./Stage_1/DOS OUTCAR.out output for 594: Bi2WO6_1_sp
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 2024.09.27 11:59:05
running on 64 total cores
distrk: each k-point on 64 cores, 1 groups
distr: one band on NCORES_PER_BAND= 64 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
POTCAR: PAW_PBE Bi_d 06Sep2000
POTCAR: PAW_PBE W_sv 04Sep2015
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_d 06Sep2000
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 W_sv 04Sep2015
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
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 = 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_d 06Sep2000 :
energy of atom 1 EATOM=-1959.2045
kinetic energy error for atom= 0.0040 (will be added to EATOM!!)
PAW_PBE W_sv 04Sep2015 :
energy of atom 2 EATOM=-1865.5791
kinetic energy error for atom= 0.0026 (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_sp
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 0.024 0.016 0.076- 30 2.22 31 2.28 32 2.34 26 2.46 29 2.51 28 2.53 3 3.72 3 3.72
4 3.76 4 3.76 2 3.77 2 3.77
2 0.976 0.516 0.924- 29 2.22 32 2.28 31 2.34 25 2.46 30 2.51 27 2.53 4 3.72 4 3.72
3 3.76 3 3.76 1 3.77 1 3.77
3 0.476 0.516 0.076- 32 2.22 29 2.28 30 2.34 28 2.46 31 2.51 26 2.53 1 3.72 1 3.72
2 3.76 2 3.76 4 3.77 4 3.77
4 0.524 0.016 0.924- 31 2.22 30 2.28 29 2.34 27 2.46 32 2.51 25 2.53 2 3.72 2 3.72
1 3.76 1 3.76 3 3.77 3 3.77
5 0.975 0.029 0.424- 35 2.22 34 2.28 33 2.34 13 2.47 15 2.51 36 2.51 7 3.72 7 3.72
8 3.76 8 3.76 6 3.77 6 3.77
6 0.025 0.529 0.576- 36 2.22 33 2.28 34 2.34 14 2.47 16 2.51 35 2.51 8 3.72 8 3.72
7 3.76 7 3.76 5 3.77 5 3.77
7 0.525 0.529 0.424- 33 2.22 36 2.28 35 2.34 15 2.47 13 2.51 34 2.51 5 3.72 5 3.72
6 3.76 6 3.76 8 3.77 8 3.77
8 0.475 0.029 0.576- 34 2.22 35 2.28 36 2.34 16 2.47 14 2.51 33 2.51 6 3.72 6 3.72
5 3.76 5 3.76 7 3.77 7 3.77
9 0.496 0.992 0.250- 23 1.81 19 1.82 15 1.89 28 1.89 17 2.18 21 2.19
10 0.504 0.492 0.750- 24 1.81 20 1.82 16 1.89 27 1.89 18 2.18 22 2.19
11 0.004 0.492 0.250- 21 1.81 17 1.82 13 1.89 26 1.89 19 2.18 23 2.19
12 0.996 0.992 0.750- 22 1.81 18 1.82 14 1.89 25 1.89 20 2.18 24 2.19
13 0.918 0.425 0.357- 11 1.89 5 2.47 7 2.51
14 0.082 0.925 0.643- 12 1.89 6 2.47 8 2.51
15 0.582 0.925 0.357- 9 1.89 7 2.47 5 2.51
16 0.418 0.425 0.643- 10 1.89 8 2.47 6 2.51
17 0.273 0.672 0.271- 11 1.82 9 2.18
18 0.727 0.172 0.729- 12 1.82 10 2.18
19 0.227 0.172 0.271- 9 1.82 11 2.18
20 0.773 0.672 0.729- 10 1.82 12 2.18
21 0.788 0.731 0.229- 11 1.81 9 2.19
22 0.212 0.231 0.771- 12 1.81 10 2.19
23 0.712 0.231 0.229- 9 1.81 11 2.19
24 0.288 0.731 0.771- 10 1.81 12 2.19
25 0.924 0.911 0.858- 12 1.89 2 2.46 4 2.53
26 0.076 0.411 0.142- 11 1.89 1 2.46 3 2.53
27 0.576 0.411 0.858- 10 1.89 4 2.46 2 2.53
28 0.424 0.911 0.142- 9 1.89 3 2.46 1 2.53
29 0.741 0.739 0.002- 2 2.22 3 2.28 4 2.34 1 2.51
30 0.259 0.239 0.998- 1 2.22 4 2.28 3 2.34 2 2.51
31 0.759 0.239 0.002- 4 2.22 1 2.28 2 2.34 3 2.51
32 0.241 0.739 0.998- 3 2.22 2 2.28 1 2.34 4 2.51
33 0.759 0.753 0.502- 7 2.22 6 2.28 5 2.34 8 2.51
34 0.241 0.253 0.498- 8 2.22 5 2.28 6 2.34 7 2.51
35 0.741 0.253 0.502- 5 2.22 8 2.28 7 2.34 6 2.51
36 0.259 0.753 0.498- 6 2.22 7 2.28 8 2.34 5 2.51
LATTYP: Found a simple orthorhombic cell.
ALAT = 5.5161652500
B/A-ratio = 1.0008145931
C/A-ratio = 3.0254883136
Lattice vectors:
A1 = ( 5.5161652500, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 5.5206586800, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 16.6890935000)
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
0.036257 0.000000 0.000000 2.000000
0.072514 0.000000 0.000000 2.000000
0.000000 0.036228 0.000000 2.000000
0.036257 0.036228 0.000000 4.000000
0.072514 0.036228 0.000000 4.000000
0.000000 0.072455 0.000000 2.000000
0.036257 0.072455 0.000000 4.000000
0.072514 0.072455 0.000000 4.000000
0.000000 0.000000 0.019973 2.000000
0.036257 0.000000 0.019973 4.000000
0.072514 0.000000 0.019973 4.000000
0.000000 0.036228 0.019973 4.000000
0.036257 0.036228 0.019973 8.000000
0.072514 0.036228 0.019973 8.000000
0.000000 0.072455 0.019973 4.000000
0.036257 0.072455 0.019973 8.000000
0.072514 0.072455 0.019973 8.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 18 k-points in BZ NKDIM = 18 number of bands NBANDS= 210
number of dos NEDOS = 3000 number of ions NIONS = 36
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 98304
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 88516
dimension x,y,z NGX = 32 NGY = 32 NGZ = 96
dimension x,y,z NGXF= 64 NGYF= 64 NGZF= 192
support grid NGXF= 128 NGYF= 128 NGZF= 384
ions per type = 8 4 24
NGX,Y,Z is equivalent to a cutoff of 9.64, 9.64, 9.56 a.u.
NGXF,Y,Z is equivalent to a cutoff of 19.29, 19.27, 19.13 a.u.
SYSTEM = Bi2WO6_1_sp
POSCAR = Bi2WO6_1_sp
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 11 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. 10.26 10.26 31.03*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 = 0.1E-03 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 0 stress and relaxation
IWAVPR = 10 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= -0.695E-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 = 15.00 14.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.46 1.30 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 320.0000 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 = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.12E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 14.12 95.27
Fermi-wavevector in a.u.,A,eV,Ry = 1.403151 2.651572 26.787609 1.968834
Thomas-Fermi vector in A = 2.525842
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
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential remain constant 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
no mixing
using additional bands 50
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
WARNING: stress and forces are not correct
(second derivative of E(xc) not defined)
use of overlap-Matrix (Vanderbilt PP)
Gauss-broadening in eV SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 520.00
volume of cell : 508.23
direct lattice vectors reciprocal lattice vectors
5.516165250 0.000000000 0.000000000 0.181285359 0.000000000 0.000000000
0.000000000 5.520658680 0.000000000 0.000000000 0.181137806 0.000000000
0.000000000 0.000000000 16.689093500 0.000000000 0.000000000 0.059919372
length of vectors
5.516165250 5.520658680 16.689093500 0.181285359 0.181137806 0.059919372
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.013
0.03625707 0.00000000 0.00000000 0.027
0.07251414 0.00000000 0.00000000 0.027
0.00000000 0.03622756 0.00000000 0.027
0.03625707 0.03622756 0.00000000 0.053
0.07251414 0.03622756 0.00000000 0.053
0.00000000 0.07245512 0.00000000 0.027
0.03625707 0.07245512 0.00000000 0.053
0.07251414 0.07245512 0.00000000 0.053
0.00000000 0.00000000 0.01997312 0.027
0.03625707 0.00000000 0.01997312 0.053
0.07251414 0.00000000 0.01997312 0.053
0.00000000 0.03622756 0.01997312 0.053
0.03625707 0.03622756 0.01997312 0.107
0.07251414 0.03622756 0.01997312 0.107
0.00000000 0.07245512 0.01997312 0.053
0.03625707 0.07245512 0.01997312 0.107
0.07251414 0.07245512 0.01997312 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)
0.02421955 0.01571353 0.07637496
0.97578045 0.51571353 0.92362504
0.47578045 0.51571353 0.07637496
0.52421955 0.01571353 0.92362504
0.97547160 0.02916148 0.42354869
0.02452840 0.52916148 0.57645131
0.52452840 0.52916148 0.42354869
0.47547160 0.02916148 0.57645131
0.49566784 0.99178006 0.24982232
0.50433216 0.49178006 0.75017768
0.00433216 0.49178006 0.24982232
0.99566784 0.99178006 0.75017768
0.91819907 0.42535573 0.35692415
0.08180093 0.92535573 0.64307585
0.58180093 0.92535573 0.35692415
0.41819907 0.42535573 0.64307585
0.27291264 0.67238895 0.27082566
0.72708736 0.17238895 0.72917434
0.22708736 0.17238895 0.27082566
0.77291264 0.67238895 0.72917434
0.78829765 0.73130895 0.22912121
0.21170235 0.23130895 0.77087879
0.71170235 0.23130895 0.22912121
0.28829765 0.73130895 0.77087879
0.92421944 0.91088329 0.85760333
0.07578056 0.41088329 0.14239667
0.57578056 0.41088329 0.85760333
0.42421944 0.91088329 0.14239667
0.74102221 0.73897949 0.00205425
0.25897779 0.23897949 0.99794575
0.75897779 0.23897949 0.00205425
0.24102221 0.73897949 0.99794575
0.75915617 0.75292853 0.50197967
0.24084383 0.25292853 0.49802033
0.74084383 0.25292853 0.50197967
0.25915617 0.75292853 0.49802033
position of ions in cartesian coordinates (Angst):
0.13359904 0.08674904 1.27462885
5.38256621 2.84707838 15.41446465
2.62448358 2.84707838 1.27462885
2.89168167 0.08674904 15.41446465
5.38086254 0.16099058 7.06864369
0.13530271 2.92131992 9.62044981
2.89338533 2.92131992 7.06864369
2.62277992 0.16099058 9.62044981
2.73418571 5.47527920 4.16930806
2.78197954 2.71494986 12.51978544
0.02389691 2.71494986 4.16930806
5.49226834 5.47527920 12.51978544
5.06493780 2.34824380 5.95674051
0.45122745 5.10857314 10.73235299
3.20931007 5.10857314 5.95674051
2.30685518 2.34824380 10.73235299
1.50543122 3.71202989 4.51983476
4.01073403 0.95170055 12.16925874
1.25265140 0.95170055 4.51983476
4.26351385 3.71202989 12.16925874
4.34838010 4.03730710 3.82382530
1.16778515 1.27697776 12.86526820
3.92586777 1.27697776 3.82382530
1.59029748 4.03730710 12.86526820
5.09814716 5.02867574 14.31262216
0.41801809 2.26834640 2.37647134
3.17610072 2.26834640 14.31262216
2.34006453 5.02867574 2.37647134
4.08760096 4.07965354 0.03428357
1.42856429 1.31932420 16.65480993
4.18664691 1.31932420 0.03428357
1.32951834 4.07965354 16.65480993
4.18763088 4.15666142 8.37758565
1.32853437 1.39633208 8.31150785
4.08661699 1.39633208 8.37758565
1.42954826 4.15666142 8.31150785
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 13703
k-point 2 : 0.2000 0.0000 0.0000 plane waves: 13697
k-point 3 : 0.4000 0.0000 0.0000 plane waves: 13674
k-point 4 : 0.0000 0.2000 0.0000 plane waves: 13701
k-point 5 : 0.2000 0.2000 0.0000 plane waves: 13687
k-point 6 : 0.4000 0.2000 0.0000 plane waves: 13669
k-point 7 : 0.0000 0.4000 0.0000 plane waves: 13668
k-point 8 : 0.2000 0.4000 0.0000 plane waves: 13665
k-point 9 : 0.4000 0.4000 0.0000 plane waves: 13672
k-point 10 : 0.0000 0.0000 0.3333 plane waves: 13686
k-point 11 : 0.2000 0.0000 0.3333 plane waves: 13703
k-point 12 : 0.4000 0.0000 0.3333 plane waves: 13676
k-point 13 : 0.0000 0.2000 0.3333 plane waves: 13716
k-point 14 : 0.2000 0.2000 0.3333 plane waves: 13674
k-point 15 : 0.4000 0.2000 0.3333 plane waves: 13683
k-point 16 : 0.0000 0.4000 0.3333 plane waves: 13672
k-point 17 : 0.2000 0.4000 0.3333 plane waves: 13685
k-point 18 : 0.4000 0.4000 0.3333 plane waves: 13707
maximum and minimum number of plane-waves per node : 228 200
maximum number of plane-waves: 13716
maximum index in each direction:
IXMAX= 10 IYMAX= 10 IZMAX= 31
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
WARNING: aliasing errors must be expected set NGX to 42 to avoid them
WARNING: aliasing errors must be expected set NGY to 42 to avoid them
WARNING: aliasing errors must be expected set NGZ to 126 to avoid them
parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 64308. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 1862. kBytes
fftplans : 1927. kBytes
grid : 1337. kBytes
one-center: 31. kBytes
wavefun : 29151. kBytes
INWAV: cpu time 0.0001: real time 0.0002
initial charge density was supplied:
number of electron 320.0000008 magnetization -0.0000593
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 2345 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.222
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
FEWALD: cpu time 0.0110: real time 0.0123
--------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 0.2208: real time 0.2487
SETDIJ: cpu time 0.2698: real time 0.2702
EDDAV: cpu time 111.3434: real time 111.5107
--------------------------------------------
LOOP: cpu time 111.8569: real time 112.0527
eigenvalue-minimisations : 15272
total energy-change (2. order) :-0.1431282E+04 ( 0.1270888E+16)
number of electron 320.0000008 magnetization -0.0000593
augmentation part 320.0000008 magnetization -0.0000593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.36653879
Ewald energy TEWEN = -25319.96418963
-Hartree energ DENC = -8353.99877862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1302.73238010
PAW double counting = 37833.62908686 -37556.51220625
entropy T*S EENTRO = -0.00433327
eigenvalues EBANDS = -4206.03215667
atomic energy EATOM = 33512.50159304
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1431.28206564 eV
energy without entropy = -1431.27773238 energy(sigma->0) = -1431.27989901
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
EDDAV: cpu time 105.0413: real time 105.3040
--------------------------------------------
LOOP: cpu time 105.0488: real time 105.3129
eigenvalue-minimisations : 15248
total energy-change (2. order) : 0.2014693E+04 (-0.3851382E+04)
number of electron 320.0000008 magnetization -0.0000593
augmentation part 320.0000008 magnetization -0.0000593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.36653879
Ewald energy TEWEN = -25319.96418963
-Hartree energ DENC = -8353.99877862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1302.73238010
PAW double counting = 37833.62908686 -37556.51220625
entropy T*S EENTRO = -0.01091364
eigenvalues EBANDS = -2191.33269197
atomic energy EATOM = 33512.50159304
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 583.41081868 eV
energy without entropy = 583.42173232 energy(sigma->0) = 583.41627550
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
EDDAV: cpu time 91.9554: real time 92.1202
--------------------------------------------
LOOP: cpu time 91.9462: real time 92.1110
eigenvalue-minimisations : 16628
total energy-change (2. order) :-0.7700951E+03 (-0.6928452E+03)
number of electron 320.0000008 magnetization -0.0000593
augmentation part 320.0000008 magnetization -0.0000593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.36653879
Ewald energy TEWEN = -25319.96418963
-Hartree energ DENC = -8353.99877862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1302.73238010
PAW double counting = 37833.62908686 -37556.51220625
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -2961.43873102
atomic energy EATOM = 33512.50159304
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -186.68430673 eV
energy without entropy = -186.68430673 energy(sigma->0) = -186.68430673
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
EDDAV: cpu time 87.1025: real time 87.2687
--------------------------------------------
LOOP: cpu time 87.1052: real time 87.2700
eigenvalue-minimisations : 17998
total energy-change (2. order) :-0.7379045E+02 (-0.7050553E+02)
number of electron 320.0000008 magnetization -0.0000593
augmentation part 320.0000008 magnetization -0.0000593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.36653879
Ewald energy TEWEN = -25319.96418963
-Hartree energ DENC = -8353.99877862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1302.73238010
PAW double counting = 37833.62908686 -37556.51220625
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -3035.22918566
atomic energy EATOM = 33512.50159304
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -260.47476137 eV
energy without entropy = -260.47476137 energy(sigma->0) = -260.47476137
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
EDDAV: cpu time 87.2856: real time 87.4442
--------------------------------------------
LOOP: cpu time 87.2861: real time 87.4447
eigenvalue-minimisations : 17448
total energy-change (2. order) :-0.2784415E+01 (-0.2759661E+01)
number of electron 320.0000008 magnetization -0.0000593
augmentation part 320.0000008 magnetization -0.0000593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.36653879
Ewald energy TEWEN = -25319.96418963
-Hartree energ DENC = -8353.99877862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1302.73238010
PAW double counting = 37833.62908686 -37556.51220625
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -3038.01360040
atomic energy EATOM = 33512.50159304
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -263.25917611 eV
energy without entropy = -263.25917611 energy(sigma->0) = -263.25917611
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
EDDIAG: cpu time 23.5514: real time 23.6416
RMM-DIIS: cpu time 81.6893: real time 81.8079
ORTHCH: cpu time 0.5581: real time 0.5591
--------------------------------------------
LOOP: cpu time 105.8068: real time 106.0180
eigenvalue-minimisations : 20140
total energy-change (2. order) : 0.3950848E+01 ( 0.2740047E+15)
number of electron 320.0000008 magnetization -0.0000593
augmentation part 320.0000008 magnetization -0.0000593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.36653879
Ewald energy TEWEN = -25319.96418963
-Hartree energ DENC = -8353.99877862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1302.73238010
PAW double counting = 37833.62908686 -37556.51220625
entropy T*S EENTRO = -0.00203274
eigenvalues EBANDS = -3034.06072014
atomic energy EATOM = 33512.50159304
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -259.30832859 eV
energy without entropy = -259.30629585 energy(sigma->0) = -259.30731222
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
EDDIAG: cpu time 22.2310: real time 22.2711
RMM-DIIS: cpu time 106.4372: real time 106.5977
ORTHCH: cpu time 0.5771: real time 0.5780
--------------------------------------------
LOOP: cpu time 129.2461: real time 129.4462
eigenvalue-minimisations : 27081
total energy-change (2. order) : 0.2175357E+01 (-0.1979781E-01)
number of electron 320.0000008 magnetization -0.0000593
augmentation part 320.0000008 magnetization -0.0000593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.36653879
Ewald energy TEWEN = -25319.96418963
-Hartree energ DENC = -8353.99877862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1302.73238010
PAW double counting = 37833.62908686 -37556.51220625
entropy T*S EENTRO = -0.00266936
eigenvalues EBANDS = -3031.88472645
atomic energy EATOM = 33512.50159304
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -257.13297152 eV
energy without entropy = -257.13030216 energy(sigma->0) = -257.13163684
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
EDDIAG: cpu time 22.1730: real time 22.2101
RMM-DIIS: cpu time 95.5283: real time 95.7165
ORTHCH: cpu time 0.5699: real time 0.5708
--------------------------------------------
LOOP: cpu time 118.2707: real time 118.4985
eigenvalue-minimisations : 24379
total energy-change (2. order) : 0.2190409E+01 (-0.4817397E-03)
number of electron 320.0000008 magnetization -0.0000593
augmentation part 320.0000008 magnetization -0.0000593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.36653879
Ewald energy TEWEN = -25319.96418963
-Hartree energ DENC = -8353.99877862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1302.73238010
PAW double counting = 37833.62908686 -37556.51220625
entropy T*S EENTRO = -0.00300876
eigenvalues EBANDS = -3029.69397813
atomic energy EATOM = 33512.50159304
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -254.94256260 eV
energy without entropy = -254.93955384 energy(sigma->0) = -254.94105822
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
EDDIAG: cpu time 22.0266: real time 22.0644
RMM-DIIS: cpu time 90.4533: real time 90.5880
ORTHCH: cpu time 0.5617: real time 0.5625
--------------------------------------------
LOOP: cpu time 113.0424: real time 113.2141
eigenvalue-minimisations : 22949
total energy-change (2. order) : 0.2182840E+01 (-0.7638720E-04)
number of electron 320.0000008 magnetization -0.0000593
augmentation part 320.0000008 magnetization -0.0000593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.36653879
Ewald energy TEWEN = -25319.96418963
-Hartree energ DENC = -8353.99877862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1302.73238010
PAW double counting = 37833.62908686 -37556.51220625
entropy T*S EENTRO = -0.00340843
eigenvalues EBANDS = -3027.51073826
atomic energy EATOM = 33512.50159304
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -252.75972240 eV
energy without entropy = -252.75631397 energy(sigma->0) = -252.75801819
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
EDDIAG: cpu time 21.7988: real time 21.8347
RMM-DIIS: cpu time 64.6087: real time 64.7038
ORTHCH: cpu time 0.5653: real time 0.5664
--------------------------------------------
LOOP: cpu time 86.9727: real time 87.1047
eigenvalue-minimisations : 15693
total energy-change (2. order) : 0.1261746E+01 (-0.4893046E-05)
number of electron 320.0000008 magnetization -0.0000593
augmentation part 320.0000008 magnetization -0.0000593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.36653879
Ewald energy TEWEN = -25319.96418963
-Hartree energ DENC = -8353.99877862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1302.73238010
PAW double counting = 37833.62908686 -37556.51220625
entropy T*S EENTRO = -0.00368084
eigenvalues EBANDS = -3026.24871936
atomic energy EATOM = 33512.50159304
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -251.49797591 eV
energy without entropy = -251.49429507 energy(sigma->0) = -251.49613549
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
EDDIAG: cpu time 21.6646: real time 21.7030
RMM-DIIS: cpu time 54.5254: real time 54.6557
ORTHCH: cpu time 0.5740: real time 0.5749
--------------------------------------------
LOOP: cpu time 76.7647: real time 76.9341
eigenvalue-minimisations : 12910
total energy-change (2. order) : 0.1282835E+01 ( 0.1345986E+03)
number of electron 320.0000008 magnetization -0.0000593
augmentation part 320.0000008 magnetization -0.0000593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.36653879
Ewald energy TEWEN = -25319.96418963
-Hartree energ DENC = -8353.99877862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1302.73238010
PAW double counting = 37833.62908686 -37556.51220625
entropy T*S EENTRO = -0.00383147
eigenvalues EBANDS = -3024.96573404
atomic energy EATOM = 33512.50159304
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -250.21514122 eV
energy without entropy = -250.21130975 energy(sigma->0) = -250.21322549
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
EDDIAG: cpu time 21.8065: real time 21.8425
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 172
RMM-DIIS: cpu time 46.9390: real time 47.0096
ORTHCH: cpu time 0.5557: real time 0.5567
--------------------------------------------
LOOP: cpu time 69.3009: real time 69.4085
eigenvalue-minimisations : 10392
total energy-change (2. order) : 0.1294807E+01 ( 0.1821537E+03)
number of electron 320.0000008 magnetization -0.0000593
augmentation part 320.0000008 magnetization -0.0000593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.36653879
Ewald energy TEWEN = -25319.96418963
-Hartree energ DENC = -8353.99877862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1302.73238010
PAW double counting = 37833.62908686 -37556.51220625
entropy T*S EENTRO = -0.00346811
eigenvalues EBANDS = -3023.67129054
atomic energy EATOM = 33512.50159304
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -248.92033437 eV
energy without entropy = -248.91686625 energy(sigma->0) = -248.91860031
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
EDDIAG: cpu time 21.8261: real time 21.8626
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 196
RMM-DIIS: cpu time 44.0519: real time 44.1154
ORTHCH: cpu time 0.5558: real time 0.5567
--------------------------------------------
LOOP: cpu time 66.4336: real time 66.5358
eigenvalue-minimisations : 9165
total energy-change (2. order) : 0.1275499E+01 (-0.2640135E-05)
number of electron 320.0000008 magnetization -0.0000593
augmentation part 320.0000008 magnetization -0.0000593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.36653879
Ewald energy TEWEN = -25319.96418963
-Hartree energ DENC = -8353.99877862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1302.73238010
PAW double counting = 37833.62908686 -37556.51220625
entropy T*S EENTRO = -0.00263924
eigenvalues EBANDS = -3022.39662009
atomic energy EATOM = 33512.50159304
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -247.64483504 eV
energy without entropy = -247.64219580 energy(sigma->0) = -247.64351542
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
EDDIAG: cpu time 22.0810: real time 22.1181
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 173
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 182
RMM-DIIS: cpu time 43.5693: real time 43.6318
ORTHCH: cpu time 0.5999: real time 0.6008
--------------------------------------------
LOOP: cpu time 66.2497: real time 66.3488
eigenvalue-minimisations : 8629
total energy-change (2. order) : 0.1275816E+01 (-0.8930781E-07)
number of electron 320.0000008 magnetization -0.0000593
augmentation part 320.0000008 magnetization -0.0000593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.36653879
Ewald energy TEWEN = -25319.96418963
-Hartree energ DENC = -8353.99877862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1302.73238010
PAW double counting = 37833.62908686 -37556.51220625
entropy T*S EENTRO = -0.00202124
eigenvalues EBANDS = -3021.12142167
atomic energy EATOM = 33512.50159304
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -246.36901862 eV
energy without entropy = -246.36699738 energy(sigma->0) = -246.36800800
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
EDDIAG: cpu time 23.5868: real time 23.6250
RMM-DIIS: cpu time 39.6857: real time 39.7449
ORTHCH: cpu time 0.5560: real time 0.5569
--------------------------------------------
LOOP: cpu time 63.8292: real time 63.9275
eigenvalue-minimisations : 8163
total energy-change (2. order) : 0.1276606E+01 (-0.1865155E-06)
number of electron 320.0000008 magnetization -0.0000593
augmentation part 320.0000008 magnetization -0.0000593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.36653879
Ewald energy TEWEN = -25319.96418963
-Hartree energ DENC = -8353.99877862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1302.73238010
PAW double counting = 37833.62908686 -37556.51220625
entropy T*S EENTRO = -0.00310912
eigenvalues EBANDS = -3019.84372768
atomic energy EATOM = 33512.50159304
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -245.09241250 eV
energy without entropy = -245.08930338 energy(sigma->0) = -245.09085794
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
EDDIAG: cpu time 21.3829: real time 21.4673
RMM-DIIS: cpu time 38.7225: real time 38.7802
ORTHCH: cpu time 0.5755: real time 0.5765
--------------------------------------------
LOOP: cpu time 60.6795: real time 60.8226
eigenvalue-minimisations : 7199
total energy-change (2. order) : 0.1276966E+01 (-0.2385168E-05)
number of electron 320.0000008 magnetization -0.0000593
augmentation part 320.0000008 magnetization -0.0000593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.36653879
Ewald energy TEWEN = -25319.96418963
-Hartree energ DENC = -8353.99877862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1302.73238010
PAW double counting = 37833.62908686 -37556.51220625
entropy T*S EENTRO = -0.00412466
eigenvalues EBANDS = -3018.56574649
atomic energy EATOM = 33512.50159304
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -243.81544686 eV
energy without entropy = -243.81132220 energy(sigma->0) = -243.81338453
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
EDDIAG: cpu time 23.5226: real time 23.5605
RMM-DIIS: cpu time 36.7491: real time 36.8024
ORTHCH: cpu time 0.5457: real time 0.5466
--------------------------------------------
LOOP: cpu time 60.8176: real time 60.9098
eigenvalue-minimisations : 5952
total energy-change (2. order) : 0.1277184E+01 (-0.1437464E-06)
number of electron 320.0000008 magnetization -0.0000593
augmentation part 320.0000008 magnetization -0.0000593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.36653879
Ewald energy TEWEN = -25319.96418963
-Hartree energ DENC = -8353.99877862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1302.73238010
PAW double counting = 37833.62908686 -37556.51220625
entropy T*S EENTRO = -0.00445902
eigenvalues EBANDS = -3017.28822790
atomic energy EATOM = 33512.50159304
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -242.53826264 eV
energy without entropy = -242.53380361 energy(sigma->0) = -242.53603312
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
EDDIAG: cpu time 21.3911: real time 21.4266
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 178
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 168
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 184
RMM-DIIS: cpu time 37.2815: real time 37.3399
ORTHCH: cpu time 0.5787: real time 0.5796
--------------------------------------------
LOOP: cpu time 59.2536: real time 59.3484
eigenvalue-minimisations : 5205
total energy-change (2. order) : 0.1277218E+01 (-0.3453958E-06)
number of electron 320.0000008 magnetization -0.0000593
augmentation part 320.0000008 magnetization -0.0000593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.36653879
Ewald energy TEWEN = -25319.96418963
-Hartree energ DENC = -8353.99877862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1302.73238010
PAW double counting = 37833.62908686 -37556.51220625
entropy T*S EENTRO = -0.00405056
eigenvalues EBANDS = -3016.01141787
atomic energy EATOM = 33512.50159304
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -241.26104414 eV
energy without entropy = -241.25699358 energy(sigma->0) = -241.25901886
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
EDDIAG: cpu time 23.2031: real time 23.2390
RMM-DIIS: cpu time 34.4137: real time 34.4626
ORTHCH: cpu time 0.5567: real time 0.5576
--------------------------------------------
LOOP: cpu time 58.1724: real time 58.2581
eigenvalue-minimisations : 4824
total energy-change (2. order) : 0.1277064E+01 (-0.1524175E-06)
number of electron 320.0000008 magnetization -0.0000593
augmentation part 320.0000008 magnetization -0.0000593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.36653879
Ewald energy TEWEN = -25319.96418963
-Hartree energ DENC = -8353.99877862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1302.73238010
PAW double counting = 37833.62908686 -37556.51220625
entropy T*S EENTRO = -0.00278497
eigenvalues EBANDS = -3014.73561954
atomic energy EATOM = 33512.50159304
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -239.98398022 eV
energy without entropy = -239.98119525 energy(sigma->0) = -239.98258774
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
EDDIAG: cpu time 21.2203: real time 21.2558
RMM-DIIS: cpu time 33.6881: real time 33.7343
ORTHCH: cpu time 0.5716: real time 0.5726
--------------------------------------------
LOOP: cpu time 55.4780: real time 55.5608
eigenvalue-minimisations : 4565
total energy-change (2. order) : 0.1099680E+01 (-0.1463715E-06)
number of electron 320.0000008 magnetization -0.0000593
augmentation part 320.0000008 magnetization -0.0000593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.36653879
Ewald energy TEWEN = -25319.96418963
-Hartree energ DENC = -8353.99877862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1302.73238010
PAW double counting = 37833.62908686 -37556.51220625
entropy T*S EENTRO = -0.00056647
eigenvalues EBANDS = -3013.63815846
atomic energy EATOM = 33512.50159304
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -238.88430063 eV
energy without entropy = -238.88373417 energy(sigma->0) = -238.88401740
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
EDDIAG: cpu time 23.5846: real time 23.6388
RMM-DIIS: cpu time 33.3595: real time 33.4348
ORTHCH: cpu time 0.5572: real time 0.5581
--------------------------------------------
LOOP: cpu time 57.5024: real time 57.6328
eigenvalue-minimisations : 4251
total energy-change (2. order) : 0.3037800E+00 (-0.3876671E-06)
number of electron 320.0000008 magnetization -0.0000593
augmentation part 320.0000008 magnetization -0.0000593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.36653879
Ewald energy TEWEN = -25319.96418963
-Hartree energ DENC = -8353.99877862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1302.73238010
PAW double counting = 37833.62908686 -37556.51220625
entropy T*S EENTRO = -0.00200317
eigenvalues EBANDS = -3013.33294177
atomic energy EATOM = 33512.50159304
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -238.58052065 eV
energy without entropy = -238.57851748 energy(sigma->0) = -238.57951907
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
EDDIAG: cpu time 20.7798: real time 20.8144
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 169
RMM-DIIS: cpu time 32.1405: real time 32.1879
ORTHCH: cpu time 0.5519: real time 0.5527
--------------------------------------------
LOOP: cpu time 53.4751: real time 53.5579
eigenvalue-minimisations : 3969
total energy-change (2. order) : 0.1257523E+01 (-0.1175907E-06)
number of electron 320.0000008 magnetization -0.0000593
augmentation part 320.0000008 magnetization -0.0000593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.36653879
Ewald energy TEWEN = -25319.96418963
-Hartree energ DENC = -8353.99877862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1302.73238010
PAW double counting = 37833.62908686 -37556.51220625
entropy T*S EENTRO = -0.00400037
eigenvalues EBANDS = -3012.07342132
atomic energy EATOM = 33512.50159304
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -237.32299740 eV
energy without entropy = -237.31899703 energy(sigma->0) = -237.32099721
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
EDDIAG: cpu time 23.6913: real time 23.7246
RMM-DIIS: cpu time 33.9258: real time 33.9761
ORTHCH: cpu time 0.5512: real time 0.5522
--------------------------------------------
LOOP: cpu time 58.1685: real time 58.2531
eigenvalue-minimisations : 3926
total energy-change (2. order) :-0.6283943E-01 (-0.4407977E+00)
number of electron 320.0000008 magnetization -0.0000593
augmentation part 320.0000008 magnetization -0.0000593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.36653879
Ewald energy TEWEN = -25319.96418963
-Hartree energ DENC = -8353.99877862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1302.73238010
PAW double counting = 37833.62908686 -37556.51220625
entropy T*S EENTRO = -0.00346453
eigenvalues EBANDS = -3012.13679658
atomic energy EATOM = 33512.50159304
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -237.38583682 eV
energy without entropy = -237.38237229 energy(sigma->0) = -237.38410456
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
EDDIAG: cpu time 20.9405: real time 20.9749
RMM-DIIS: cpu time 31.7757: real time 31.8220
ORTHCH: cpu time 0.5553: real time 0.5562
--------------------------------------------
LOOP: cpu time 53.2704: real time 53.3519
eigenvalue-minimisations : 3582
total energy-change (2. order) :-0.3788973E+00 (-0.4853704E+00)
number of electron 320.0000008 magnetization -0.0000593
augmentation part 320.0000008 magnetization -0.0000593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.36653879
Ewald energy TEWEN = -25319.96418963
-Hartree energ DENC = -8353.99877862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1302.73238010
PAW double counting = 37833.62908686 -37556.51220625
entropy T*S EENTRO = -0.00273491
eigenvalues EBANDS = -3012.51642352
atomic energy EATOM = 33512.50159304
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -237.76473413 eV
energy without entropy = -237.76199923 energy(sigma->0) = -237.76336668
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
EDDIAG: cpu time 23.3441: real time 23.3760
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 180
RMM-DIIS: cpu time 33.8139: real time 33.8626
ORTHCH: cpu time 0.5484: real time 0.5493
--------------------------------------------
LOOP: cpu time 57.7059: real time 57.7874
eigenvalue-minimisations : 3523
total energy-change (2. order) :-0.3257528E+00 (-0.4753759E+00)
number of electron 320.0000008 magnetization -0.0000593
augmentation part 320.0000008 magnetization -0.0000593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.36653879
Ewald energy TEWEN = -25319.96418963
-Hartree energ DENC = -8353.99877862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1302.73238010
PAW double counting = 37833.62908686 -37556.51220625
entropy T*S EENTRO = -0.00120052
eigenvalues EBANDS = -3012.84371066
atomic energy EATOM = 33512.50159304
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -238.09048689 eV
energy without entropy = -238.08928637 energy(sigma->0) = -238.08988663
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
EDDIAG: cpu time 20.8338: real time 20.8899
RMM-DIIS: cpu time 32.1150: real time 32.1911
ORTHCH: cpu time 0.5520: real time 0.5531
--------------------------------------------
LOOP: cpu time 53.5011: real time 53.6344
eigenvalue-minimisations : 3503
total energy-change (2. order) :-0.3112450E-01 (-0.5690576E+00)
number of electron 320.0000008 magnetization -0.0000593
augmentation part 320.0000008 magnetization -0.0000593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.36653879
Ewald energy TEWEN = -25319.96418963
-Hartree energ DENC = -8353.99877862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1302.73238010
PAW double counting = 37833.62908686 -37556.51220625
entropy T*S EENTRO = -0.00273491
eigenvalues EBANDS = -3012.87330078
atomic energy EATOM = 33512.50159304
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -238.12161140 eV
energy without entropy = -238.11887649 energy(sigma->0) = -238.12024394
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
EDDIAG: cpu time 23.3461: real time 23.3887
RMM-DIIS: cpu time 33.8135: real time 33.8726
ORTHCH: cpu time 0.5587: real time 0.5597
--------------------------------------------
LOOP: cpu time 57.7178: real time 57.8206
eigenvalue-minimisations : 3367
total energy-change (2. order) :-0.5011342E-01 (-0.7836529E+00)
number of electron 320.0000008 magnetization -0.0000593
augmentation part 320.0000008 magnetization -0.0000593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.36653879
Ewald energy TEWEN = -25319.96418963
-Hartree energ DENC = -8353.99877862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1302.73238010
PAW double counting = 37833.62908686 -37556.51220625
entropy T*S EENTRO = -0.00105919
eigenvalues EBANDS = -3012.92508991
atomic energy EATOM = 33512.50159304
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -238.17172481 eV
energy without entropy = -238.17066562 energy(sigma->0) = -238.17119522
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
EDDIAG: cpu time 21.1085: real time 21.1464
RMM-DIIS: cpu time 31.5141: real time 31.5673
ORTHCH: cpu time 0.5450: real time 0.5461
--------------------------------------------
LOOP: cpu time 53.1683: real time 53.2606
eigenvalue-minimisations : 3306
total energy-change (2. order) :-0.4260297E+00 (-0.8954793E+00)
number of electron 320.0000008 magnetization -0.0000593
augmentation part 320.0000008 magnetization -0.0000593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.36653879
Ewald energy TEWEN = -25319.96418963
-Hartree energ DENC = -8353.99877862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1302.73238010
PAW double counting = 37833.62908686 -37556.51220625
entropy T*S EENTRO = -0.00172630
eigenvalues EBANDS = -3013.35045254
atomic energy EATOM = 33512.50159304
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -238.59775454 eV
energy without entropy = -238.59602825 energy(sigma->0) = -238.59689140
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
EDDIAG: cpu time 23.1278: real time 23.1651
RMM-DIIS: cpu time 33.9943: real time 34.0487
ORTHCH: cpu time 0.5459: real time 0.5469
--------------------------------------------
LOOP: cpu time 57.6675: real time 57.7603
eigenvalue-minimisations : 3195
total energy-change (2. order) :-0.7973110E-01 ( 0.1130688E+03)
number of electron 320.0000008 magnetization -0.0000593
augmentation part 320.0000008 magnetization -0.0000593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.36653879
Ewald energy TEWEN = -25319.96418963
-Hartree energ DENC = -8353.99877862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1302.73238010
PAW double counting = 37833.62908686 -37556.51220625
entropy T*S EENTRO = -0.00172630
eigenvalues EBANDS = -3013.43018364
atomic energy EATOM = 33512.50159304
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -238.67748565 eV
energy without entropy = -238.67575935 energy(sigma->0) = -238.67662250
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
EDDIAG: cpu time 21.0016: real time 21.0394
RMM-DIIS: cpu time 31.0631: real time 31.1148
ORTHCH: cpu time 0.5459: real time 0.5469
--------------------------------------------
LOOP: cpu time 52.6111: real time 52.7017
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.2664844E+00 (-0.9167907E+00)
number of electron 320.0000008 magnetization -0.0000593
augmentation part 320.0000008 magnetization -0.0000593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.36653879
Ewald energy TEWEN = -25319.96418963
-Hartree energ DENC = -8353.99877862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1302.73238010
PAW double counting = 37833.62908686 -37556.51220625
entropy T*S EENTRO = -0.00056647
eigenvalues EBANDS = -3013.16485904
atomic energy EATOM = 33512.50159304
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -238.41100122 eV
energy without entropy = -238.41043475 energy(sigma->0) = -238.41071799
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
EDDIAG: cpu time 21.7228: real time 21.7693
RMM-DIIS: cpu time 35.6099: real time 35.6608
ORTHCH: cpu time 0.5511: real time 0.5520
--------------------------------------------
LOOP: cpu time 57.8823: real time 57.9806
eigenvalue-minimisations : 3103
total energy-change (2. order) :-0.2197049E+00 (-0.1035629E+01)
number of electron 320.0000008 magnetization -0.0000593
augmentation part 320.0000008 magnetization -0.0000593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.36653879
Ewald energy TEWEN = -25319.96418963
-Hartree energ DENC = -8353.99877862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1302.73238010
PAW double counting = 37833.62908686 -37556.51220625
entropy T*S EENTRO = -0.00105919
eigenvalues EBANDS = -3013.38407124
atomic energy EATOM = 33512.50159304
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -238.63070615 eV
energy without entropy = -238.62964695 energy(sigma->0) = -238.63017655
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
EDDIAG: cpu time 21.0918: real time 21.1284
RMM-DIIS: cpu time 30.6942: real time 30.7369
ORTHCH: cpu time 0.5614: real time 0.5623
--------------------------------------------
LOOP: cpu time 52.3470: real time 52.4273
eigenvalue-minimisations : 3079
total energy-change (2. order) : 0.1332088E+00 ( 0.2045409E+03)
number of electron 320.0000008 magnetization -0.0000593
augmentation part 320.0000008 magnetization -0.0000593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.36653879
Ewald energy TEWEN = -25319.96418963
-Hartree energ DENC = -8353.99877862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1302.73238010
PAW double counting = 37833.62908686 -37556.51220625
entropy T*S EENTRO = -0.00106027
eigenvalues EBANDS = -3013.25086132
atomic energy EATOM = 33512.50159304
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -238.49749730 eV
energy without entropy = -238.49643703 energy(sigma->0) = -238.49696716
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
EDDIAG: cpu time 21.5746: real time 21.6046
RMM-DIIS: cpu time 35.6770: real time 35.7268
ORTHCH: cpu time 0.5635: real time 0.5645
--------------------------------------------
LOOP: cpu time 57.8146: real time 57.8953
eigenvalue-minimisations : 3077
total energy-change (2. order) : 0.1701301E+00 (-0.8969847E+00)
number of electron 320.0000008 magnetization -0.0000593
augmentation part 320.0000008 magnetization -0.0000593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.36653879
Ewald energy TEWEN = -25319.96418963
-Hartree energ DENC = -8353.99877862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1302.73238010
PAW double counting = 37833.62908686 -37556.51220625
entropy T*S EENTRO = -0.00056647
eigenvalues EBANDS = -3013.08122506
atomic energy EATOM = 33512.50159304
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -238.32736724 eV
energy without entropy = -238.32680077 energy(sigma->0) = -238.32708401
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
EDDIAG: cpu time 21.0000: real time 21.0343
RMM-DIIS: cpu time 30.4138: real time 30.4586
ORTHCH: cpu time 0.5628: real time 0.5637
--------------------------------------------
LOOP: cpu time 51.9778: real time 52.0579
eigenvalue-minimisations : 3011
total energy-change (2. order) :-0.1271084E+00 (-0.8618492E+00)
number of electron 320.0000008 magnetization -0.0000593
augmentation part 320.0000008 magnetization -0.0000593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.36653879
Ewald energy TEWEN = -25319.96418963
-Hartree energ DENC = -8353.99877862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1302.73238010
PAW double counting = 37833.62908686 -37556.51220625
entropy T*S EENTRO = -0.00056647
eigenvalues EBANDS = -3013.20833348
atomic energy EATOM = 33512.50159304
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -238.45447566 eV
energy without entropy = -238.45390919 energy(sigma->0) = -238.45419243
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
EDDIAG: cpu time 21.3156: real time 21.3485
RMM-DIIS: cpu time 34.9244: real time 34.9736
ORTHCH: cpu time 0.5672: real time 0.5680
--------------------------------------------
LOOP: cpu time 56.8074: real time 56.8904
eigenvalue-minimisations : 2883
total energy-change (2. order) : 0.2027439E+00 (-0.7247276E+00)
number of electron 320.0000008 magnetization -0.0000593
augmentation part 320.0000008 magnetization -0.0000593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.36653879
Ewald energy TEWEN = -25319.96418963
-Hartree energ DENC = -8353.99877862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1302.73238010
PAW double counting = 37833.62908686 -37556.51220625
entropy T*S EENTRO = -0.00179587
eigenvalues EBANDS = -3013.00436015
atomic energy EATOM = 33512.50159304
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -238.25173173 eV
energy without entropy = -238.24993586 energy(sigma->0) = -238.25083379
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
EDDIAG: cpu time 21.1672: real time 21.2032
RMM-DIIS: cpu time 30.4510: real time 30.4953
ORTHCH: cpu time 0.5806: real time 0.5816
--------------------------------------------
LOOP: cpu time 52.1980: real time 52.2793
eigenvalue-minimisations : 2987
total energy-change (2. order) : 0.6016748E-01 (-0.6390415E+00)
number of electron 320.0000008 magnetization -0.0000593
augmentation part 320.0000008 magnetization -0.0000593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.36653879
Ewald energy TEWEN = -25319.96418963
-Hartree energ DENC = -8353.99877862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1302.73238010
PAW double counting = 37833.62908686 -37556.51220625
entropy T*S EENTRO = -0.00056647
eigenvalues EBANDS = -3012.94542207
atomic energy EATOM = 33512.50159304
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -238.19156425 eV
energy without entropy = -238.19099778 energy(sigma->0) = -238.19128101
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
EDDIAG: cpu time 21.1855: real time 21.2177
RMM-DIIS: cpu time 35.4276: real time 35.4776
ORTHCH: cpu time 0.5626: real time 0.5634
--------------------------------------------
LOOP: cpu time 57.1754: real time 57.2584
eigenvalue-minimisations : 2885
total energy-change (2. order) :-0.1875992E+00 (-0.1014671E+01)
number of electron 320.0000008 magnetization -0.0000593
augmentation part 320.0000008 magnetization -0.0000593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.36653879
Ewald energy TEWEN = -25319.96418963
-Hartree energ DENC = -8353.99877862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1302.73238010
PAW double counting = 37833.62908686 -37556.51220625
entropy T*S EENTRO = -0.00107272
eigenvalues EBANDS = -3013.13251501
atomic energy EATOM = 33512.50159304
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -238.37916344 eV
energy without entropy = -238.37809072 energy(sigma->0) = -238.37862708
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
EDDIAG: cpu time 21.1848: real time 21.2197
RMM-DIIS: cpu time 29.8577: real time 29.9001
ORTHCH: cpu time 0.5605: real time 0.5613
--------------------------------------------
LOOP: cpu time 51.6039: real time 51.6821
eigenvalue-minimisations : 2795
total energy-change (2. order) : 0.2367555E-01 (-0.7399537E+00)
number of electron 320.0000008 magnetization -0.0000593
augmentation part 320.0000008 magnetization -0.0000593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.36653879
Ewald energy TEWEN = -25319.96418963
-Hartree energ DENC = -8353.99877862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1302.73238010
PAW double counting = 37833.62908686 -37556.51220625
entropy T*S EENTRO = -0.00195130
eigenvalues EBANDS = -3013.10796088
atomic energy EATOM = 33512.50159304
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -238.35548789 eV
energy without entropy = -238.35353659 energy(sigma->0) = -238.35451224
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
EDDIAG: cpu time 21.1172: real time 21.1479
RMM-DIIS: cpu time 35.2614: real time 35.3096
ORTHCH: cpu time 0.6059: real time 0.6069
--------------------------------------------
LOOP: cpu time 56.9830: real time 57.0628
eigenvalue-minimisations : 2893
total energy-change (2. order) :-0.2066909E+00 (-0.7209770E+00)
number of electron 320.0000008 magnetization -0.0000593
augmentation part 320.0000008 magnetization -0.0000593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.36653879
Ewald energy TEWEN = -25319.96418963
-Hartree energ DENC = -8353.99877862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1302.73238010
PAW double counting = 37833.62908686 -37556.51220625
entropy T*S EENTRO = -0.00056691
eigenvalues EBANDS = -3013.31603618
atomic energy EATOM = 33512.50159304
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -238.56217880 eV
energy without entropy = -238.56161189 energy(sigma->0) = -238.56189534
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
EDDIAG: cpu time 21.1102: real time 21.1464
RMM-DIIS: cpu time 29.4607: real time 29.5007
ORTHCH: cpu time 0.5701: real time 0.5710
--------------------------------------------
LOOP: cpu time 51.1439: real time 51.2211
eigenvalue-minimisations : 2730
total energy-change (2. order) :-0.2272294E+00 (-0.1005822E+01)
number of electron 320.0000008 magnetization -0.0000593
augmentation part 320.0000008 magnetization -0.0000593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.36653879
Ewald energy TEWEN = -25319.96418963
-Hartree energ DENC = -8353.99877862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1302.73238010
PAW double counting = 37833.62908686 -37556.51220625
entropy T*S EENTRO = -0.00319533
eigenvalues EBANDS = -3013.54063715
atomic energy EATOM = 33512.50159304
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -238.78940819 eV
energy without entropy = -238.78621286 energy(sigma->0) = -238.78781053
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
EDDIAG: cpu time 21.1566: real time 21.1864
RMM-DIIS: cpu time 34.9764: real time 35.0214
ORTHCH: cpu time 0.6037: real time 0.6121
--------------------------------------------
LOOP: cpu time 56.7353: real time 56.8186
eigenvalue-minimisations : 2763
total energy-change (2. order) : 0.3709352E-01 (-0.9666637E+00)
number of electron 320.0000008 magnetization -0.0000593
augmentation part 320.0000008 magnetization -0.0000593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.36653879
Ewald energy TEWEN = -25319.96418963
-Hartree energ DENC = -8353.99877862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1302.73238010
PAW double counting = 37833.62908686 -37556.51220625
entropy T*S EENTRO = -0.00120052
eigenvalues EBANDS = -3013.50553845
atomic energy EATOM = 33512.50159304
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -238.75231468 eV
energy without entropy = -238.75111416 energy(sigma->0) = -238.75171442
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
EDDIAG: cpu time 21.3464: real time 21.3815
RMM-DIIS: cpu time 29.8164: real time 29.8656
ORTHCH: cpu time 0.5676: real time 0.5686
--------------------------------------------
LOOP: cpu time 51.7299: real time 51.8152
eigenvalue-minimisations : 2755
total energy-change (2. order) :-0.3014251E+00 (-0.1032110E+01)
number of electron 320.0000008 magnetization -0.0000593
augmentation part 320.0000008 magnetization -0.0000593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.36653879
Ewald energy TEWEN = -25319.96418963
-Hartree energ DENC = -8353.99877862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1302.73238010
PAW double counting = 37833.62908686 -37556.51220625
entropy T*S EENTRO = -0.00120822
eigenvalues EBANDS = -3013.80695582
atomic energy EATOM = 33512.50159304
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -239.05373975 eV
energy without entropy = -239.05253152 energy(sigma->0) = -239.05313564
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
EDDIAG: cpu time 21.1319: real time 21.1613
RMM-DIIS: cpu time 34.1804: real time 34.2282
ORTHCH: cpu time 0.5831: real time 0.5841
--------------------------------------------
LOOP: cpu time 55.8966: real time 55.9746
eigenvalue-minimisations : 2744
total energy-change (2. order) :-0.2140023E+00 (-0.8390699E+00)
number of electron 320.0000008 magnetization -0.0000593
augmentation part 320.0000008 magnetization -0.0000593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.36653879
Ewald energy TEWEN = -25319.96418963
-Hartree energ DENC = -8353.99877862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1302.73238010
PAW double counting = 37833.62908686 -37556.51220625
entropy T*S EENTRO = -0.00229940
eigenvalues EBANDS = -3014.01986689
atomic energy EATOM = 33512.50159304
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -239.26774200 eV
energy without entropy = -239.26544260 energy(sigma->0) = -239.26659230
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
EDDIAG: cpu time 21.7587: real time 21.7928
RMM-DIIS: cpu time 29.7550: real time 29.7971
ORTHCH: cpu time 0.5588: real time 0.5598
--------------------------------------------
LOOP: cpu time 52.0710: real time 52.1482
eigenvalue-minimisations : 2730
total energy-change (2. order) :-0.3328094E+00 ( 0.1062439E+02)
number of electron 320.0000008 magnetization -0.0000593
augmentation part 320.0000008 magnetization -0.0000593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.36653879
Ewald energy TEWEN = -25319.96418963
-Hartree energ DENC = -8353.99877862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1302.73238010
PAW double counting = 37833.62908686 -37556.51220625
entropy T*S EENTRO = -0.00172630
eigenvalues EBANDS = -3014.35324939
atomic energy EATOM = 33512.50159304
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -239.60055139 eV
energy without entropy = -239.59882510 energy(sigma->0) = -239.59968824
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
EDDIAG: cpu time 21.2385: real time 21.2669
RMM-DIIS: cpu time 33.4664: real time 33.5120
ORTHCH: cpu time 0.6101: real time 0.6113
--------------------------------------------
LOOP: cpu time 55.3174: real time 55.3926
eigenvalue-minimisations : 2778
total energy-change (2. order) :-0.8001995E+00 ( 0.1049258E+02)
number of electron 320.0000008 magnetization -0.0000593
augmentation part 320.0000008 magnetization -0.0000593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.36653879
Ewald energy TEWEN = -25319.96418963
-Hartree energ DENC = -8353.99877862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1302.73238010
PAW double counting = 37833.62908686 -37556.51220625
entropy T*S EENTRO = -0.00319522
eigenvalues EBANDS = -3015.15197996
atomic energy EATOM = 33512.50159304
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -240.40075089 eV
energy without entropy = -240.39755567 energy(sigma->0) = -240.39915328
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
EDDIAG: cpu time 22.1320: real time 22.1675
RMM-DIIS: cpu time 29.5330: real time 29.5735
ORTHCH: cpu time 0.5695: real time 0.5704
--------------------------------------------
LOOP: cpu time 52.2336: real time 52.3105
eigenvalue-minimisations : 2676
total energy-change (2. order) :-0.4268902E+00 ( 0.1851169E+02)
number of electron 320.0000008 magnetization -0.0000593
augmentation part 320.0000008 magnetization -0.0000593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.36653879
Ewald energy TEWEN = -25319.96418963
-Hartree energ DENC = -8353.99877862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1302.73238010
PAW double counting = 37833.62908686 -37556.51220625
entropy T*S EENTRO = -0.00324545
eigenvalues EBANDS = -3015.57881997
atomic energy EATOM = 33512.50159304
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -240.82764113 eV
energy without entropy = -240.82439568 energy(sigma->0) = -240.82601841
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
EDDIAG: cpu time 21.1961: real time 21.2262
RMM-DIIS: cpu time 32.4738: real time 32.5177
ORTHCH: cpu time 0.6157: real time 0.6167
--------------------------------------------
LOOP: cpu time 54.2869: real time 54.3620
eigenvalue-minimisations : 2743
total energy-change (2. order) :-0.5399503E+00 ( 0.1440252E+02)
number of electron 320.0000008 magnetization -0.0000593
augmentation part 320.0000008 magnetization -0.0000593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.36653879
Ewald energy TEWEN = -25319.96418963
-Hartree energ DENC = -8353.99877862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1302.73238010
PAW double counting = 37833.62908686 -37556.51220625
entropy T*S EENTRO = -0.00319522
eigenvalues EBANDS = -3016.11882048
atomic energy EATOM = 33512.50159304
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -241.36759141 eV
energy without entropy = -241.36439619 energy(sigma->0) = -241.36599380
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
EDDIAG: cpu time 22.8332: real time 22.8676
RMM-DIIS: cpu time 29.8751: real time 29.9163
ORTHCH: cpu time 0.5663: real time 0.5673
--------------------------------------------
LOOP: cpu time 53.2747: real time 53.3514
eigenvalue-minimisations : 2666
total energy-change (2. order) : 0.2405452E-01 ( 0.6520730E+02)
number of electron 320.0000008 magnetization -0.0000593
augmentation part 320.0000008 magnetization -0.0000593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.36653879
Ewald energy TEWEN = -25319.96418963
-Hartree energ DENC = -8353.99877862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1302.73238010
PAW double counting = 37833.62908686 -37556.51220625
entropy T*S EENTRO = -0.00382139
eigenvalues EBANDS = -3016.09413979
atomic energy EATOM = 33512.50159304
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -241.34353689 eV
energy without entropy = -241.33971550 energy(sigma->0) = -241.34162619
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
EDDIAG: cpu time 21.3297: real time 21.3573
RMM-DIIS: cpu time 31.5733: real time 31.6152
ORTHCH: cpu time 0.5955: real time 0.5965
--------------------------------------------
LOOP: cpu time 53.4979: real time 53.5683
eigenvalue-minimisations : 2658
total energy-change (2. order) :-0.2505399E+00 (-0.9343290E+00)
number of electron 320.0000008 magnetization -0.0000593
augmentation part 320.0000008 magnetization -0.0000593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.36653879
Ewald energy TEWEN = -25319.96418963
-Hartree energ DENC = -8353.99877862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1302.73238010
PAW double counting = 37833.62908686 -37556.51220625
entropy T*S EENTRO = -0.00382263
eigenvalues EBANDS = -3016.34467848
atomic energy EATOM = 33512.50159304
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -241.59407682 eV
energy without entropy = -241.59025419 energy(sigma->0) = -241.59216551
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
EDDIAG: cpu time 23.3421: real time 23.3797
RMM-DIIS: cpu time 29.9689: real time 30.0082
ORTHCH: cpu time 0.5736: real time 0.5744
--------------------------------------------
LOOP: cpu time 53.8840: real time 53.9618
eigenvalue-minimisations : 2677
total energy-change (2. order) :-0.6495046E+00 ( 0.1451099E+02)
number of electron 320.0000008 magnetization -0.0000593
augmentation part 320.0000008 magnetization -0.0000593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.36653879
Ewald energy TEWEN = -25319.96418963
-Hartree energ DENC = -8353.99877862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1302.73238010
PAW double counting = 37833.62908686 -37556.51220625
entropy T*S EENTRO = -0.00382263
eigenvalues EBANDS = -3016.99418308
atomic energy EATOM = 33512.50159304
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -242.24358142 eV
energy without entropy = -242.23975879 energy(sigma->0) = -242.24167010
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
EDDIAG: cpu time 21.5001: real time 21.5312
RMM-DIIS: cpu time 30.5683: real time 30.6123
ORTHCH: cpu time 0.5984: real time 0.5995
--------------------------------------------
LOOP: cpu time 52.6679: real time 52.7441
eigenvalue-minimisations : 2589
total energy-change (2. order) :-0.4839209E+00 ( 0.1448813E+02)
number of electron 320.0000008 magnetization -0.0000593
augmentation part 320.0000008 magnetization -0.0000593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.36653879
Ewald energy TEWEN = -25319.96418963
-Hartree energ DENC = -8353.99877862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1302.73238010
PAW double counting = 37833.62908686 -37556.51220625
entropy T*S EENTRO = -0.00425098
eigenvalues EBANDS = -3017.47767566
atomic energy EATOM = 33512.50159304
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -242.72750235 eV
energy without entropy = -242.72325137 energy(sigma->0) = -242.72537686
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
EDDIAG: cpu time 23.5276: real time 23.5657
RMM-DIIS: cpu time 30.6567: real time 30.6960
ORTHCH: cpu time 0.5769: real time 0.5778
--------------------------------------------
LOOP: cpu time 54.7612: real time 54.8395
eigenvalue-minimisations : 2748
total energy-change (2. order) :-0.1120585E+01 ( 0.1793615E+02)
number of electron 320.0000008 magnetization -0.0000593
augmentation part 320.0000008 magnetization -0.0000593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.36653879
Ewald energy TEWEN = -25319.96418963
-Hartree energ DENC = -8353.99877862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1302.73238010
PAW double counting = 37833.62908686 -37556.51220625
entropy T*S EENTRO = -0.00442879
eigenvalues EBANDS = -3018.59808318
atomic energy EATOM = 33512.50159304
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -243.84808768 eV
energy without entropy = -243.84365889 energy(sigma->0) = -243.84587328
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
EDDIAG: cpu time 21.4679: real time 21.4994
RMM-DIIS: cpu time 30.3352: real time 30.3744
ORTHCH: cpu time 0.5766: real time 0.5775
--------------------------------------------
LOOP: cpu time 52.3781: real time 52.4498
eigenvalue-minimisations : 2599
total energy-change (2. order) :-0.5222990E+00 ( 0.1792274E+02)
number of electron 320.0000008 magnetization -0.0000593
augmentation part 320.0000008 magnetization -0.0000593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.36653879
Ewald energy TEWEN = -25319.96418963
-Hartree energ DENC = -8353.99877862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1302.73238010
PAW double counting = 37833.62908686 -37556.51220625
entropy T*S EENTRO = -0.00435156
eigenvalues EBANDS = -3019.12045944
atomic energy EATOM = 33512.50159304
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -244.37038671 eV
energy without entropy = -244.36603515 energy(sigma->0) = -244.36821093
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
EDDIAG: cpu time 24.0488: real time 24.0872
RMM-DIIS: cpu time 30.6475: real time 30.6878
ORTHCH: cpu time 0.5808: real time 0.5818
--------------------------------------------
LOOP: cpu time 55.2774: real time 55.3571
eigenvalue-minimisations : 2735
total energy-change (2. order) :-0.6006545E+00 ( 0.1833689E+02)
number of electron 320.0000008 magnetization -0.0000593
augmentation part 320.0000008 magnetization -0.0000593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.36653879
Ewald energy TEWEN = -25319.96418963
-Hartree energ DENC = -8353.99877862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1302.73238010
PAW double counting = 37833.62908686 -37556.51220625
entropy T*S EENTRO = -0.00442879
eigenvalues EBANDS = -3019.72103671
atomic energy EATOM = 33512.50159304
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -244.97104121 eV
energy without entropy = -244.96661241 energy(sigma->0) = -244.96882681
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
EDDIAG: cpu time 21.3560: real time 21.3892
RMM-DIIS: cpu time 30.2144: real time 30.2548
ORTHCH: cpu time 0.5760: real time 0.5770
--------------------------------------------
LOOP: cpu time 52.1462: real time 52.2206
eigenvalue-minimisations : 2762
total energy-change (2. order) :-0.6844756E+00 ( 0.8765297E+02)
number of electron 320.0000008 magnetization -0.0000593
augmentation part 320.0000008 magnetization -0.0000593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.36653879
Ewald energy TEWEN = -25319.96418963
-Hartree energ DENC = -8353.99877862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1302.73238010
PAW double counting = 37833.62908686 -37556.51220625
entropy T*S EENTRO = -0.00445902
eigenvalues EBANDS = -3020.40548206
atomic energy EATOM = 33512.50159304
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -245.65551680 eV
energy without entropy = -245.65105777 energy(sigma->0) = -245.65328728
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
EDDIAG: cpu time 23.1636: real time 23.2014
RMM-DIIS: cpu time 32.9159: real time 32.9575
ORTHCH: cpu time 0.5904: real time 0.5914
--------------------------------------------
LOOP: cpu time 56.6696: real time 56.7501
eigenvalue-minimisations : 2624
total energy-change (2. order) : 0.9026487E-01 ( 0.1831341E+02)
number of electron 320.0000008 magnetization -0.0000593
augmentation part 320.0000008 magnetization -0.0000593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.36653879
Ewald energy TEWEN = -25319.96418963
-Hartree energ DENC = -8353.99877862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1302.73238010
PAW double counting = 37833.62908686 -37556.51220625
entropy T*S EENTRO = -0.00444442
eigenvalues EBANDS = -3020.31523179
atomic energy EATOM = 33512.50159304
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -245.56525192 eV
energy without entropy = -245.56080750 energy(sigma->0) = -245.56302971
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
EDDIAG: cpu time 21.3977: real time 21.4284
RMM-DIIS: cpu time 30.3383: real time 30.3792
ORTHCH: cpu time 0.6110: real time 0.6120
--------------------------------------------
LOOP: cpu time 52.3492: real time 52.4219
eigenvalue-minimisations : 2720
total energy-change (2. order) :-0.6492478E+00 ( 0.1811949E+02)
number of electron 320.0000008 magnetization -0.0000593
augmentation part 320.0000008 magnetization -0.0000593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.36653879
Ewald energy TEWEN = -25319.96418963
-Hartree energ DENC = -8353.99877862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1302.73238010
PAW double counting = 37833.62908686 -37556.51220625
entropy T*S EENTRO = -0.00412466
eigenvalues EBANDS = -3020.96479937
atomic energy EATOM = 33512.50159304
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -246.21449974 eV
energy without entropy = -246.21037508 energy(sigma->0) = -246.21243741
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
EDDIAG: cpu time 21.3924: real time 21.4283
RMM-DIIS: cpu time 35.1622: real time 35.2062
ORTHCH: cpu time 0.5790: real time 0.5802
--------------------------------------------
LOOP: cpu time 57.1342: real time 57.2154
eigenvalue-minimisations : 2696
total energy-change (2. order) : 0.9661305E-01 ( 0.1507600E+03)
number of electron 320.0000008 magnetization -0.0000593
augmentation part 320.0000008 magnetization -0.0000593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.36653879
Ewald energy TEWEN = -25319.96418963
-Hartree energ DENC = -8353.99877862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1302.73238010
PAW double counting = 37833.62908686 -37556.51220625
entropy T*S EENTRO = -0.00452747
eigenvalues EBANDS = -3020.86778351
atomic energy EATOM = 33512.50159304
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -246.11788669 eV
energy without entropy = -246.11335922 energy(sigma->0) = -246.11562295
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
EDDIAG: cpu time 21.1311: real time 21.1872
RMM-DIIS: cpu time 29.4136: real time 29.5037
ORTHCH: cpu time 0.5786: real time 0.5801
--------------------------------------------
LOOP: cpu time 51.1222: real time 51.2701
eigenvalue-minimisations : 2626
total energy-change (2. order) : 0.2234866E+00 ( 0.2962671E+01)
number of electron 320.0000008 magnetization -0.0000593
augmentation part 320.0000008 magnetization -0.0000593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.36653879
Ewald energy TEWEN = -25319.96418963
-Hartree energ DENC = -8353.99877862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1302.73238010
PAW double counting = 37833.62908686 -37556.51220625
entropy T*S EENTRO = -0.00444315
eigenvalues EBANDS = -3020.64438127
atomic energy EATOM = 33512.50159304
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -245.89440012 eV
energy without entropy = -245.88995698 energy(sigma->0) = -245.89217855
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
EDDIAG: cpu time 22.8434: real time 22.9279
RMM-DIIS: cpu time 34.9571: real time 35.0238
ORTHCH: cpu time 0.5838: real time 0.5848
--------------------------------------------
LOOP: cpu time 58.3836: real time 58.5355
eigenvalue-minimisations : 2729
total energy-change (2. order) :-0.6315581E+00 ( 0.1776615E+03)
number of electron 320.0000008 magnetization -0.0000593
augmentation part 320.0000008 magnetization -0.0000593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.36653879
Ewald energy TEWEN = -25319.96418963
-Hartree energ DENC = -8353.99877862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1302.73238010
PAW double counting = 37833.62908686 -37556.51220625
entropy T*S EENTRO = -0.00440283
eigenvalues EBANDS = -3021.27597970
atomic energy EATOM = 33512.50159304
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -246.52595824 eV
energy without entropy = -246.52155541 energy(sigma->0) = -246.52375682
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0856 1.1823 0.7215
(the norm of the test charge is 1.0000)
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spin component 1
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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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4.023 0.005 -0.001 0.011 0.001 5.766 -0.002 0.000
0.005 4.024 0.006 0.001 -0.005 -0.002 5.766 -0.002
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0.011 0.001 0.004 4.029 0.003 -0.004 -0.000 -0.001
0.001 -0.005 -0.002 0.003 4.029 0.000 0.004 0.001
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0.013 -0.000 -0.007 -0.033 0.013 0.001 -0.000 -0.001
pseudopotential strength for first ion, spin component: 2
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4.023 0.005 -0.001 0.011 0.001 5.766 -0.002 0.000
0.005 4.024 0.006 0.001 -0.005 -0.002 5.766 -0.002
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0.011 0.001 0.004 4.029 0.003 -0.004 -0.000 -0.001
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total augmentation occupancy for first ion, spin component: 1
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0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 2.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
total augmentation occupancy for first ion, spin component: 2
0.133 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.133 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.133 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.133 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.133 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.133 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.067 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.067 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.067 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 7.6107: real time 7.6258
FORLOC: cpu time 0.0063: real time 0.0063
FORNL : cpu time 14.1236: real time 14.1447
FORCOR: cpu time 0.2340: real time 0.2364
FORHAR: cpu time 0.0153: real time 0.0154
OFIELD: cpu time 0.0002: real time 0.0002
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -8.29698
E6 (eV) : -4.7943
E8 (eV) : -3.5027
% E8 : 42.22
FORVDW: cpu time 0.5234: real time 0.5331
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 520.00
volume of cell : 508.23
direct lattice vectors reciprocal lattice vectors
5.516165250 0.000000000 0.000000000 0.181285359 0.000000000 0.000000000
0.000000000 5.520658680 0.000000000 0.000000000 0.181137806 0.000000000
0.000000000 0.000000000 16.689093500 0.000000000 0.000000000 0.059919372
length of vectors
5.516165250 5.520658680 16.689093500 0.181285359 0.181137806 0.059919372
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.107E+03 0.740E+02 -.198E+03 -.112E+03 -.795E+02 0.213E+03 0.480E+01 0.538E+01 -.126E+02 0.160E+00 0.340E-01 -.278E+01
-.107E+03 0.740E+02 0.198E+03 0.112E+03 -.795E+02 -.213E+03 -.480E+01 0.538E+01 0.126E+02 -.160E+00 0.340E-01 0.278E+01
-.107E+03 0.740E+02 -.198E+03 0.112E+03 -.795E+02 0.213E+03 -.480E+01 0.538E+01 -.126E+02 -.160E+00 0.340E-01 -.278E+01
0.107E+03 0.740E+02 0.198E+03 -.112E+03 -.795E+02 -.213E+03 0.480E+01 0.538E+01 0.126E+02 0.160E+00 0.340E-01 0.278E+01
-.107E+03 0.790E+02 0.188E+03 0.112E+03 -.844E+02 -.204E+03 -.501E+01 0.535E+01 0.123E+02 -.195E+00 0.683E-01 0.303E+01
0.107E+03 0.790E+02 -.188E+03 -.112E+03 -.844E+02 0.204E+03 0.501E+01 0.535E+01 -.123E+02 0.195E+00 0.683E-01 -.303E+01
0.107E+03 0.790E+02 0.188E+03 -.112E+03 -.844E+02 -.204E+03 0.501E+01 0.535E+01 0.123E+02 0.195E+00 0.683E-01 0.303E+01
-.107E+03 0.790E+02 -.188E+03 0.112E+03 -.844E+02 0.204E+03 -.501E+01 0.535E+01 -.123E+02 -.195E+00 0.683E-01 -.303E+01
-.136E+02 0.171E+02 -.271E+01 0.136E+02 -.172E+02 0.250E+01 0.303E+00 -.170E+01 -.611E-01 -.110E+00 0.781E+00 0.265E+00
0.136E+02 0.171E+02 0.271E+01 -.136E+02 -.172E+02 -.250E+01 -.303E+00 -.170E+01 0.611E-01 0.110E+00 0.781E+00 -.265E+00
0.136E+02 0.171E+02 -.271E+01 -.136E+02 -.172E+02 0.250E+01 -.303E+00 -.170E+01 -.611E-01 0.110E+00 0.781E+00 0.265E+00
-.136E+02 0.171E+02 0.271E+01 0.136E+02 -.172E+02 -.250E+01 0.303E+00 -.170E+01 0.611E-01 -.110E+00 0.781E+00 -.265E+00
-.883E+00 -.157E+02 -.138E+03 -.692E+00 0.152E+02 0.152E+03 0.176E+01 0.591E+00 -.164E+02 -.166E+00 -.278E-01 0.205E+01
0.883E+00 -.157E+02 0.138E+03 0.692E+00 0.152E+02 -.152E+03 -.176E+01 0.591E+00 0.164E+02 0.166E+00 -.278E-01 -.205E+01
0.883E+00 -.157E+02 -.138E+03 0.692E+00 0.152E+02 0.152E+03 -.176E+01 0.591E+00 -.164E+02 0.166E+00 -.278E-01 0.205E+01
-.883E+00 -.157E+02 0.138E+03 -.692E+00 0.152E+02 -.152E+03 0.176E+01 0.591E+00 0.164E+02 -.166E+00 -.278E-01 -.205E+01
-.988E+02 -.181E+02 -.750E+02 0.113E+03 0.235E+02 0.803E+02 -.138E+02 -.471E+01 -.608E+01 -.386E-01 -.274E+00 0.782E+00
0.988E+02 -.181E+02 0.750E+02 -.113E+03 0.235E+02 -.803E+02 0.138E+02 -.471E+01 0.608E+01 0.386E-01 -.274E+00 -.782E+00
0.988E+02 -.181E+02 -.750E+02 -.113E+03 0.235E+02 0.803E+02 0.138E+02 -.471E+01 -.608E+01 0.386E-01 -.274E+00 0.782E+00
-.988E+02 -.181E+02 0.750E+02 0.113E+03 0.235E+02 -.803E+02 -.138E+02 -.471E+01 0.608E+01 -.386E-01 -.274E+00 -.782E+00
0.433E+02 -.883E+02 0.741E+02 -.522E+02 0.100E+03 -.797E+02 0.840E+01 -.112E+02 0.612E+01 0.282E+00 -.109E+00 -.551E+00
-.433E+02 -.883E+02 -.741E+02 0.522E+02 0.100E+03 0.797E+02 -.840E+01 -.112E+02 -.612E+01 -.282E+00 -.109E+00 0.551E+00
-.433E+02 -.883E+02 0.741E+02 0.522E+02 0.100E+03 -.797E+02 -.840E+01 -.112E+02 0.612E+01 -.282E+00 -.109E+00 -.551E+00
0.433E+02 -.883E+02 -.741E+02 -.522E+02 0.100E+03 0.797E+02 0.840E+01 -.112E+02 -.612E+01 0.282E+00 -.109E+00 0.551E+00
-.105E+02 -.579E+01 -.135E+03 0.969E+01 0.470E+01 0.150E+03 0.977E+00 0.112E+01 -.164E+02 -.172E+00 0.518E-02 0.188E+01
0.105E+02 -.579E+01 0.135E+03 -.969E+01 0.470E+01 -.150E+03 -.977E+00 0.112E+01 0.164E+02 0.172E+00 0.518E-02 -.188E+01
0.105E+02 -.579E+01 -.135E+03 -.969E+01 0.470E+01 0.150E+03 -.977E+00 0.112E+01 -.164E+02 0.172E+00 0.518E-02 0.188E+01
-.105E+02 -.579E+01 0.135E+03 0.969E+01 0.470E+01 -.150E+03 0.977E+00 0.112E+01 0.164E+02 -.172E+00 0.518E-02 -.188E+01
-.283E+01 -.148E+02 -.556E+02 0.342E+01 0.189E+02 0.600E+02 -.579E+00 -.422E+01 -.436E+01 -.471E-02 -.138E-01 -.124E+00
0.283E+01 -.148E+02 0.556E+02 -.342E+01 0.189E+02 -.600E+02 0.579E+00 -.422E+01 0.436E+01 0.471E-02 -.138E-01 0.124E+00
0.283E+01 -.148E+02 -.556E+02 -.342E+01 0.189E+02 0.600E+02 0.579E+00 -.422E+01 -.436E+01 0.471E-02 -.138E-01 -.124E+00
-.283E+01 -.148E+02 0.556E+02 0.342E+01 0.189E+02 -.600E+02 -.579E+00 -.422E+01 0.436E+01 -.471E-02 -.138E-01 0.124E+00
0.290E+01 -.144E+02 -.565E+02 -.347E+01 0.186E+02 0.610E+02 0.555E+00 -.414E+01 -.447E+01 0.295E-02 -.404E-01 -.139E+00
-.290E+01 -.144E+02 0.565E+02 0.347E+01 0.186E+02 -.610E+02 -.555E+00 -.414E+01 0.447E+01 -.295E-02 -.404E-01 0.139E+00
-.290E+01 -.144E+02 -.565E+02 0.347E+01 0.186E+02 0.610E+02 -.555E+00 -.414E+01 -.447E+01 -.295E-02 -.404E-01 -.139E+00
0.290E+01 -.144E+02 0.565E+02 -.347E+01 0.186E+02 -.610E+02 0.555E+00 -.414E+01 0.447E+01 0.295E-02 -.404E-01 0.139E+00
-----------------------------------------------------------------------------------------------
-.866E-10 0.525E+02 0.160E-05 -.373E-13 0.355E-14 0.249E-12 -.766E-14 -.541E+02 -.888E-15 0.836E-09 0.169E+01 -.139E-08
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.13360 0.08675 1.27463 -0.054224 -0.000845 0.101469
5.38257 2.84708 15.41446 0.054224 -0.000845 -0.101469
2.62448 2.84708 1.27463 0.054224 -0.000845 0.101469
2.89168 0.08675 15.41446 -0.054224 -0.000845 -0.101469
5.38086 0.16099 7.06864 0.056621 -0.000686 -0.088544
0.13530 2.92132 9.62045 -0.056621 -0.000686 0.088544
2.89339 2.92132 7.06864 -0.056621 -0.000686 -0.088544
2.62278 0.16099 9.62045 0.056621 -0.000686 0.088544
2.73419 5.47528 4.16931 0.136222 -0.936029 -0.009072
2.78198 2.71495 12.51979 -0.136222 -0.936029 0.009072
0.02390 2.71495 4.16931 -0.136222 -0.936029 -0.009072
5.49227 5.47528 12.51979 0.136222 -0.936029 0.009072
5.06494 2.34824 5.95674 0.023531 0.048187 0.015459
0.45123 5.10857 10.73235 -0.023531 0.048187 -0.015459
3.20931 5.10857 5.95674 -0.023531 0.048187 0.015459
2.30686 2.34824 10.73235 0.023531 0.048187 -0.015459
1.50543 3.71203 4.51983 0.202836 0.448489 0.032364
4.01073 0.95170 12.16926 -0.202836 0.448489 -0.032364
1.25265 0.95170 4.51983 -0.202836 0.448489 0.032364
4.26351 3.71203 12.16926 0.202836 0.448489 -0.032364
4.34838 4.03731 3.82383 -0.229152 0.471795 -0.045540
1.16779 1.27698 12.86527 0.229152 0.471795 0.045540
3.92587 1.27698 3.82383 0.229152 0.471795 -0.045540
1.59030 4.03731 12.86527 -0.229152 0.471795 0.045540
5.09815 5.02868 14.31262 0.004179 0.036618 0.019585
0.41802 2.26835 2.37647 -0.004179 0.036618 -0.019585
3.17610 2.26835 14.31262 -0.004179 0.036618 0.019585
2.34006 5.02868 2.37647 0.004179 0.036618 -0.019585
4.08760 4.07965 0.03428 0.012339 -0.040981 -0.031034
1.42856 1.31932 16.65481 -0.012339 -0.040981 0.031034
4.18665 1.31932 0.03428 -0.012339 -0.040981 -0.031034
1.32952 4.07965 16.65481 0.012339 -0.040981 0.031034
4.18763 4.15666 8.37759 -0.015078 -0.026549 -0.027924
1.32853 1.39633 8.31151 0.015078 -0.026549 0.027924
4.08662 1.39633 8.37759 0.015078 -0.026549 -0.027924
1.42955 4.15666 8.31151 -0.015078 -0.026549 0.027924
-----------------------------------------------------------------------------------
total drift: 0.000000 0.097714 0.000002
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -254.8229358208 eV
energy without entropy= -254.8185329871 energy(sigma->0) = -254.82073440
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.2433: real time 0.2437
--------------------------------------------------------------------------------------------------------
LOOP+: cpu time 3878.9504: real time 3885.4697
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 1.535 0.829 9.938 12.302
2 1.535 0.829 9.938 12.301
3 1.535 0.829 9.938 12.301
4 1.534 0.829 9.936 12.299
5 1.536 0.827 9.937 12.300
6 1.535 0.829 9.940 12.303
7 1.535 0.828 9.939 12.302
8 1.535 0.828 9.938 12.301
9 2.243 6.181 2.744 11.168
10 2.241 6.181 2.743 11.166
11 2.242 6.180 2.744 11.167
12 2.242 6.181 2.743 11.166
13 1.268 2.815 0.005 4.088
14 1.268 2.817 0.005 4.090
15 1.268 2.817 0.005 4.090
16 1.268 2.814 0.005 4.087
17 1.263 2.843 0.007 4.113
18 1.259 2.867 0.007 4.133
19 1.259 2.867 0.007 4.133
20 1.263 2.843 0.007 4.113
21 1.260 2.863 0.007 4.130
22 1.264 2.840 0.007 4.110
23 1.264 2.840 0.007 4.111
24 1.260 2.863 0.007 4.130
25 1.268 2.815 0.005 4.087
26 1.268 2.816 0.005 4.089
27 1.268 2.816 0.005 4.089
28 1.268 2.814 0.005 4.087
29 1.270 2.800 0.003 4.073
30 1.270 2.799 0.003 4.072
31 1.270 2.799 0.003 4.071
32 1.270 2.799 0.003 4.072
33 1.269 2.799 0.003 4.071
34 1.270 2.800 0.003 4.072
35 1.269 2.799 0.003 4.071
36 1.270 2.799 0.003 4.071
--------------------------------------------------
tot 51.64 99.09 90.59 241.33
magnetization (x)
# of ion s p d tot
------------------------------------------
1 -0.001 -0.001 -0.021 -0.022
2 -0.001 -0.000 -0.021 -0.022
3 -0.001 -0.000 -0.021 -0.022
4 -0.001 -0.001 -0.023 -0.024
5 -0.001 -0.001 -0.022 -0.023
6 -0.001 -0.000 -0.019 -0.021
7 -0.001 -0.001 -0.020 -0.022
8 -0.002 -0.000 -0.021 -0.023
9 -0.011 -0.033 -0.004 -0.048
10 -0.012 -0.033 -0.004 -0.049
11 -0.011 -0.033 -0.003 -0.048
12 -0.012 -0.033 -0.004 -0.049
13 -0.002 -0.002 -0.000 -0.005
14 -0.002 -0.003 -0.000 -0.005
15 -0.002 -0.003 -0.000 -0.005
16 -0.002 -0.003 -0.000 -0.006
17 -0.003 -0.004 -0.000 -0.007
18 -0.003 -0.004 -0.000 -0.007
19 -0.003 -0.004 -0.000 -0.006
20 -0.003 -0.004 -0.000 -0.007
21 -0.003 -0.004 -0.000 -0.007
22 -0.003 -0.004 -0.000 -0.007
23 -0.003 -0.004 -0.000 -0.006
24 -0.003 -0.004 -0.000 -0.007
25 -0.002 -0.003 -0.000 -0.005
26 -0.002 -0.003 -0.000 -0.005
27 -0.002 -0.003 -0.000 -0.005
28 -0.002 -0.003 -0.000 -0.005
29 -0.002 -0.002 0.000 -0.003
30 -0.002 -0.002 0.000 -0.004
31 -0.002 -0.002 0.000 -0.004
32 -0.002 -0.002 0.000 -0.004
33 -0.003 -0.002 0.000 -0.005
34 -0.002 -0.002 0.000 -0.004
35 -0.003 -0.002 0.000 -0.005
36 -0.002 -0.002 0.000 -0.004
--------------------------------------------------
tot -0.11 -0.21 -0.18 -0.50
total amount of memory used by VASP MPI-rank0 64308. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 1862. kBytes
fftplans : 1927. kBytes
grid : 1337. kBytes
one-center: 31. kBytes
wavefun : 29151. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 3922.048
User time (sec): 2546.429
System time (sec): 1375.618
Elapsed time (sec): 3929.458
Maximum memory used (kb): 172816.
Average memory used (kb): 0.
Minor page faults: 172854
Major page faults: 5
Voluntary context switches: 2299