861 0.013072
4.18990 4.15588 8.37930 -0.004495 -0.000841 -0.006335
1.32751 1.39523 8.31446 0.004495 -0.000841 0.006335
4.08621 1.39523 8.37930 0.004495 -0.000841 -0.006335
1.43120 4.15588 8.31446 -0.004495 -0.000841 0.006335
-----------------------------------------------------------------------------------
total drift: 0.000000 0.000599 0.000000
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -269.3571553311 eV
energy without entropy= -269.3571553311 energy(sigma->0) = -269.35715533
d Force = 0.2619708E-03[ 0.672E-04, 0.457E-03] d Energy = 0.2175495E-03 0.444E-04
d Force = 0.8297040E+00[ 0.829E+00, 0.830E+00] d Ewald =-0.4338662E-01 0.873E+00
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 1.1028: real time 1.1030
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.0177: real time 0.0203
FEWALD: cpu time 0.0010: real time 0.0019
GENKIN: cpu time 0.0982: real time 0.0982
ORTHCH: cpu time 4.6864: real time 4.6871
LOOP+: cpu time 313.4589: real time 313.5834
--------------------------------------- Iteration 22( 1) ---------------------------------------
POTLOK: cpu time 0.1399: real time 0.1482
SETDIJ: cpu time 0.9626: real time 0.9634
EDDAV: cpu time 52.3916: real time 52.4131
CHARGE: cpu time 3.2671: real time 3.2692
MIXING: cpu time 0.0054: real time 0.0054
--------------------------------------------
LOOP: cpu time 56.7667: real time 56.7994
eigenvalue-minimisations : 10368
total energy-change (2. order) : 0.3346435E-03 (-0.3000017E-02)
number of electron 208.0000000 magnetization -0.0000000
augmentation part 4.8572814 magnetization 0.0000000
free energy = -0.263223148750E+03 energy without entropy= -0.263223148750E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 22( 2) ---------------------------------------
POTLOK: cpu time 0.1959: real time 0.2013
SETDIJ: cpu time 0.9701: real time 0.9768
EDDIAG: cpu time 6.0185: real time 6.0226
RMM-DIIS: cpu time 35.2776: real time 35.2824
ORTHCH: cpu time 0.4652: real time 0.4653
CHARGE: cpu time 3.2424: real time 3.2449
MIXING: cpu time 0.0058: real time 0.0058
--------------------------------------------
LOOP: cpu time 46.1756: real time 46.1991
eigenvalue-minimisations : 10368
total energy-change (2. order) :-0.4136044E-04 (-0.6540145E-04)
number of electron 208.0000000 magnetization -0.0000000
augmentation part 4.8597346 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8901
0.8901
free energy = -0.263223190111E+03 energy without entropy= -0.263223190111E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 22( 3) ---------------------------------------
POTLOK: cpu time 0.1575: real time 0.1604
SETDIJ: cpu time 0.9635: real time 0.9636
EDDIAG: cpu time 6.0262: real time 6.0338
RMM-DIIS: cpu time 24.7512: real time 24.7545
ORTHCH: cpu time 0.4763: real time 0.4764
--------------------------------------------
LOOP: cpu time 32.3768: real time 32.3909
eigenvalue-minimisations : 6370
total energy-change (2. order) : 0.6117425E-05 (-0.1144826E-05)
number of electron 208.0000000 magnetization -0.0000000
augmentation part 4.8597346 magnetization 0.0000000
free energy = -0.263223183993E+03 energy without entropy= -0.263223183993E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.4024 1.1823 0.7215
(the norm of the test charge is 1.0000)
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6 -62.3535 7 -62.3535 8 -62.3535 9 -42.6691 10 -42.6691
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16 -70.0623 17 -70.6883 18 -70.6883 19 -70.6883 20 -70.6883
21 -70.7453 22 -70.7453 23 -70.7453 24 -70.7453 25 -70.0289
26 -70.0289 27 -70.0289 28 -70.0289 29 -70.0839 30 -70.0839
31 -70.0839 32 -70.0839 33 -70.0473 34 -70.0473 35 -70.0473
36 -70.0473
E-fermi : 4.1025 XC(G=0): -10.5997 alpha+bet :-10.9158
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -14.4886 1.00000
3 -14.3592 1.00000
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soft charge-density along one line, spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 3.2287: real time 3.2293
FORLOC: cpu time 0.0125: real time 0.0125
FORNL : cpu time 12.8661: real time 12.8686
STRESS: cpu time 58.1367: real time 58.1462
FORCOR: cpu time 0.1276: real time 0.1289
FORHAR: cpu time 0.0252: real time 0.0271
MIXING: cpu time 0.0047: real time 0.0047
OFIELD: cpu time 0.0001: real time 0.0001
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
Edisp (eV) -6.13415
E6 (eV) : -2.6286
E8 (eV) : -3.5056
% E8 : 57.15
FORVDW: cpu time 0.5708: real time 0.5729
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
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Alpha Z 465.37460 465.37460 465.37460
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Total -0.25651 -0.16688 -0.06863 0.00000 0.00000 0.00000
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external pressure = -0.52 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
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energy-cutoff : 520.00
volume of cell : 508.49
direct lattice vectors reciprocal lattice vectors
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.690E+01 -.534E+01 -.112E+03 -.858E+01 0.484E+01 0.129E+03 0.168E+01 0.483E+00 -.163E+02 0.723E-02 0.516E-02 0.169E-02
-.690E+01 -.534E+01 0.112E+03 0.858E+01 0.484E+01 -.129E+03 -.168E+01 0.483E+00 0.163E+02 -.723E-02 0.516E-02 -.169E-02
-.690E+01 -.534E+01 -.112E+03 0.858E+01 0.484E+01 0.129E+03 -.168E+01 0.483E+00 -.163E+02 -.723E-02 0.516E-02 0.169E-02
0.690E+01 -.534E+01 0.112E+03 -.858E+01 0.484E+01 -.129E+03 0.168E+01 0.483E+00 0.163E+02 0.723E-02 0.516E-02 -.169E-02
-.379E+02 0.888E+00 -.551E+02 0.517E+02 0.416E+01 0.611E+02 -.138E+02 -.505E+01 -.598E+01 -.862E-02 0.339E-02 -.191E-01
0.379E+02 0.888E+00 0.551E+02 -.517E+02 0.416E+01 -.611E+02 0.138E+02 -.505E+01 0.598E+01 0.862E-02 0.339E-02 0.191E-01
0.379E+02 0.888E+00 -.551E+02 -.517E+02 0.416E+01 0.611E+02 0.138E+02 -.505E+01 -.598E+01 0.862E-02 0.339E-02 -.191E-01
-.379E+02 0.888E+00 0.551E+02 0.517E+02 0.416E+01 -.611E+02 -.138E+02 -.505E+01 0.598E+01 -.862E-02 0.339E-02 0.191E-01
0.727E+01 -.359E+02 0.535E+02 -.157E+02 0.473E+02 -.595E+02 0.843E+01 -.115E+02 0.605E+01 0.448E-02 -.121E-02 0.554E-02
-.727E+01 -.359E+02 -.535E+02 0.157E+02 0.473E+02 0.595E+02 -.843E+01 -.115E+02 -.605E+01 -.448E-02 -.121E-02 -.554E-02
-.727E+01 -.359E+02 0.535E+02 0.157E+02 0.473E+02 -.595E+02 -.843E+01 -.115E+02 0.605E+01 -.448E-02 -.121E-02 0.554E-02
0.727E+01 -.359E+02 -.535E+02 -.157E+02 0.473E+02 0.595E+02 0.843E+01 -.115E+02 -.605E+01 0.448E-02 -.121E-02 -.554E-02
0.295E+01 0.126E+01 -.110E+03 -.390E+01 -.228E+01 0.126E+03 0.954E+00 0.996E+00 -.163E+02 0.364E-02 0.710E-02 0.976E-02
-.295E+01 0.126E+01 0.110E+03 0.390E+01 -.228E+01 -.126E+03 -.954E+00 0.996E+00 0.163E+02 -.364E-02 0.710E-02 -.976E-02
-.295E+01 0.126E+01 -.110E+03 0.390E+01 -.228E+01 0.126E+03 -.954E+00 0.996E+00 -.163E+02 -.364E-02 0.710E-02 0.976E-02
0.295E+01 0.126E+01 0.110E+03 -.390E+01 -.228E+01 -.126E+03 0.954E+00 0.996E+00 0.163E+02 0.364E-02 0.710E-02 -.976E-02
0.255E+00 -.340E+00 -.260E+02 0.345E+00 0.452E+01 0.303E+02 -.590E+00 -.417E+01 -.431E+01 -.457E-02 -.368E-02 -.709E-03
-.255E+00 -.340E+00 0.260E+02 -.345E+00 0.452E+01 -.303E+02 0.590E+00 -.417E+01 0.431E+01 0.457E-02 -.368E-02 0.709E-03
-.255E+00 -.340E+00 -.260E+02 -.345E+00 0.452E+01 0.303E+02 0.590E+00 -.417E+01 -.431E+01 0.457E-02 -.368E-02 -.709E-03
0.255E+00 -.340E+00 0.260E+02 0.345E+00 0.452E+01 -.303E+02 -.590E+00 -.417E+01 0.431E+01 -.457E-02 -.368E-02 0.709E-03
-.230E+00 -.420E+00 -.271E+02 -.344E+00 0.451E+01 0.315E+02 0.562E+00 -.408E+01 -.444E+01 0.470E-02 -.494E-02 -.247E-02
0.230E+00 -.420E+00 0.271E+02 0.344E+00 0.451E+01 -.315E+02 -.562E+00 -.408E+01 0.444E+01 -.470E-02 -.494E-02 0.247E-02
0.230E+00 -.420E+00 -.271E+02 0.344E+00 0.451E+01 0.315E+02 -.562E+00 -.408E+01 -.444E+01 -.470E-02 -.494E-02 -.247E-02
-.230E+00 -.420E+00 0.271E+02 -.344E+00 0.451E+01 -.315E+02 0.562E+00 -.408E+01 0.444E+01 0.470E-02 -.494E-02 0.247E-02
-----------------------------------------------------------------------------------------------
0.280E-10 0.795E+02 0.113E-06 0.220E-13 -.799E-13 0.568E-13 -.178E-14 -.795E+02 -.178E-14 -.204E-11 0.305E-01 -.299E-11
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.13409 0.08589 1.27547 0.003028 0.004336 -0.003303
5.38320 2.84650 15.41708 -0.003028 0.004336 0.003303
2.62455 2.84650 1.27547 -0.003028 0.004336 -0.003303
2.89273 0.08589 15.41708 0.003028 0.004336 0.003303
5.38111 0.15994 7.06949 0.001327 0.006878 0.000581
0.13618 2.92055 9.62306 -0.001327 0.006878 -0.000581
2.89482 2.92055 7.06949 -0.001327 0.006878 0.000581
2.62247 0.15994 9.62306 0.001327 0.006878 -0.000581
2.73520 5.47570 4.17002 -0.015379 0.005229 -0.012713
2.78208 2.71509 12.52253 0.015379 0.005229 0.012713
0.02344 2.71509 4.17002 0.015379 0.005229 -0.012713
5.49384 5.47570 12.52253 -0.015379 0.005229 0.012713
5.06733 2.34948 5.95826 -0.000456 -0.006294 -0.003653
0.44995 5.11009 10.73429 0.000456 -0.006294 0.003653
3.20859 5.11009 5.95826 0.000456 -0.006294 -0.003653
2.30869 2.34948 10.73429 -0.000456 -0.006294 0.003653
1.50444 3.71335 4.51750 0.018820 0.000151 0.020481
4.01285 0.95273 12.17505 -0.018820 0.000151 -0.020481
1.25421 0.95273 4.51750 -0.018820 0.000151 0.020481
4.26308 3.71335 12.17505 0.018820 0.000151 -0.020481
4.34967 4.03806 3.82671 -0.019637 -0.000034 -0.012218
1.16761 1.27745 12.86584 0.019637 -0.000034 0.012218
3.92626 1.27745 3.82671 0.019637 -0.000034 -0.012218
1.59103 4.03806 12.86584 -0.019637 -0.000034 0.012218
5.10037 5.03082 14.31632 0.001970 -0.009699 -0.012695
0.41692 2.27021 2.37624 -0.001970 -0.009699 0.012695
3.17556 2.27021 14.31632 -0.001970 -0.009699 -0.012695
2.34173 5.03082 2.37624 0.001970 -0.009699 0.012695
4.08746 4.07929 0.03432 0.001883 -0.000254 -0.011909
1.42983 1.31868 16.65823 -0.001883 -0.000254 0.011909
4.18847 1.31868 0.03432 -0.001883 -0.000254 -0.011909
1.32881 4.07929 16.65823 0.001883 -0.000254 0.011909
4.18958 4.15604 8.37882 -0.004069 -0.000314 -0.005613
1.32771 1.39543 8.31373 0.004069 -0.000314 0.005613
4.08635 1.39543 8.37882 0.004069 -0.000314 -0.005613
1.43094 4.15604 8.31373 -0.004069 -0.000314 0.005613
-----------------------------------------------------------------------------------
total drift: 0.000000 0.000380 0.000000
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -269.3573348424 eV
energy without entropy= -269.3573348424 energy(sigma->0) = -269.35733484
d Force = 0.1661119E-03[ 0.150E-03, 0.182E-03] d Energy = 0.1795114E-03-0.134E-04
d Force = 0.2150127E+00[ 0.215E+00, 0.215E+00] d Ewald = 0.5817192E+00-0.367E+00
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 1.1013: real time 1.1014
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000180 1 .order -0.000181 -0.000198 -0.000163
(g-gl).g = 0.781E-03 g.g = 0.837E-03 gl.gl = 0.261E-02
g(Force) = 0.671E-03 g(Stress)= 0.166E-03 ortho =-0.108E-03
gamma = 0.29945
trial = 0.24632
opt step = 0.98528 (harmonic = 1.40541) maximal distance =0.00272665
next E = -269.357721 (d E = -0.00057)
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.0173: real time 0.0202
FEWALD: cpu time 0.0010: real time 0.0019
GENKIN: cpu time 0.0992: real time 0.0992
ORTHCH: cpu time 4.7181: real time 4.7211
LOOP+: cpu time 217.7376: real time 217.8405
--------------------------------------- Iteration 23( 1) ---------------------------------------
POTLOK: cpu time 0.1692: real time 0.1764
SETDIJ: cpu time 0.9607: real time 0.9610
EDDAV: cpu time 52.0969: real time 52.1282
CHARGE: cpu time 3.2502: real time 3.2534
MIXING: cpu time 0.0051: real time 0.0051
--------------------------------------------
LOOP: cpu time 56.4821: real time 56.5241
eigenvalue-minimisations : 10368
total energy-change (2. order) : 0.1430717E-02 (-0.2686723E-01)
number of electron 208.0000000 magnetization -0.0000000
augmentation part 4.8525133 magnetization -0.0000000
free energy = -0.263221759394E+03 energy without entropy= -0.263221759394E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 23( 2) ---------------------------------------
POTLOK: cpu time 0.1515: real time 0.1980
SETDIJ: cpu time 0.6878: real time 0.9748
EDDIAG: cpu time 6.6353: real time 6.8839
RMM-DIIS: cpu time 35.6028: real time 35.6074
ORTHCH: cpu time 0.4654: real time 0.4655
CHARGE: cpu time 3.2539: real time 3.2559
MIXING: cpu time 0.0060: real time 0.0060
--------------------------------------------
LOOP: cpu time 46.8027: real time 47.3916
eigenvalue-minimisations : 10368
total energy-change (2. order) :-0.3395891E-03 (-0.5760939E-03)
number of electron 208.0000000 magnetization 0.0000000
augmentation part 4.8597499 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8944
0.8944
free energy = -0.263222098983E+03 energy without entropy= -0.263222098983E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 23( 3) ---------------------------------------
POTLOK: cpu time 0.1386: real time 0.1424
SETDIJ: cpu time 0.9628: real time 0.9630
EDDIAG: cpu time 5.9642: real time 5.9766
RMM-DIIS: cpu time 35.3375: real time 35.3418
ORTHCH: cpu time 0.4631: real time 0.4632
CHARGE: cpu time 3.2605: real time 3.2634
MIXING: cpu time 0.0062: real time 0.0062
--------------------------------------------
LOOP: cpu time 46.1329: real time 46.1565
eigenvalue-minimisations : 10100
total energy-change (2. order) : 0.5834355E-04 (-0.1220757E-04)
number of electron 208.0000000 magnetization 0.0000000
augmentation part 4.8591521 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9628
0.9628 0.9628
free energy = -0.263222040639E+03 energy without entropy= -0.263222040639E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 23( 4) ---------------------------------------
POTLOK: cpu time 0.1391: real time 0.1454
SETDIJ: cpu time 0.9633: real time 0.9634
EDDIAG: cpu time 5.9806: real time 5.9826
RMM-DIIS: cpu time 27.3905: real time 27.3939
ORTHCH: cpu time 0.4776: real time 0.4777
CHARGE: cpu time 3.2709: real time 3.2734
MIXING: cpu time 0.0057: real time 0.0057
--------------------------------------------
LOOP: cpu time 38.2277: real time 38.2420
eigenvalue-minimisations : 7054
total energy-change (2. order) : 0.1478964E-04 (-0.2295339E-05)
number of electron 208.0000000 magnetization -0.0000000
augmentation part 4.8592816 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4503
2.0928 1.3817 0.8764
free energy = -0.263222025850E+03 energy without entropy= -0.263222025850E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 23( 5) ---------------------------------------
POTLOK: cpu time 0.1377: real time 0.1416
SETDIJ: cpu time 0.9629: real time 0.9631
EDDIAG: cpu time 6.0119: real time 6.0147
RMM-DIIS: cpu time 25.4494: real time 25.4524
ORTHCH: cpu time 0.4670: real time 0.4671
--------------------------------------------
LOOP: cpu time 33.0310: real time 33.0411
eigenvalue-minimisations : 6534
total energy-change (2. order) : 0.3197922E-05 (-0.1341620E-05)
number of electron 208.0000000 magnetization -0.0000000
augmentation part 4.8592816 magnetization 0.0000000
free energy = -0.263222022652E+03 energy without entropy= -0.263222022652E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.4024 1.1823 0.7215
(the norm of the test charge is 1.0000)
1 -62.3839 2 -62.3839 3 -62.3839 4 -62.3839 5 -62.3464
6 -62.3464 7 -62.3464 8 -62.3464 9 -42.6662 10 -42.6662
11 -42.6662 12 -42.6662 13 -70.0575 14 -70.0575 15 -70.0575
16 -70.0575 17 -70.6828 18 -70.6828 19 -70.6828 20 -70.6828
21 -70.7383 22 -70.7383 23 -70.7383 24 -70.7383 25 -70.0294
26 -70.0294 27 -70.0294 28 -70.0294 29 -70.0864 30 -70.0864
31 -70.0864 32 -70.0864 33 -70.0437 34 -70.0437 35 -70.0437
36 -70.0437
E-fermi : 4.1054 XC(G=0): -10.6014 alpha+bet :-10.9194
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -14.6198 1.00000
2 -14.4915 1.00000
3 -14.3538 1.00000
4 -14.2145 1.00000
5 -13.6654 1.00000
6 -13.6652 1.00000
7 -13.3118 1.00000
8 -13.2984 1.00000
9 -13.2214 1.00000
10 -13.0771 1.00000
11 -13.0704 1.00000
12 -13.0594 1.00000
13 -13.0464 1.00000
14 -13.0168 1.00000
15 -12.9621 1.00000
16 -12.9228 1.00000
17 -12.8224 1.00000
18 -12.8190 1.00000
19 -12.5748 1.00000
20 -12.5238 1.00000
21 -12.4038 1.00000
22 -12.3226 1.00000
23 -12.1734 1.00000
24 -12.1332 1.00000
25 -5.9737 1.00000
26 -5.9361 1.00000
27 -5.8502 1.00000
28 -5.8234 1.00000
29 -5.7345 1.00000
30 -5.5777 1.00000
31 -3.5473 1.00000
32 -3.3152 1.00000
33 -2.4758 1.00000
34 -2.4684 1.00000
35 -2.4536 1.00000
36 -2.4517 1.00000
37 -1.5894 1.00000
38 -1.5722 1.00000
39 -1.3896 1.00000
40 -1.2341 1.00000
41 -1.1732 1.00000
42 -1.1713 1.00000
43 -0.9736 1.00000
44 -0.7274 1.00000
45 -0.5781 1.00000
46 -0.4615 1.00000
47 -0.4405 1.00000
48 -0.3656 1.00000
49 -0.3537 1.00000
50 -0.1864 1.00000
51 -0.0223 1.00000
52 0.0898 1.00000
53 0.2527 1.00000
54 0.4240 1.00000
55 0.4652 1.00000
56 0.5507 1.00000
57 0.6656 1.00000
58 0.6700 1.00000
59 0.6799 1.00000
60 0.7212 1.00000
61 0.7732 1.00000
62 0.8463 1.00000
63 0.8960 1.00000
64 0.9088 1.00000
65 0.9672 1.00000
66 1.2411 1.00000
67 1.3397 1.00000
68 1.3459 1.00000
69 1.4633 1.00000
70 1.4929 1.00000
71 1.4998 1.00000
72 1.6292 1.00000
73 1.6727 1.00000
74 1.8421 1.00000
75 1.8527 1.00000
76 1.9632 1.00000
77 2.1194 1.00000
78 2.2235 1.00000
79 2.2355 1.00000
80 2.3893 1.00000
81 2.4138 1.00000
82 2.4816 1.00000
83 2.5200 1.00000
84 2.5590 1.00000
85 2.6204 1.00000
86 2.6896 1.00000
87 2.7175 1.00000
88 2.8352 1.00000
89 2.8377 1.00000
90 2.8592 1.00000
91 2.9063 1.00000
92 3.0575 1.00000
93 3.1126 1.00000
94 3.1293 1.00000
95 3.1941 1.00000
96 3.2619 1.00000
97 3.2686 1.00000
98 3.3065 1.00000
99 3.3446 1.00000
100 3.3850 1.00000
101 3.3919 1.00000
102 3.4581 1.00000
103 3.6491 1.00000
104 3.8782 1.00000
105 5.8550 0.00000
106 5.8789 0.00000
107 6.7214 0.00000
108 6.9330 0.00000
109 6.9340 0.00000
110 7.0122 0.00000
111 7.2393 0.00000
112 7.2486 0.00000
113 7.4498 0.00000
114 7.4945 0.00000
115 7.5498 0.00000
116 7.6329 0.00000
117 7.7900 0.00000
118 7.8261 0.00000
119 7.9353 0.00000
120 8.2096 0.00000
121 8.2304 0.00000
122 8.4777 0.00000
123 8.4794 0.00000
124 8.7545 0.00000
125 9.0943 0.00000
126 9.1740 0.00000
127 9.2451 0.00000
128 9.3896 0.00000
129 9.4082 0.00000
130 9.6190 0.00000
131 9.9432 0.00000
132 10.2783 0.00000
133 10.4809 0.00000
134 10.5041 0.00000
135 10.5076 0.00000
136 10.5228 0.00000
137 10.5705 0.00000
138 10.6244 0.00000
139 10.7830 0.00000
140 10.9499 0.00000
141 11.0268 0.00000
142 11.0883 0.00000
143 11.1295 0.00000
144 11.3763 0.00000
k-point 2 : 0.2000 0.0000 0.0000
band No. band energies occupation
1 -14.5116 1.00000
2 -14.3819 1.00000
3 -14.2582 1.00000
4 -14.1162 1.00000
5 -13.6139 1.00000
6 -13.6120 1.00000
7 -13.4029 1.00000
8 -13.3614 1.00000
9 -13.3573 1.00000
10 -13.1684 1.00000
11 -13.1515 1.00000
12 -13.1185 1.00000
13 -13.0493 1.00000
14 -12.9998 1.00000
15 -12.9638 1.00000
16 -12.9467 1.00000
17 -12.9203 1.00000
18 -12.7855 1.00000
19 -12.5981 1.00000
20 -12.4981 1.00000
21 -12.3978 1.00000
22 -12.3399 1.00000
23 -12.2477 1.00000
24 -12.2091 1.00000
25 -5.8426 1.00000
26 -5.8191 1.00000
27 -5.8176 1.00000
28 -5.7732 1.00000
29 -5.5762 1.00000
30 -5.5095 1.00000
31 -3.7112 1.00000
32 -3.5547 1.00000
33 -2.3217 1.00000
34 -2.3188 1.00000
35 -2.1842 1.00000
36 -2.1721 1.00000
37 -1.3901 1.00000
38 -1.3281 1.00000
39 -1.2588 1.00000
40 -1.2053 1.00000
41 -1.1056 1.00000
42 -1.0577 1.00000
43 -1.0141 1.00000
44 -0.9253 1.00000
45 -0.8525 1.00000
46 -0.4912 1.00000
47 -0.4439 1.00000
48 -0.3014 1.00000
49 -0.2273 1.00000
50 -0.2038 1.00000
51 -0.0082 1.00000
52 0.0543 1.00000
53 0.1427 1.00000
54 0.2012 1.00000
55 0.2383 1.00000
56 0.2708 1.00000
57 0.2844 1.00000
58 0.3588 1.00000
59 0.4499 1.00000
60 0.5178 1.00000
61 0.6090 1.00000
62 0.6890 1.00000
63 0.9589 1.00000
64 0.9839 1.00000
65 1.0327 1.00000
66 1.2134 1.00000
67 1.3095 1.00000
68 1.3343 1.00000
69 1.4204 1.00000
70 1.6189 1.00000
71 1.7321 1.00000
72 1.7804 1.00000
73 1.9478 1.00000
74 1.9805 1.00000
75 2.0470 1.00000
76 2.1338 1.00000
77 2.1437 1.00000
78 2.1751 1.00000
79 2.2104 1.00000
80 2.2577 1.00000
81 2.3520 1.00000
82 2.4174 1.00000
83 2.4601 1.00000
84 2.4904 1.00000
85 2.5413 1.00000
86 2.6076 1.00000
87 2.7029 1.00000
88 2.7573 1.00000
89 2.8445 1.00000
90 2.8636 1.00000
91 2.9371 1.00000
92 3.0049 1.00000
93 3.0428 1.00000
94 3.0758 1.00000
95 3.1234 1.00000
96 3.2000 1.00000
97 3.2220 1.00000
98 3.2346 1.00000
99 3.2798 1.00000
100 3.2835 1.00000
101 3.4763 1.00000
102 3.5092 1.00000
103 3.6099 1.00000
104 3.8456 1.00000
105 5.9238 0.00000
106 5.9809 0.00000
107 6.7921 0.00000
108 6.8879 0.00000
109 6.9474 0.00000
110 7.3336 0.00000
111 7.3766 0.00000
112 7.3794 0.00000
113 7.5401 0.00000
114 7.6081 0.00000
115 7.7360 0.00000
116 7.7455 0.00000
117 7.9302 0.00000
118 7.9337 0.00000
119 8.0352 0.00000
120 8.0468 0.00000
121 8.3719 0.00000
122 8.4056 0.00000
123 8.6706 0.00000
124 8.7620 0.00000
125 8.9375 0.00000
126 9.1515 0.00000
127 9.2674 0.00000
128 9.6023 0.00000
129 9.6900 0.00000
130 9.7978 0.00000
131 9.8510 0.00000
132 10.1456 0.00000
133 10.2344 0.00000
134 10.3715 0.00000
135 10.3891 0.00000
136 10.3903 0.00000
137 10.4410 0.00000
138 10.4975 0.00000
139 10.6152 0.00000
140 10.7432 0.00000
141 10.8853 0.00000
142 11.0758 0.00000
143 11.2997 0.00000
144 11.3289 0.00000
k-point 3 : 0.4000 0.0000 0.0000
band No. band energies occupation
1 -14.2105 1.00000
2 -14.0797 1.00000
3 -14.0022 1.00000
4 -13.8464 1.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
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soft charge-density along one line, spin component 2
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pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 3.2633: real time 3.2638
FORLOC: cpu time 0.0128: real time 0.0128
FORNL : cpu time 12.8703: real time 12.8719
STRESS: cpu time 59.4556: real time 59.4628
FORCOR: cpu time 0.1282: real time 0.1301
FORHAR: cpu time 0.0252: real time 0.0270
MIXING: cpu time 0.0047: real time 0.0047
OFIELD: cpu time 0.0001: real time 0.0001
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
Edisp (eV) -6.13558
E6 (eV) : -2.6298
E8 (eV) : -3.5058
% E8 : 57.14
FORVDW: cpu time 0.5791: real time 0.5812
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 465.52825 465.52825 465.52825
Ewald -3008.81530 -2981.21327 -3505.51684 -0.00000 0.00000 0.00000
Hartree 1374.09496 1425.23962 1023.98581 -0.00000 -0.00000 -0.00000
E(xc) -1007.89896 -1006.57159 -1010.01083 -0.00000 -0.00000 -0.00000
Local -1515.61543 -1602.38152 -685.68381 -0.00000 0.00000 0.00000
n-local -9.11820 -15.16125 -6.76069 -0.01405 -0.00060 0.00365
augment -35.37240 -34.35911 -37.79242 -0.00000 0.00000 0.00000
Kinetic 3741.50592 3753.38496 3760.63156 0.06811 0.00295 -0.01479
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -4.50552 -4.53134 -4.18443 -0.00000 -0.00000 -0.00000
-------------------------------------------------------------------------------------
Total -0.19668 -0.06526 0.19662 0.00000 0.00000 0.00000
in kB -0.61992 -0.20568 0.61971 0.00000 0.00000 0.00000
external pressure = -0.07 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 520.00
volume of cell : 508.32
direct lattice vectors reciprocal lattice vectors
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.176E-10 0.792E+02 0.131E-06 0.434E-13 -.826E-13 -.323E-12 0.189E-14 -.792E+02 -.178E-14 0.291E-12 -.599E-02 0.174E-11
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.13378 0.08648 1.27457 0.000161 -0.000284 0.014913
5.38316 2.84695 15.41434 -0.000161 -0.000284 -0.014913
2.62469 2.84695 1.27457 -0.000161 -0.000284 0.014913
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5.38132 0.16060 7.06861 0.000905 0.003110 -0.015624
0.13562 2.92108 9.62031 -0.000905 0.003110 0.015624
2.89409 2.92108 7.06861 -0.000905 0.003110 -0.015624
2.62285 0.16060 9.62031 0.000905 0.003110 0.015624
2.73472 5.47520 4.16909 -0.002314 0.021038 0.005890
2.78222 2.71473 12.51983 0.002314 0.021038 -0.005890
0.02375 2.71473 4.16909 0.002314 0.021038 0.005890
5.49319 5.47520 12.51983 -0.002314 0.021038 -0.005890
5.06609 2.34869 5.95690 0.001071 0.000083 -0.008659
0.45084 5.10917 10.73201 -0.001071 0.000083 0.008659
3.20931 5.10917 5.95690 -0.001071 0.000083 -0.008659
2.30762 2.34869 10.73201 0.001071 0.000083 0.008659
1.50519 3.71263 4.51856 0.003591 -0.005247 0.010441
4.01175 0.95215 12.17036 -0.003591 -0.005247 -0.010441
1.25328 0.95215 4.51856 -0.003591 -0.005247 0.010441
4.26365 3.71263 12.17036 0.003591 -0.005247 -0.010441
4.34907 4.03788 3.82459 0.000261 -0.015027 -0.007437
1.16786 1.27740 12.86433 -0.000261 -0.015027 0.007437
3.92633 1.27740 3.82459 -0.000261 -0.015027 -0.007437
1.59061 4.03788 12.86433 0.000261 -0.015027 0.007437
5.09932 5.02958 14.31273 -0.003426 -0.006543 -0.002993
0.41761 2.26910 2.37618 0.003426 -0.006543 0.002993
3.17608 2.26910 14.31273 0.003426 -0.006543 -0.002993
2.34085 5.02958 2.37618 -0.003426 -0.006543 0.002993
4.08785 4.07958 0.03439 -0.000243 0.001532 -0.008170
1.42908 1.31911 16.65452 0.000243 0.001532 0.008170
4.18755 1.31911 0.03439 0.000243 0.001532 -0.008170
1.32938 4.07958 16.65452 -0.000243 0.001532 0.008170
4.18863 4.15651 8.37737 -0.003061 0.001337 -0.003409
1.32831 1.39603 8.31155 0.003061 0.001337 0.003409
4.08678 1.39603 8.37737 0.003061 0.001337 -0.003409
1.43016 4.15651 8.31155 -0.003061 0.001337 0.003409
-----------------------------------------------------------------------------------
total drift: 0.000000 0.000029 0.000000
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -269.3576056500 eV
energy without entropy= -269.3576056500 energy(sigma->0) = -269.35760565
d Force = 0.2786538E-03[ 0.106E-03, 0.451E-03] d Energy = 0.2708076E-03 0.785E-05
d Force = 0.6448654E+00[ 0.645E+00, 0.645E+00] d Ewald = 0.1745135E+01-0.110E+01
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 1.1022: real time 1.1025
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.0181: real time 0.0203
FEWALD: cpu time 0.0010: real time 0.0019
GENKIN: cpu time 0.0999: real time 0.0999
ORTHCH: cpu time 4.6902: real time 4.6908
LOOP+: cpu time 304.4446: real time 305.1480
--------------------------------------- Iteration 24( 1) ---------------------------------------
POTLOK: cpu time 0.1339: real time 0.1486
SETDIJ: cpu time 0.9630: real time 0.9632
EDDAV: cpu time 53.8491: real time 53.8642
CHARGE: cpu time 3.2716: real time 3.2733
MIXING: cpu time 0.0046: real time 0.0045
--------------------------------------------
LOOP: cpu time 58.2222: real time 58.2538
eigenvalue-minimisations : 10752
total energy-change (2. order) : 0.2823959E-03 (-0.9934162E-03)
number of electron 208.0000000 magnetization -0.0000000
augmentation part 4.8574395 magnetization 0.0000000
free energy = -0.263221743454E+03 energy without entropy= -0.263221743454E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 24( 2) ---------------------------------------
POTLOK: cpu time 0.1424: real time 0.1501
SETDIJ: cpu time 0.9635: real time 0.9637
EDDIAG: cpu time 6.0357: real time 6.0382
RMM-DIIS: cpu time 36.2479: real time 36.3422
ORTHCH: cpu time 0.4645: real time 0.4646
CHARGE: cpu time 3.2603: real time 3.2755
MIXING: cpu time 0.0052: real time 0.0052
--------------------------------------------
LOOP: cpu time 47.1195: real time 47.2394
eigenvalue-minimisations : 10362
total energy-change (2. order) :-0.1375534E-04 (-0.2163046E-04)
number of electron 208.0000000 magnetization 0.0000000
augmentation part 4.8588479 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8951
0.8951
free energy = -0.263221757209E+03 energy without entropy= -0.263221757209E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 24( 3) ---------------------------------------
POTLOK: cpu time 0.1372: real time 0.1437
SETDIJ: cpu time 0.9597: real time 0.9668
EDDIAG: cpu time 5.9997: real time 6.0309
RMM-DIIS: cpu time 20.4672: real time 20.6025
ORTHCH: cpu time 0.4654: real time 0.4654
--------------------------------------------
LOOP: cpu time 28.0302: real time 28.2114
eigenvalue-minimisations : 5666
total energy-change (2. order) : 0.2018192E-05 (-0.3887950E-06)
number of electron 208.0000000 magnetization 0.0000000
augmentation part 4.8588479 magnetization 0.0000000
free energy = -0.263221755191E+03 energy without entropy= -0.263221755191E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.4024 1.1823 0.7215
(the norm of the test charge is 1.0000)
1 -62.3832 2 -62.3832 3 -62.3832 4 -62.3832 5 -62.3449
6 -62.3449 7 -62.3449 8 -62.3449 9 -42.6655 10 -42.6655
11 -42.6655 12 -42.6655 13 -70.0562 14 -70.0562 15 -70.0562
16 -70.0562 17 -70.6818 18 -70.6818 19 -70.6818 20 -70.6818
21 -70.7367 22 -70.7367 23 -70.7367 24 -70.7367 25 -70.0298
26 -70.0298 27 -70.0298 28 -70.0298 29 -70.0865 30 -70.0865
31 -70.0864 32 -70.0864 33 -70.0431 34 -70.0431 35 -70.0431
36 -70.0431
E-fermi : 4.1060 XC(G=0): -10.6017 alpha+bet :-10.9201
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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3 -14.3527 1.00000
4 -14.2136 1.00000
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100 3.3852 1.00000
101 3.3930 1.00000
102 3.4587 1.00000
103 3.6498 1.00000
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105 5.8558 0.00000
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125 9.0958 0.00000
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141 11.0289 0.00000
142 11.0901 0.00000
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144 11.3779 0.00000
k-point 2 : 0.2000 0.0000 0.0000
band No. band energies occupation
1 -14.5117 1.00000
2 -14.3822 1.00000
3 -14.2571 1.00000
4 -14.1154 1.00000
5 -13.6125 1.00000
6 -13.6105 1.00000
7 -13.4025 1.00000
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10 -13.1676 1.00000
11 -13.1504 1.00000
12 -13.1177 1.00000
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24 -12.2087 1.00000
25 -5.8428 1.00000
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27 -5.8170 1.00000
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29 -5.5762 1.00000
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31 -3.7102 1.00000
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69 1.4205 1.00000
70 1.6199 1.00000
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97 3.2218 1.00000
98 3.2352 1.00000
99 3.2805 1.00000
100 3.2841 1.00000
101 3.4769 1.00000
102 3.5101 1.00000
103 3.6107 1.00000
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105 5.9244 0.00000
106 5.9815 0.00000
107 6.7927 0.00000
108 6.8884 0.00000
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110 7.3346 0.00000
111 7.3776 0.00000
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113 7.5408 0.00000
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115 7.7364 0.00000
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118 7.9340 0.00000
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120 8.0473 0.00000
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124 8.7626 0.00000
125 8.9382 0.00000
126 9.1527 0.00000
127 9.2689 0.00000
128 9.6037 0.00000
129 9.6909 0.00000
130 9.7987 0.00000
131 9.8523 0.00000
132 10.1471 0.00000
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137 10.4424 0.00000
138 10.4993 0.00000
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142 11.0776 0.00000
143 11.3010 0.00000
144 11.3303 0.00000
k-point 3 : 0.4000 0.0000 0.0000
band No. band energies occupation
1 -14.2105 1.00000
2 -14.0800 1.00000
3 -14.0013 1.00000
4 -13.8456 1.00000
5 -13.7948 1.00000
6 -13.6462 1.00000
7 -13.6348 1.00000
8 -13.4872 1.00000
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10 -13.4554 1.00000
11 -13.2874 1.00000
12 -13.2721 1.00000
13 -13.0752 1.00000
14 -13.0530 1.00000
15 -13.0121 1.00000
16 -12.9592 1.00000
17 -12.7819 1.00000
18 -12.6598 1.00000
19 -12.6254 1.00000
20 -12.4697 1.00000
21 -12.4404 1.00000
22 -12.3809 1.00000
23 -12.3795 1.00000
24 -12.3603 1.00000
25 -5.8203 1.00000
26 -5.7956 1.00000
27 -5.7943 1.00000
28 -5.7565 1.00000
29 -4.9304 1.00000
30 -4.8966 1.00000
31 -4.2040 1.00000
32 -4.1455 1.00000
33 -1.7833 1.00000
34 -1.7832 1.00000
35 -1.5466 1.00000
36 -1.5464 1.00000
37 -1.3347 1.00000
38 -1.3199 1.00000
39 -1.2492 1.00000
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41 -1.0028 1.00000
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46 -0.6713 1.00000
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50 -0.4674 1.00000
51 -0.4020 1.00000
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70 1.4948 1.00000
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75 2.0245 1.00000
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k-point 4 : 0.0000 0.2000 0.0000
band No. band energies occupation
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3 -14.2554 1.00000
4 -14.1130 1.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
47.137 53.800 0.052 -0.118 0.044 0.043 -0.098 0.036
53.800 61.422 0.059 -0.135 0.050 0.049 -0.112 0.041
0.052 0.059 9.947 0.001 0.001 8.446 0.000 0.001
-0.118 -0.135 0.001 9.954 -0.001 0.000 8.453 -0.001
0.044 0.050 0.001 -0.001 9.950 0.001 -0.001 8.449
0.043 0.049 8.446 0.000 0.001 7.245 0.000 0.001
-0.098 -0.112 0.000 8.453 -0.001 0.000 7.251 -0.001
0.036 0.041 0.001 -0.001 8.449 0.001 -0.001 7.248
0.002 0.003 0.006 -0.000 0.009 0.005 -0.000 0.008
0.002 0.003 -0.015 0.006 -0.000 -0.012 0.005 -0.000
0.006 0.007 -0.004 -0.022 -0.004 -0.004 -0.019 -0.003
-0.001 -0.001 -0.000 0.005 -0.014 -0.000 0.004 -0.011
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pseudopotential strength for first ion, spin component: 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 3.2573: real time 3.2722
FORLOC: cpu time 0.0144: real time 0.0144
FORNL : cpu time 12.8378: real time 12.8830
STRESS: cpu time 59.7906: real time 59.8232
FORCOR: cpu time 0.1261: real time 0.1302
FORHAR: cpu time 0.0252: real time 0.0270
MIXING: cpu time 0.0045: real time 0.0045
OFIELD: cpu time 0.0001: real time 0.0001
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
Edisp (eV) -6.13586
E6 (eV) : -2.6301
E8 (eV) : -3.5058
% E8 : 57.14
FORVDW: cpu time 0.5809: real time 0.5824
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 465.55779 465.55779 465.55779
Ewald -3009.02953 -2981.46723 -3505.38407 0.00000 -0.00000 -0.00000
Hartree 1373.96945 1425.07085 1024.07374 -0.00000 -0.00000 -0.00000
E(xc) -1007.90562 -1006.57889 -1010.02062 -0.00000 -0.00000 -0.00000
Local -1515.32311 -1602.00846 -685.93073 0.00000 0.00000 0.00000
n-local -9.10340 -15.14139 -6.74489 -0.01403 -0.00059 0.00365
augment -35.37542 -34.36287 -37.79624 -0.00000 0.00000 0.00000
Kinetic 3741.52686 3753.41244 3760.64774 0.06831 0.00292 -0.01480
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -4.50640 -4.53250 -4.18567 -0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -0.18937 -0.05027 0.21705 0.00000 0.00000 0.00000
in kB -0.59691 -0.15846 0.68416 0.00000 0.00000 0.00000
external pressure = -0.02 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 520.00
volume of cell : 508.29
direct lattice vectors reciprocal lattice vectors
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.184E-10 0.791E+02 0.135E-06 -.160E-13 0.684E-13 -.167E-12 -.189E-14 -.792E+02 -.888E-15 0.290E-11 0.165E-01 0.367E-12
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.13372 0.08659 1.27440 -0.000436 -0.001205 0.017913
5.38315 2.84704 15.41382 0.000436 -0.001205 -0.017913
2.62471 2.84704 1.27440 0.000436 -0.001205 0.017913
2.89216 0.08659 15.41382 -0.000436 -0.001205 -0.017913
5.38136 0.16073 7.06844 0.000780 0.002415 -0.018518
0.13551 2.92118 9.61978 -0.000780 0.002415 0.018518
2.89395 2.92118 7.06844 -0.000780 0.002415 -0.018518
2.62292 0.16073 9.61978 0.000780 0.002415 0.018518
2.73463 5.47511 4.16891 0.000310 0.023926 0.009292
2.78224 2.71466 12.51931 -0.000310 0.023926 -0.009292
0.02381 2.71466 4.16891 -0.000310 0.023926 0.009292
5.49306 5.47511 12.51931 0.000310 0.023926 -0.009292
5.06585 2.34854 5.95664 0.001324 0.001348 -0.009476
0.45102 5.10899 10.73157 -0.001324 0.001348 0.009476
3.20945 5.10899 5.95664 -0.001324 0.001348 -0.009476
2.30742 2.34854 10.73157 0.001324 0.001348 0.009476
1.50533 3.71249 4.51876 0.001105 -0.006167 0.008690
4.01154 0.95204 12.16945 -0.001105 -0.006167 -0.008690
1.25311 0.95204 4.51876 -0.001105 -0.006167 0.008690
4.26376 3.71249 12.16945 0.001105 -0.006167 -0.008690
4.34896 4.03784 3.82418 0.003939 -0.017756 -0.006805
1.16791 1.27739 12.86403 -0.003939 -0.017756 0.006805
3.92634 1.27739 3.82418 -0.003939 -0.017756 -0.006805
1.59052 4.03784 12.86403 0.003939 -0.017756 0.006805
5.09912 5.02934 14.31204 -0.004451 -0.005837 -0.001089
0.41775 2.26889 2.37617 0.004451 -0.005837 0.001089
3.17618 2.26889 14.31204 0.004451 -0.005837 -0.001089
2.34069 5.02934 2.37617 -0.004451 -0.005837 0.001089
4.08793 4.07964 0.03441 -0.000829 0.001767 -0.007465
1.42894 1.31919 16.65381 0.000829 0.001767 0.007465
4.18737 1.31919 0.03441 0.000829 0.001767 -0.007465
1.32949 4.07964 16.65381 -0.000829 0.001767 0.007465
4.18844 4.15660 8.37709 -0.002713 0.001509 -0.003136
1.32843 1.39615 8.31113 0.002713 0.001509 0.003136
4.08686 1.39615 8.37709 0.002713 0.001509 -0.003136
1.43001 4.15660 8.31113 -0.002713 0.001509 0.003136
-----------------------------------------------------------------------------------
total drift: 0.000000 -0.000348 0.000000
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -269.3576137013 eV
energy without entropy= -269.3576137013 energy(sigma->0) = -269.35761370
d Force = 0.1444112E-04[ 0.845E-05, 0.204E-04] d Energy = 0.8051279E-05 0.639E-05
d Force = 0.1239412E+00[ 0.124E+00, 0.124E+00] d Ewald = 0.3354226E+00-0.211E+00
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 1.1061: real time 1.1063
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.0176: real time 0.0201
FEWALD: cpu time 0.0010: real time 0.0019
GENKIN: cpu time 0.0987: real time 0.0987
ORTHCH: cpu time 4.6565: real time 4.6711
LOOP+: cpu time 217.4040: real time 217.8716
--------------------------------------- Iteration 25( 1) ---------------------------------------
POTLOK: cpu time 0.1481: real time 0.1541
SETDIJ: cpu time 0.9588: real time 0.9662
EDDAV: cpu time 52.0713: real time 52.2798
CHARGE: cpu time 3.2545: real time 3.2556
MIXING: cpu time 0.0057: real time 0.0057
--------------------------------------------
LOOP: cpu time 56.4384: real time 56.6614
eigenvalue-minimisations : 10368
total energy-change (2. order) : 0.2341572E-03 (-0.4760318E-02)
number of electron 208.0000000 magnetization 0.0000000
augmentation part 4.8568739 magnetization 0.0000000
free energy = -0.263221523052E+03 energy without entropy= -0.263221523052E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 25( 2) ---------------------------------------
POTLOK: cpu time 0.1454: real time 0.1521
SETDIJ: cpu time 0.9656: real time 0.9658
EDDIAG: cpu time 6.0259: real time 6.0287
RMM-DIIS: cpu time 36.0337: real time 36.0514
ORTHCH: cpu time 0.4658: real time 0.4659
CHARGE: cpu time 3.2489: real time 3.2504
MIXING: cpu time 0.0058: real time 0.0058
--------------------------------------------
LOOP: cpu time 46.8911: real time 46.9200
eigenvalue-minimisations : 10368
total energy-change (2. order) :-0.6428542E-04 (-0.1020254E-03)
number of electron 208.0000000 magnetization 0.0000000
augmentation part 4.8590102 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8633
0.8633
free energy = -0.263221587337E+03 energy without entropy= -0.263221587337E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 25( 3) ---------------------------------------
POTLOK: cpu time 0.1396: real time 0.1435
SETDIJ: cpu time 0.9673: real time 0.9675
EDDIAG: cpu time 6.0149: real time 6.0204
RMM-DIIS: cpu time 27.2883: real time 27.2916
ORTHCH: cpu time 0.4661: real time 0.4662
CHARGE: cpu time 3.2527: real time 3.2547
MIXING: cpu time 0.0058: real time 0.0058
--------------------------------------------
LOOP: cpu time 38.1347: real time 38.1496
eigenvalue-minimisations : 6918
total energy-change (2. order) : 0.1030367E-04 (-0.1944162E-05)
number of electron 208.0000000 magnetization 0.0000000
augmentation part 4.8591085 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3242
0.9057 1.7428
free energy = -0.263221577034E+03 energy without entropy= -0.263221577034E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 25( 4) ---------------------------------------
POTLOK: cpu time 0.1406: real time 0.1482
SETDIJ: cpu time 0.9661: real time 0.9663
EDDIAG: cpu time 6.0364: real time 6.0386
RMM-DIIS: cpu time 23.3461: real time 23.4264
ORTHCH: cpu time 0.4699: real time 0.4699
--------------------------------------------
LOOP: cpu time 30.9603: real time 31.0507
eigenvalue-minimisations : 6198
total energy-change (2. order) : 0.3241967E-05 (-0.1132749E-05)
number of electron 208.0000000 magnetization 0.0000000
augmentation part 4.8591085 magnetization 0.0000000
free energy = -0.263221573792E+03 energy without entropy= -0.263221573792E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.4024 1.1823 0.7215
(the norm of the test charge is 1.0000)
1 -62.3796 2 -62.3796 3 -62.3796 4 -62.3796 5 -62.3437
6 -62.3437 7 -62.3437 8 -62.3437 9 -42.6643 10 -42.6643
11 -42.6643 12 -42.6643 13 -70.0571 14 -70.0571 15 -70.0571
16 -70.0571 17 -70.6827 18 -70.6827 19 -70.6827 20 -70.6827
21 -70.7386 22 -70.7386 23 -70.7386 24 -70.7386 25 -70.0277
26 -70.0277 27 -70.0277 28 -70.0277 29 -70.0828 30 -70.0828
31 -70.0828 32 -70.0828 33 -70.0416 34 -70.0416 35 -70.0416
36 -70.0416
E-fermi : 4.1065 XC(G=0): -10.6023 alpha+bet :-10.9214
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -14.6188 1.00000
2 -14.4902 1.00000
3 -14.3539 1.00000
4 -14.2141 1.00000
5 -13.6650 1.00000
6 -13.6648 1.00000
7 -13.3107 1.00000
8 -13.2976 1.00000
9 -13.2208 1.00000
10 -13.0766 1.00000
11 -13.0703 1.00000
12 -13.0586 1.00000
13 -13.0454 1.00000
14 -13.0150 1.00000
15 -12.9619 1.00000
16 -12.9224 1.00000
17 -12.8200 1.00000
18 -12.8171 1.00000
19 -12.5738 1.00000
20 -12.5234 1.00000
21 -12.4032 1.00000
22 -12.3217 1.00000
23 -12.1701 1.00000
24 -12.1312 1.00000
25 -5.9709 1.00000
26 -5.9344 1.00000
27 -5.8475 1.00000
28 -5.8218 1.00000
29 -5.7322 1.00000
30 -5.5757 1.00000
31 -3.5445 1.00000
32 -3.3122 1.00000
33 -2.4737 1.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
soft charge-density along one line, spin component 2
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pseudopotential strength for first ion, spin component: 1
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pseudopotential strength for first ion, spin component: 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 3.2300: real time 3.2500
FORLOC: cpu time 0.0128: real time 0.0128
FORNL : cpu time 12.8163: real time 12.8980
STRESS: cpu time 59.5631: real time 59.7048
FORCOR: cpu time 0.1267: real time 0.1314
FORHAR: cpu time 0.0258: real time 0.0267
MIXING: cpu time 0.0046: real time 0.0046
OFIELD: cpu time 0.0001: real time 0.0001
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
Edisp (eV) -6.13621
E6 (eV) : -2.6305
E8 (eV) : -3.5057
% E8 : 57.13
FORVDW: cpu time 0.5788: real time 0.5810
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 465.61320 465.61320 465.61320
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Hartree 1374.00873 1424.97410 1023.88221 -0.00000 -0.00000 -0.00000
E(xc) -1007.92746 -1006.59412 -1010.02654 -0.00000 -0.00000 -0.00000
Local -1515.37460 -1601.67443 -685.56413 -0.00000 -0.00000 0.00000
n-local -9.09312 -15.14214 -6.73713 -0.01013 -0.00059 0.00368
augment -35.37102 -34.35673 -37.79896 0.00000 0.00000 0.00000
Kinetic 3741.66385 3753.56123 3760.58793 0.06626 0.00287 -0.01479
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -4.50775 -4.53373 -4.18602 0.00000 0.00000 0.00000
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Total -0.04295 0.08677 0.20812 0.00000 0.00000 0.00000
in kB -0.13541 0.27353 0.65610 0.00000 0.00000 0.00000
external pressure = 0.26 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 520.00
volume of cell : 508.23
direct lattice vectors reciprocal lattice vectors
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.281E+02 0.236E+02 -.314E+02 -.301E+02 -.258E+02 0.369E+02 0.200E+01 0.210E+01 -.534E+01 0.118E-03 0.147E-03 0.498E-03
-.281E+02 0.236E+02 0.314E+02 0.301E+02 -.258E+02 -.369E+02 -.200E+01 0.210E+01 0.534E+01 -.118E-03 0.147E-03 -.498E-03
-.281E+02 0.236E+02 -.314E+02 0.301E+02 -.258E+02 0.369E+02 -.200E+01 0.210E+01 -.534E+01 -.118E-03 0.147E-03 0.498E-03
0.281E+02 0.236E+02 0.314E+02 -.301E+02 -.258E+02 -.369E+02 0.200E+01 0.210E+01 0.534E+01 0.118E-03 0.147E-03 -.498E-03
-.288E+02 0.249E+02 0.287E+02 0.309E+02 -.270E+02 -.340E+02 -.210E+01 0.215E+01 0.521E+01 0.371E-03 -.224E-05 -.204E-03
0.288E+02 0.249E+02 -.287E+02 -.309E+02 -.270E+02 0.340E+02 0.210E+01 0.215E+01 -.521E+01 -.371E-03 -.224E-05 0.204E-03
0.288E+02 0.249E+02 0.287E+02 -.309E+02 -.270E+02 -.340E+02 0.210E+01 0.215E+01 0.521E+01 -.371E-03 -.224E-05 -.204E-03
-.288E+02 0.249E+02 -.287E+02 0.309E+02 -.270E+02 0.340E+02 -.210E+01 0.215E+01 -.521E+01 0.371E-03 -.224E-05 0.204E-03
-.401E+01 0.109E+02 -.364E+00 0.384E+01 -.101E+02 0.399E+00 0.168E+00 -.807E+00 -.361E-01 -.692E-03 0.519E-03 -.888E-03
0.401E+01 0.109E+02 0.364E+00 -.384E+01 -.101E+02 -.399E+00 -.168E+00 -.807E+00 0.361E-01 0.692E-03 0.519E-03 0.888E-03
0.401E+01 0.109E+02 -.364E+00 -.384E+01 -.101E+02 0.399E+00 -.168E+00 -.807E+00 -.361E-01 0.692E-03 0.519E-03 -.888E-03
-.401E+01 0.109E+02 0.364E+00 0.384E+01 -.101E+02 -.399E+00 0.168E+00 -.807E+00 0.361E-01 -.692E-03 0.519E-03 0.888E-03
0.719E+01 -.544E+01 -.112E+03 -.891E+01 0.493E+01 0.128E+03 0.172E+01 0.503E+00 -.163E+02 0.131E-02 0.314E-03 -.794E-03
-.719E+01 -.544E+01 0.112E+03 0.891E+01 0.493E+01 -.128E+03 -.172E+01 0.503E+00 0.163E+02 -.131E-02 0.314E-03 0.794E-03
-.719E+01 -.544E+01 -.112E+03 0.891E+01 0.493E+01 0.128E+03 -.172E+01 0.503E+00 -.163E+02 -.131E-02 0.314E-03 -.794E-03
0.719E+01 -.544E+01 0.112E+03 -.891E+01 0.493E+01 -.128E+03 0.172E+01 0.503E+00 0.163E+02 0.131E-02 0.314E-03 0.794E-03
-.377E+02 0.106E+01 -.550E+02 0.515E+02 0.396E+01 0.611E+02 -.138E+02 -.502E+01 -.606E+01 -.449E-03 0.470E-03 -.213E-02
0.377E+02 0.106E+01 0.550E+02 -.515E+02 0.396E+01 -.611E+02 0.138E+02 -.502E+01 0.606E+01 0.449E-03 0.470E-03 0.213E-02
0.377E+02 0.106E+01 -.550E+02 -.515E+02 0.396E+01 0.611E+02 0.138E+02 -.502E+01 -.606E+01 0.449E-03 0.470E-03 -.213E-02
-.377E+02 0.106E+01 0.550E+02 0.515E+02 0.396E+01 -.611E+02 -.138E+02 -.502E+01 0.606E+01 -.449E-03 0.470E-03 0.213E-02
0.709E+01 -.358E+02 0.537E+02 -.155E+02 0.472E+02 -.599E+02 0.845E+01 -.115E+02 0.609E+01 -.340E-04 0.521E-03 -.112E-03
-.709E+01 -.358E+02 -.537E+02 0.155E+02 0.472E+02 0.599E+02 -.845E+01 -.115E+02 -.609E+01 0.340E-04 0.521E-03 0.112E-03
-.709E+01 -.358E+02 0.537E+02 0.155E+02 0.472E+02 -.599E+02 -.845E+01 -.115E+02 0.609E+01 0.340E-04 0.521E-03 -.112E-03
0.709E+01 -.358E+02 -.537E+02 -.155E+02 0.472E+02 0.599E+02 0.845E+01 -.115E+02 -.609E+01 -.340E-04 0.521E-03 0.112E-03
0.317E+01 0.124E+01 -.109E+03 -.415E+01 -.226E+01 0.126E+03 0.968E+00 0.102E+01 -.163E+02 0.722E-03 0.805E-03 0.533E-03
-.317E+01 0.124E+01 0.109E+03 0.415E+01 -.226E+01 -.126E+03 -.968E+00 0.102E+01 0.163E+02 -.722E-03 0.805E-03 -.533E-03
-.317E+01 0.124E+01 -.109E+03 0.415E+01 -.226E+01 0.126E+03 -.968E+00 0.102E+01 -.163E+02 -.722E-03 0.805E-03 0.533E-03
0.317E+01 0.124E+01 0.109E+03 -.415E+01 -.226E+01 -.126E+03 0.968E+00 0.102E+01 0.163E+02 0.722E-03 0.805E-03 -.533E-03
0.274E+00 -.340E+00 -.260E+02 0.303E+00 0.453E+01 0.303E+02 -.575E+00 -.419E+01 -.430E+01 -.439E-03 -.383E-03 -.407E-04
-.274E+00 -.340E+00 0.260E+02 -.303E+00 0.453E+01 -.303E+02 0.575E+00 -.419E+01 0.430E+01 0.439E-03 -.383E-03 0.407E-04
-.274E+00 -.340E+00 -.260E+02 -.303E+00 0.453E+01 0.303E+02 0.575E+00 -.419E+01 -.430E+01 0.439E-03 -.383E-03 -.407E-04
0.274E+00 -.340E+00 0.260E+02 0.303E+00 0.453E+01 -.303E+02 -.575E+00 -.419E+01 0.430E+01 -.439E-03 -.383E-03 0.407E-04
-.232E+00 -.423E+00 -.271E+02 -.326E+00 0.452E+01 0.315E+02 0.552E+00 -.409E+01 -.441E+01 0.603E-03 -.513E-03 0.235E-03
0.232E+00 -.423E+00 0.271E+02 0.326E+00 0.452E+01 -.315E+02 -.552E+00 -.409E+01 0.441E+01 -.603E-03 -.513E-03 -.235E-03
0.232E+00 -.423E+00 -.271E+02 0.326E+00 0.452E+01 0.315E+02 -.552E+00 -.409E+01 -.441E+01 -.603E-03 -.513E-03 0.235E-03
-.232E+00 -.423E+00 0.271E+02 -.326E+00 0.452E+01 -.315E+02 0.552E+00 -.409E+01 0.441E+01 0.603E-03 -.513E-03 -.235E-03
-----------------------------------------------------------------------------------------------
0.287E-10 0.792E+02 0.143E-06 0.440E-13 -.560E-13 -.103E-12 -.155E-14 -.792E+02 -.888E-15 -.142E-11 0.751E-02 -.160E-11
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.13360 0.08675 1.27463 -0.000916 -0.002050 0.015428
5.38257 2.84708 15.41446 0.000916 -0.002050 -0.015428
2.62448 2.84708 1.27463 0.000916 -0.002050 0.015428
2.89168 0.08675 15.41446 -0.000916 -0.002050 -0.015428
5.38086 0.16099 7.06864 0.001100 0.001248 -0.015585
0.13530 2.92132 9.62045 -0.001100 0.001248 0.015585
2.89339 2.92132 7.06864 -0.001100 0.001248 -0.015585
2.62278 0.16099 9.62045 0.001100 0.001248 0.015585
2.73419 5.47528 4.16931 -0.002873 0.006775 0.000677
2.78198 2.71495 12.51979 0.002873 0.006775 -0.000677
0.02390 2.71495 4.16931 0.002873 0.006775 0.000677
5.49227 5.47528 12.51979 -0.002873 0.006775 -0.000677
5.06494 2.34824 5.95674 -0.000143 0.003718 -0.008845
0.45123 5.10857 10.73235 0.000143 0.003718 0.008845
3.20931 5.10857 5.95674 0.000143 0.003718 -0.008845
2.30686 2.34824 10.73235 -0.000143 0.003718 0.008845
1.50543 3.71203 4.51983 0.003268 -0.002646 0.006697
4.01073 0.95170 12.16926 -0.003268 -0.002646 -0.006697
1.25265 0.95170 4.51983 -0.003268 -0.002646 0.006697
4.26351 3.71203 12.16926 0.003268 -0.002646 -0.006697
4.34838 4.03731 3.82383 -0.000667 -0.009113 -0.005440
1.16779 1.27698 12.86527 0.000667 -0.009113 0.005440
3.92587 1.27698 3.82383 0.000667 -0.009113 -0.005440
1.59030 4.03731 12.86527 -0.000667 -0.009113 0.005440
5.09815 5.02868 14.31262 -0.004257 -0.001234 -0.009474
0.41802 2.26835 2.37647 0.004257 -0.001234 0.009474
3.17610 2.26835 14.31262 0.004257 -0.001234 -0.009474
2.34006 5.02868 2.37647 -0.004257 -0.001234 0.009474
4.08760 4.07965 0.03428 -0.001566 0.001434 -0.007319
1.42856 1.31932 16.65481 0.001566 0.001434 0.007319
4.18665 1.31932 0.03428 0.001566 0.001434 -0.007319
1.32952 4.07965 16.65481 -0.001566 0.001434 0.007319
4.18763 4.15666 8.37759 -0.002137 0.001868 -0.003844
1.32853 1.39633 8.31151 0.002137 0.001868 0.003844
4.08662 1.39633 8.37759 0.002137 0.001868 -0.003844
1.42955 4.15666 8.31151 -0.002137 0.001868 0.003844
-----------------------------------------------------------------------------------
total drift: 0.000000 0.000046 0.000000
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -269.3577878115 eV
energy without entropy= -269.3577878115 energy(sigma->0) = -269.35778781
d Force = 0.1481633E-03[ 0.115E-03, 0.181E-03] d Energy = 0.1741102E-03-0.259E-04
d Force = 0.1662806E+00[ 0.166E+00, 0.166E+00] d Ewald = 0.4970081E+00-0.331E+00
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 1.1062: real time 1.1064
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000174 1 .order -0.000173 -0.000219 -0.000128
(g-gl).g = 0.471E-03 g.g = 0.510E-03 gl.gl = 0.837E-03
g(Force) = 0.396E-03 g(Stress)= 0.115E-03 ortho = 0.150E-04
gamma = 0.56280
trial = 0.42252
opt step = 1.01204 (harmonic = 1.01204) maximal distance =0.00200049
next E = -269.357876 (d E = -0.00026)
--------------------------------------------------------------------------------------------------------
reached required accuracy - stopping structural energy minimisation
LOOP+: cpu time 251.1724: real time 251.8010
4ORBIT: cpu time 0.0000: real time 0.0000
volume of typ 1: 20.5 %
volume of typ 2: 7.2 %
volume of typ 3: 7.7 %
total charge
# of ion s p d tot
------------------------------------------
1 1.533 0.832 0.138 2.503
2 1.533 0.831 0.138 2.502
3 1.533 0.831 0.138 2.502
4 1.533 0.832 0.138 2.503
5 1.534 0.830 0.138 2.503
6 1.533 0.832 0.138 2.503
7 1.533 0.832 0.138 2.503
8 1.534 0.830 0.138 2.503
9 0.315 0.390 2.715 3.420
10 0.315 0.389 2.714 3.419
11 0.315 0.389 2.714 3.419
12 0.315 0.390 2.715 3.420
13 1.270 2.812 0.004 4.087
14 1.271 2.814 0.004 4.089
15 1.271 2.814 0.004 4.089
16 1.270 2.812 0.004 4.087
17 1.266 2.830 0.005 4.101
18 1.262 2.855 0.005 4.122
19 1.262 2.855 0.005 4.122
20 1.266 2.830 0.005 4.101
21 1.263 2.850 0.005 4.118
22 1.267 2.826 0.005 4.098
23 1.267 2.826 0.005 4.098
24 1.263 2.850 0.005 4.118
25 1.270 2.811 0.004 4.086
26 1.270 2.813 0.004 4.088
27 1.270 2.813 0.004 4.088
28 1.270 2.811 0.004 4.086
29 1.273 2.799 0.002 4.074
30 1.273 2.798 0.002 4.074
31 1.273 2.798 0.002 4.074
32 1.273 2.799 0.002 4.074
33 1.273 2.798 0.002 4.074
34 1.273 2.799 0.002 4.074
35 1.273 2.799 0.002 4.074
36 1.273 2.798 0.002 4.074
--------------------------------------------------
tot 43.99 75.82 12.06 131.87
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.000 -0.000 -0.000 0.000
2 0.000 0.000 0.000 0.000
3 0.000 0.000 -0.000 0.000
4 0.000 0.000 0.000 0.000
5 -0.000 0.000 0.000 -0.000
6 -0.000 0.000 -0.000 -0.000
7 -0.000 0.000 0.000 -0.000
8 -0.000 -0.000 -0.000 -0.000
9 -0.000 -0.000 0.000 0.000
10 -0.000 -0.000 0.000 0.000
11 -0.000 -0.000 0.000 0.000
12 -0.000 -0.000 0.000 0.000
13 -0.000 0.000 -0.000 -0.000
14 -0.000 0.000 -0.000 -0.000
15 -0.000 -0.000 0.000 -0.000
16 -0.000 -0.000 -0.000 -0.000
17 -0.000 -0.000 -0.000 -0.000
18 0.000 -0.000 -0.000 -0.000
19 0.000 -0.000 -0.000 -0.000
20 -0.000 -0.000 -0.000 -0.000
21 0.000 -0.000 -0.000 0.000
22 0.000 -0.000 -0.000 -0.000
23 -0.000 -0.000 -0.000 -0.000
24 0.000 -0.000 -0.000 0.000
25 -0.000 0.000 -0.000 0.000
26 -0.000 0.000 -0.000 -0.000
27 -0.000 -0.000 -0.000 -0.000
28 -0.000 0.000 -0.000 -0.000
29 -0.000 0.000 -0.000 -0.000
30 -0.000 0.000 -0.000 -0.000
31 -0.000 -0.000 -0.000 -0.000
32 -0.000 0.000 -0.000 -0.000
33 -0.000 -0.000 -0.000 -0.000
34 -0.000 -0.000 0.000 -0.000
35 -0.000 -0.000 0.000 -0.000
36 -0.000 -0.000 0.000 -0.000
--------------------------------------------------
tot -0.00 -0.00 0.00 -0.00
total amount of memory used by VASP MPI-rank0 195718. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 112250. kBytes
fftplans : 6875. kBytes
grid : 21587. kBytes
one-center: 1119. kBytes
wavefun : 23887. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 8371.547
User time (sec): 8292.201
System time (sec): 79.346
Elapsed time (sec): 8383.072
Maximum memory used (kb): 343956.
Average memory used (kb): 0.
Minor page faults: 1123876
Major page faults: 5
Voluntary context switches: 10964