./Stage_1/DFT OUTCAR.out output for 1007: Bulk_VBiO4_HSE06
Status:
running
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.04.06 20:22:59
running 96 mpi-ranks, on 2 nodes
distrk: each k-point on 96 cores, 1 groups
distr: one band on NCORE= 12 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
LPLANE = .TRUE.
NCORE = 8
NPAR = 8
LSCALU = .FALSE.
NSIM = 4
SYSTEM = Bulk_VBiO4_HSE06
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-08
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
NKREDX = 1
NKREDY = 1
NKREDZ = 1
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 1
NBANDS = 160
ICHARG = 1
LWAVE = .TRUE.
LCHARG = .TRUE.
ADDGRID = .TRUE.
ISMEAR = 0
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.34 1.46 0.73
NPAR = 96
POTCAR: PAW_PBE V_sv 02Aug2007
POTCAR: PAW_PBE Bi_d 06Sep2000
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 !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| The value NCORE = 8 specified in the INCAR file was overwritten, |
| because it was not compatible with the 96 processes available: |
| NCORE = 12 |
| was used instead, please check that this makes sense for your |
| machine. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE V_sv 02Aug2007
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= 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 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 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 <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, 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 V_sv 02Aug2007 :
energy of atom 1 EATOM=-1952.1149
kinetic energy error for atom= 0.0322 (will be added to EATOM!!)
PAW_PBE Bi_d 06Sep2000 :
energy of atom 2 EATOM=-1959.2045
kinetic energy error for atom= 0.0072 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
POSCAR: Bulk_VBiO4_HSE06
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 0.500 0.500 0.000- 14 1.73 16 1.73 17 1.73 20 1.73
2 0.500 0.000 0.250- 10 1.73 11 1.73 13 1.73 15 1.73
3 0.000 0.000 0.500- 9 1.73 12 1.73 22 1.73 24 1.73
4 0.000 0.500 0.750- 18 1.73 19 1.73 21 1.73 23 1.73
5 0.000 0.000 0.000- 14 2.41 16 2.41 17 2.41 20 2.41 10 2.44 11 2.44 21 2.44 23 2.44
6 0.000 0.500 0.250- 10 2.41 11 2.41 13 2.41 15 2.41 9 2.44 14 2.44 12 2.44 16 2.44
7 0.500 0.500 0.500- 9 2.41 12 2.41 22 2.41 24 2.41 18 2.44 19 2.44 13 2.44 15 2.44
8 0.500 0.000 0.750- 18 2.41 19 2.41 21 2.41 23 2.41 17 2.44 22 2.44 20 2.44 24 2.44
9 0.142 0.750 0.420- 3 1.73 7 2.41 6 2.44
10 0.750 0.142 0.170- 2 1.73 6 2.41 5 2.44
11 0.250 0.858 0.170- 2 1.73 6 2.41 5 2.44
12 0.858 0.250 0.420- 3 1.73 7 2.41 6 2.44
13 0.642 0.750 0.330- 2 1.73 6 2.41 7 2.44
14 0.750 0.642 0.080- 1 1.73 5 2.41 6 2.44
15 0.358 0.250 0.330- 2 1.73 6 2.41 7 2.44
16 0.250 0.358 0.080- 1 1.73 5 2.41 6 2.44
17 0.642 0.250 0.920- 1 1.73 5 2.41 8 2.44
18 0.250 0.642 0.670- 4 1.73 8 2.41 7 2.44
19 0.750 0.358 0.670- 4 1.73 8 2.41 7 2.44
20 0.358 0.750 0.920- 1 1.73 5 2.41 8 2.44
21 0.142 0.250 0.830- 4 1.73 8 2.41 5 2.44
22 0.250 0.142 0.580- 3 1.73 7 2.41 8 2.44
23 0.858 0.750 0.830- 4 1.73 8 2.41 5 2.44
24 0.750 0.858 0.580- 3 1.73 7 2.41 8 2.44
LATTYP: Found a simple tetragonal cell.
ALAT = 5.0881869800
C/A-ratio = 2.2602012024
Lattice vectors:
A1 = ( 5.0881869800, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 5.0881869800, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 11.5003263300)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns following result:
LATTYP: Found a body centered tetragonal cell.
ALAT = 5.0881869800
C/A-ratio = 2.2602012024
Lattice vectors:
A1 = ( 2.5440934900, -2.5440934900, -5.7501631650)
A2 = ( -2.5440934900, 2.5440934900, -5.7501631650)
A3 = ( 2.5440934900, 2.5440934900, 5.7501631650)
2 primitive cells build up your supercell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 8 space group operations
(whereof 4 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry S_4 .
The point group associated with its full space group is C_4h.
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns following result:
LATTYP: Found a body centered tetragonal cell.
ALAT = 5.0881869800
C/A-ratio = 2.2602012024
Lattice vectors:
A1 = ( 2.5440934900, -2.5440934900, -5.7501631650)
A2 = ( -2.5440934900, 2.5440934900, -5.7501631650)
A3 = ( 2.5440934900, 2.5440934900, 5.7501631650)
2 primitive cells build up your supercell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 8 space group operations
(whereof 4 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry S_4 .
The point group associated with its full space group is C_4h.
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
Subroutine PRICEL returns following result:
LATTYP: Found a body centered tetragonal cell.
ALAT = 5.0881869800
C/A-ratio = 2.2602012024
Lattice vectors:
A1 = ( 2.5440934900, -2.5440934900, -5.7501631650)
A2 = ( -2.5440934900, 2.5440934900, -5.7501631650)
A3 = ( 2.5440934900, 2.5440934900, 5.7501631650)
2 primitive cells build up your supercell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 8 space group operations
(whereof 4 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The overall configuration has the point symmetry S_4 .
The point group associated with its full space group is C_4h.
Subroutine INISYM returns: Found 8 space group operations
(whereof 4 operations are pure point group operations),
and found 2 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 148.8697
direct lattice vectors reciprocal lattice vectors
2.544093490 -2.544093490 -5.750163165 0.196533658 0.000000000 -0.086954054
-2.544093490 2.544093490 -5.750163165 0.000000000 0.196533658 -0.086954054
2.544093490 2.544093490 5.750163165 0.196533658 0.196533658 0.000000000
length of vectors
6.783008167 6.783008167 6.783008167 0.214910415 0.214910415 0.277940565
position of ions in fractional coordinates (direct lattice)
0.500000000 0.500000000 0.000000000
0.250000000 0.750000000 0.500000000
0.000000000 0.000000000 0.000000000
0.750000000 0.250000000 0.500000000
0.721810350 0.330241720 0.891513030
0.580297320 0.971810350 0.891568630
0.080241720 0.688728690 0.108431370
0.438728690 0.830297320 0.108486970
0.311271310 0.419702680 0.391513030
0.669758280 0.561271310 0.391568630
0.028189650 0.919758280 0.608486970
0.169702680 0.278189650 0.608431370
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 7
4 6
5 17
6 18
7 19
8 20
9 13
10 14
11 15
12 16
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 5 5 3
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.039306732 0.000000000 0.000000000 0.200000000 0.000000000 0.000000000
0.000000000 0.039306732 0.000000000 0.000000000 0.200000000 0.000000000
0.000000000 0.000000000 0.028984685 0.000000000 0.000000000 0.333333333
Length of vectors
0.039306732 0.039306732 0.028984685
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 14 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.200000 0.000000 0.000000 4.000000
0.400000 0.000000 0.000000 4.000000
0.200000 0.200000 0.000000 4.000000
0.400000 0.200000 0.000000 4.000000
-0.400000 0.200000 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 8.000000
0.400000 0.000000 0.333333 8.000000
0.200000 0.200000 0.333333 8.000000
0.400000 0.200000 0.333333 8.000000
-0.400000 0.200000 -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
0.039307 0.000000 0.000000 4.000000
0.078613 0.000000 0.000000 4.000000
0.039307 0.039307 0.000000 4.000000
0.078613 0.039307 0.000000 4.000000
-0.078613 0.039307 0.000000 4.000000
0.078613 0.078613 0.000000 4.000000
0.000000 0.000000 0.028985 2.000000
0.039307 0.000000 0.028985 8.000000
0.078613 0.000000 0.028985 8.000000
0.039307 0.039307 0.028985 8.000000
0.078613 0.039307 0.028985 8.000000
-0.078613 0.039307 -0.028985 8.000000
0.078613 0.078613 0.028985 8.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 14 k-points in BZ NKDIM = 14 number of bands NBANDS= 160
number of dos NEDOS = 301 number of ions NIONS = 24
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 43904
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 52327
dimension x,y,z NGX = 28 NGY = 28 NGZ = 56
dimension x,y,z NGXF= 56 NGYF= 56 NGZF= 112
support grid NGXF= 112 NGYF= 112 NGZF= 224
ions per type = 4 4 16
NGX,Y,Z is equivalent to a cutoff of 9.15, 9.15, 8.10 a.u.
NGXF,Y,Z is equivalent to a cutoff of 18.30, 18.30, 16.19 a.u.
SYSTEM = Bulk_VBiO4_HSE06
POSCAR = Bulk_VBiO4_HSE06
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 1 job : 0-new 1-cont 2-samecut
ICHARG = 1 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
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 8.30 8.30 18.75*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= 0 # of ELM steps
EDIFF = 0.1E-07 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 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 = 2 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 = 0.13E+47 mass= -0.592E-27a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 50.94208.98 16.00
Ionic Valenz
ZVAL = 13.00 15.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.34 1.46 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 208.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
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 = 0.16E-10 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 12.41 83.72
Fermi-wavevector in a.u.,A,eV,Ry = 1.452615 2.745044 28.709520 2.110090
Thomas-Fermi vector in A = 2.569976
Write flags
LWAVE = T write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = T 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
LIBXC = F Libxc
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
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
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
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
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 56
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Gauss-broadening in eV SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 297.74
direct lattice vectors reciprocal lattice vectors
5.088186980 0.000000000 0.000000000 0.196533658 0.000000000 0.000000000
0.000000000 5.088186980 0.000000000 0.000000000 0.196533658 0.000000000
0.000000000 0.000000000 11.500326330 0.000000000 0.000000000 0.086954054
length of vectors
5.088186980 5.088186980 11.500326330 0.196533658 0.196533658 0.086954054
old parameters found on file WAVECAR:
energy-cutoff : 400.00
volume of cell : 304.13
direct lattice vectors reciprocal lattice vectors
5.122105840 0.000000000 0.000000000 0.195232202 0.000000000 0.000000000
0.000000000 5.122105840 0.000000000 0.000000000 0.195232202 0.000000000
0.000000000 0.000000000 11.592129400 0.000000000 0.000000000 0.086265428
length of vectors
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.013
0.03930673 0.00000000 0.00000000 0.053
0.07861346 0.00000000 0.00000000 0.053
0.03930673 0.03930673 0.00000000 0.053
0.07861346 0.03930673 0.00000000 0.053
-0.07861346 0.03930673 0.00000000 0.053
0.07861346 0.07861346 0.00000000 0.053
0.00000000 0.00000000 0.02898468 0.027
0.03930673 0.00000000 0.02898468 0.107
0.07861346 0.00000000 0.02898468 0.107
0.03930673 0.03930673 0.02898468 0.107
0.07861346 0.03930673 0.02898468 0.107
-0.07861346 0.03930673 -0.02898468 0.107
0.07861346 0.07861346 0.02898468 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 0.053
0.40000000 0.00000000 0.00000000 0.053
0.20000000 0.20000000 0.00000000 0.053
0.40000000 0.20000000 0.00000000 0.053
-0.40000000 0.20000000 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 0.107
0.40000000 0.00000000 0.33333333 0.107
0.20000000 0.20000000 0.33333333 0.107
0.40000000 0.20000000 0.33333333 0.107
-0.40000000 0.20000000 -0.33333333 0.107
0.40000000 0.40000000 0.33333333 0.107
position of ions in fractional coordinates (direct lattice)
0.50000000 0.50000000 0.00000000
0.50000000 0.00000000 0.25000000
0.00000000 0.00000000 0.50000000
0.00000000 0.50000000 0.75000000
0.00000000 0.00000000 0.00000000
0.00000000 0.50000000 0.25000000
0.50000000 0.50000000 0.50000000
0.50000000 0.00000000 0.75000000
0.14154083 0.74997220 0.41973048
0.75002780 0.14154083 0.16973048
0.24997220 0.85845917 0.16973048
0.85845917 0.25002780 0.41973048
0.64154083 0.74997220 0.33026952
0.75002780 0.64154083 0.08026952
0.35845917 0.25002780 0.33026952
0.24997220 0.35845917 0.08026952
0.64154083 0.24997220 0.91973048
0.25002780 0.64154083 0.66973048
0.74997220 0.35845917 0.66973048
0.35845917 0.75002780 0.91973048
0.14154083 0.24997220 0.83026952
0.25002780 0.14154083 0.58026952
0.85845917 0.75002780 0.83026952
0.74997220 0.85845917 0.58026952
position of ions in cartesian coordinates (Angst):
2.54409349 2.54409349 0.00000000
2.54409349 0.00000000 2.87508158
0.00000000 0.00000000 5.75016317
0.00000000 2.54409349 8.62524475
0.00000000 0.00000000 0.00000000
0.00000000 2.54409349 2.87508158
2.54409349 2.54409349 5.75016317
2.54409349 0.00000000 8.62524475
0.72018621 3.81599878 4.82703749
3.81628169 0.72018621 1.95195591
1.27190529 4.36800077 1.95195591
4.36800077 1.27218820 4.82703749
3.26427970 3.81599878 3.79820726
3.81628169 3.26427970 0.92312567
1.82390728 1.27218820 3.79820726
1.27190529 1.82390728 0.92312567
3.26427970 1.27190529 10.57720066
1.27218820 3.26427970 7.70211907
3.81599878 1.82390728 7.70211907
1.82390728 3.81628169 10.57720066
0.72018621 1.27190529 9.54837042
1.27218820 0.72018621 6.67328884
4.36800077 3.81628169 9.54837042
3.81599878 4.36800077 6.67328884
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 5425
k-point 2 : 0.2000 0.0000 0.0000 plane waves: 5417
k-point 3 : 0.4000 0.0000 0.0000 plane waves: 5412
k-point 4 : 0.2000 0.2000 0.0000 plane waves: 5406
k-point 5 : 0.4000 0.2000 0.0000 plane waves: 5422
k-point 6 : -0.4000 0.2000 0.0000 plane waves: 5422
k-point 7 : 0.4000 0.4000 0.0000 plane waves: 5382
k-point 8 : 0.0000 0.0000 0.3333 plane waves: 5434
k-point 9 : 0.2000 0.0000 0.3333 plane waves: 5408
k-point 10 : 0.4000 0.0000 0.3333 plane waves: 5416
k-point 11 : 0.2000 0.2000 0.3333 plane waves: 5404
k-point 12 : 0.4000 0.2000 0.3333 plane waves: 5398
k-point 13 : -0.4000 0.2000-0.3333 plane waves: 5398
k-point 14 : 0.4000 0.4000 0.3333 plane waves: 5415
maximum and minimum number of plane-waves per node : 468 437
maximum number of plane-waves: 5434
maximum index in each direction:
IXMAX= 8 IYMAX= 8 IZMAX= 19
IXMIN= -8 IYMIN= -8 IZMIN= -19
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 36 to avoid them
WARNING: aliasing errors must be expected set NGY to 36 to avoid them
WARNING: aliasing errors must be expected set NGZ to 80 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 39539. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 3035. kBytes
fftplans : 988. kBytes
grid : 939. kBytes
one-center: 62. kBytes
wavefun : 4515. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 17 NGY = 17 NGZ = 37
(NGX = 56 NGY = 56 NGZ =112)
gives a total of 10693 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 208.0000000 magnetization 24.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 2454 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.265
Maximum number of real-space cells 3x 3x 2
Maximum number of reciprocal cells 2x 2x 4
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10448
total energy-change (2. order) :-0.2186197E+03 (-0.6750272E+01)
number of electron 208.0000006 magnetization 15.1726609
augmentation part 50.4168534 magnetization 15.4438270
Broyden mixing:
rms(total) = 0.10765E+02 rms(broyden)= 0.10765E+02
rms(prec ) = 0.11327E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 840.76469371
Ewald energy TEWEN = -16641.87894808
-Hartree energ DENC = -5743.95594333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 927.25509085
PAW double counting = 18427.39160689 -18399.36400998
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -2190.16349933
atomic energy EATOM = 22561.33131909
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -218.61969018 eV
energy without entropy = -218.61969018 energy(sigma->0) = -218.61969018
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11211
total energy-change (2. order) : 0.2998413E+02 (-0.1688548E+02)
number of electron 208.0000006 magnetization 11.5367819
augmentation part 57.4822227 magnetization 10.2599258
Broyden mixing:
rms(total) = 0.46688E+01 rms(broyden)= 0.46674E+01
rms(prec ) = 0.61913E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7784
0.7784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 840.76469371
Ewald energy TEWEN = -16641.87894808
-Hartree energ DENC = -5683.44462823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 938.32114387
PAW double counting = 21633.56829938 -21604.96641703
entropy T*S EENTRO = -0.01002752
eigenvalues EBANDS = -2232.32099078
atomic energy EATOM = 22561.33131909
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -188.63555559 eV
energy without entropy = -188.62552807 energy(sigma->0) = -188.63054183
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11660
total energy-change (2. order) :-0.6109776E+01 (-0.4941064E+01)
number of electron 208.0000006 magnetization 5.0657967
augmentation part 49.6684862 magnetization 4.6747949
Broyden mixing:
rms(total) = 0.56280E+01 rms(broyden)= 0.56275E+01
rms(prec ) = 0.62232E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8363
1.2939 0.3787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 840.76469371
Ewald energy TEWEN = -16641.87894808
-Hartree energ DENC = -5903.64780267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 938.78234396
PAW double counting = 22667.13190184 -22635.32399580
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -2021.90484400
atomic energy EATOM = 22561.33131909
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -194.74533195 eV
energy without entropy = -194.74533195 energy(sigma->0) = -194.74533195
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11059
total energy-change (2. order) : 0.1413133E+02 (-0.1420940E+01)
number of electron 208.0000006 magnetization 2.9771343
augmentation part 50.5445029 magnetization 2.8772247
Broyden mixing:
rms(total) = 0.18289E+01 rms(broyden)= 0.18288E+01
rms(prec ) = 0.21423E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0468
1.7808 0.8959 0.4635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 840.76469371
Ewald energy TEWEN = -16641.87894808
-Hartree energ DENC = -5862.78864060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 937.30110261
PAW double counting = 25090.35655355 -25060.47440062
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -2045.22568364
atomic energy EATOM = 22561.33131909
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -180.61400398 eV
energy without entropy = -180.61400398 energy(sigma->0) = -180.61400398
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10958
total energy-change (2. order) : 0.2867403E+01 (-0.4568010E+00)
number of electron 208.0000006 magnetization 2.2437518
augmentation part 51.7364132 magnetization 2.1210549
Broyden mixing:
rms(total) = 0.45124E+00 rms(broyden)= 0.45087E+00
rms(prec ) = 0.47154E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9822
1.6496 0.4621 1.0805 0.7367
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 840.76469371
Ewald energy TEWEN = -16641.87894808
-Hartree energ DENC = -5796.33475606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 934.48046627
PAW double counting = 25653.74361538 -25625.26824244
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -2104.58474885
atomic energy EATOM = 22561.33131909
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -177.74660097 eV
energy without entropy = -177.74660097 energy(sigma->0) = -177.74660097
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12509
total energy-change (2. order) :-0.4655727E-01 (-0.4643049E-01)
number of electron 208.0000006 magnetization 1.3761657
augmentation part 51.8690777 magnetization 1.2971870
Broyden mixing:
rms(total) = 0.27511E+00 rms(broyden)= 0.27509E+00
rms(prec ) = 0.28378E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0777
1.7465 1.7465 0.8395 0.4590 0.5972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 840.76469371
Ewald energy TEWEN = -16641.87894808
-Hartree energ DENC = -5775.71741966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 933.18405374
PAW double counting = 25619.53626020 -25591.20752889
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -2123.80558835
atomic energy EATOM = 22561.33131909
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -177.79315824 eV
energy without entropy = -177.79315824 energy(sigma->0) = -177.79315824
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13235
total energy-change (2. order) :-0.1019723E+00 (-0.1946938E-01)
number of electron 208.0000006 magnetization 0.4534520
augmentation part 51.9349457 magnetization 0.4056250
Broyden mixing:
rms(total) = 0.12190E+00 rms(broyden)= 0.12188E+00
rms(prec ) = 0.13023E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1694
2.0642 2.0642 0.9685 0.8600 0.4605 0.5986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 840.76469371
Ewald energy TEWEN = -16641.87894808
-Hartree energ DENC = -5765.64481964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 932.51890960
PAW double counting = 25671.49490985 -25643.20359762
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -2133.27759741
atomic energy EATOM = 22561.33131909
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -177.89513050 eV
energy without entropy = -177.89513050 energy(sigma->0) = -177.89513050
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13008
total energy-change (2. order) :-0.5154997E-01 (-0.8135803E-02)
number of electron 208.0000006 magnetization 0.0844096
augmentation part 51.9351849 magnetization 0.0606940
Broyden mixing:
rms(total) = 0.55429E-01 rms(broyden)= 0.55410E-01
rms(prec ) = 0.61080E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2331
2.4570 1.6831 1.6831 0.4599 0.9412 0.7874 0.6198
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 840.76469371
Ewald energy TEWEN = -16641.87894808
-Hartree energ DENC = -5767.06279491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 932.64697818
PAW double counting = 25806.18319328 -25777.98920223
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -2131.94191951
atomic energy EATOM = 22561.33131909
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -177.94668047 eV
energy without entropy = -177.94668047 energy(sigma->0) = -177.94668047
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13405
total energy-change (2. order) :-0.7480989E-02 (-0.3004218E-02)
number of electron 208.0000006 magnetization 0.0347216
augmentation part 51.9070536 magnetization 0.0303683
Broyden mixing:
rms(total) = 0.14760E-01 rms(broyden)= 0.14737E-01
rms(prec ) = 0.16355E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2138
2.5505 1.6645 1.6645 1.1993 0.4600 0.7694 0.7694 0.6329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 840.76469371
Ewald energy TEWEN = -16641.87894808
-Hartree energ DENC = -5767.74932003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 932.66769809
PAW double counting = 25851.86990543 -25823.90290831
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -2131.05660135
atomic energy EATOM = 22561.33131909
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -177.95416146 eV
energy without entropy = -177.95416146 energy(sigma->0) = -177.95416146
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14579
total energy-change (2. order) :-0.9745105E-03 (-0.7533369E-03)
number of electron 208.0000006 magnetization 0.0054108
augmentation part 51.9052960 magnetization 0.0052156
Broyden mixing:
rms(total) = 0.74769E-02 rms(broyden)= 0.74629E-02
rms(prec ) = 0.83103E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2799
2.6237 1.8598 1.8598 1.6749 0.4600 0.8634 0.7735 0.7735 0.6305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 840.76469371
Ewald energy TEWEN = -16641.87894808
-Hartree energ DENC = -5767.95817495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 932.67208101
PAW double counting = 25856.54093593 -25828.73674695
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -2130.69029573
atomic energy EATOM = 22561.33131909
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -177.95513597 eV
energy without entropy = -177.95513597 energy(sigma->0) = -177.95513597
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12521
total energy-change (2. order) :-0.1419414E-03 (-0.1184611E-03)
number of electron 208.0000006 magnetization 0.0012357
augmentation part 51.8988284 magnetization 0.0017549
Broyden mixing:
rms(total) = 0.35342E-02 rms(broyden)= 0.35289E-02
rms(prec ) = 0.39165E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2601
2.6662 1.9351 1.9351 1.5963 1.1045 0.4600 0.7699 0.7699 0.6290 0.7351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 840.76469371
Ewald energy TEWEN = -16641.87894808
-Hartree energ DENC = -5768.64420588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 932.70706393
PAW double counting = 25859.48469101 -25831.80108295
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -2129.91880875
atomic energy EATOM = 22561.33131909
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -177.95527791 eV
energy without entropy = -177.95527791 energy(sigma->0) = -177.95527791
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15266
total energy-change (2. order) :-0.2995249E-04 (-0.3109232E-04)
number of electron 208.0000006 magnetization -0.0009474
augmentation part 51.8992233 magnetization -0.0009384
Broyden mixing:
rms(total) = 0.17665E-02 rms(broyden)= 0.17645E-02
rms(prec ) = 0.19299E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2630
2.7803 2.1443 1.7834 1.7834 1.2988 0.4600 0.7957 0.7957 0.7628 0.6444
0.6444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 840.76469371
Ewald energy TEWEN = -16641.87894808
-Hartree energ DENC = -5768.71416020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 932.71328896
PAW double counting = 25859.83081873 -25832.14345380
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -2129.85886627
atomic energy EATOM = 22561.33131909
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -177.95530786 eV
energy without entropy = -177.95530786 energy(sigma->0) = -177.95530786
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13450
total energy-change (2. order) :-0.2668308E-05 (-0.4621309E-05)
number of electron 208.0000006 magnetization -0.0002329
augmentation part 51.9002827 magnetization -0.0002218
Broyden mixing:
rms(total) = 0.57469E-03 rms(broyden)= 0.57439E-03
rms(prec ) = 0.60815E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2717
2.7860 2.3697 1.8126 1.8126 1.3651 1.0207 0.4600 0.8144 0.8144 0.7312
0.6372 0.6372
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 840.76469371
Ewald energy TEWEN = -16641.87894808
-Hartree energ DENC = -5768.58851475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 932.70552933
PAW double counting = 25858.87757921 -25831.18535716
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -2129.98161187
atomic energy EATOM = 22561.33131909
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -177.95531053 eV
energy without entropy = -177.95531053 energy(sigma->0) = -177.95531053
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15358
total energy-change (2. order) :-0.1424767E-05 (-0.9333515E-06)
number of electron 208.0000006 magnetization -0.0000599
augmentation part 51.9007644 magnetization -0.0000485
Broyden mixing:
rms(total) = 0.18901E-03 rms(broyden)= 0.18839E-03
rms(prec ) = 0.20211E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2785
2.7339 2.5879 1.8775 1.8775 1.5424 1.1724 0.4600 0.7843 0.7843 0.8094
0.7409 0.6251 0.6251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 840.76469371
Ewald energy TEWEN = -16641.87894808
-Hartree energ DENC = -5768.56663214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 932.70428678
PAW double counting = 25858.20183569 -25830.50306444
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -2130.00880256
atomic energy EATOM = 22561.33131909
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -177.95531195 eV
energy without entropy = -177.95531195 energy(sigma->0) = -177.95531195
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14739
total energy-change (2. order) :-0.4745780E-06 (-0.1111114E-06)
number of electron 208.0000006 magnetization -0.0001049
augmentation part 51.9006667 magnetization -0.0000870
Broyden mixing:
rms(total) = 0.97278E-04 rms(broyden)= 0.96253E-04
rms(prec ) = 0.10508E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2800
2.8047 2.5758 1.8813 1.8813 1.6399 1.3806 0.9574 0.4600 0.8071 0.8071
0.7755 0.7001 0.6249 0.6249
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 840.76469371
Ewald energy TEWEN = -16641.87894808
-Hartree energ DENC = -5768.57709684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 932.70483512
PAW double counting = 25858.10065245 -25830.39948922
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -2130.00127865
atomic energy EATOM = 22561.33131909
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -177.95531243 eV
energy without entropy = -177.95531243 energy(sigma->0) = -177.95531243
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13987
total energy-change (2. order) :-0.2584275E-06 (-0.2429178E-07)
number of electron 208.0000006 magnetization -0.0000437
augmentation part 51.9007471 magnetization -0.0000358
Broyden mixing:
rms(total) = 0.44706E-04 rms(broyden)= 0.42441E-04
rms(prec ) = 0.49633E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2745
2.8271 2.5786 1.8604 1.8604 1.8676 1.4656 1.0707 0.4600 0.8178 0.8178
0.7837 0.7837 0.6683 0.6281 0.6281
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 840.76469371
Ewald energy TEWEN = -16641.87894808
-Hartree energ DENC = -5768.57617731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 932.70478711
PAW double counting = 25858.12939898 -25830.42724598
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -2130.00314021
atomic energy EATOM = 22561.33131909
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -177.95531269 eV
energy without entropy = -177.95531269 energy(sigma->0) = -177.95531269
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9692
total energy-change (2. order) :-0.7832932E-07 (-0.3552212E-08)
number of electron 208.0000006 magnetization -0.0000144
augmentation part 51.9006944 magnetization -0.0000120
Broyden mixing:
rms(total) = 0.33250E-04 rms(broyden)= 0.30150E-04
rms(prec ) = 0.33083E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2787
2.8480 2.6045 2.1323 1.8565 1.8565 1.3476 1.3476 0.9351 0.4600 0.8210
0.8210 0.7806 0.7457 0.6398 0.6318 0.6318
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 840.76469371
Ewald energy TEWEN = -16641.87894808
-Hartree energ DENC = -5768.57928097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 932.70492342
PAW double counting = 25858.13555808 -25830.43326998
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -2130.00030804
atomic energy EATOM = 22561.33131909
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -177.95531277 eV
energy without entropy = -177.95531277 energy(sigma->0) = -177.95531277
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6813
total energy-change (2. order) :-0.2314118E-07 (-0.9698491E-09)
number of electron 208.0000006 magnetization -0.0000037
augmentation part 51.9007218 magnetization -0.0000039
Broyden mixing:
rms(total) = 0.21529E-04 rms(broyden)= 0.16339E-04
rms(prec ) = 0.18141E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2858
2.8628 2.6345 2.3294 1.8695 1.8695 1.5115 1.3451 1.1039 0.4600 0.8024
0.8024 0.8251 0.8251 0.7141 0.6429 0.6300 0.6300
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 840.76469371
Ewald energy TEWEN = -16641.87894808
-Hartree energ DENC = -5768.57930059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 932.70495069
PAW double counting = 25858.14859057 -25830.44625932
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -2130.00035887
atomic energy EATOM = 22561.33131909
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -177.95531279 eV
energy without entropy = -177.95531279 energy(sigma->0) = -177.95531279
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6755
total energy-change (2. order) :-0.2413071E-07 (-0.6920802E-09)
number of electron 208.0000006 magnetization -0.0000029
augmentation part 51.9007028 magnetization -0.0000023
Broyden mixing:
rms(total) = 0.16515E-04 rms(broyden)= 0.87355E-05
rms(prec ) = 0.96561E-05
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2833
2.8786 2.6288 2.3825 1.8639 1.8639 1.7634 1.4800 1.2012 0.4600 0.8172
0.8172 0.8456 0.8456 0.7254 0.6428 0.6428 0.6320 0.6091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 840.76469371
Ewald energy TEWEN = -16641.87894808
-Hartree energ DENC = -5768.57988082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 932.70497089
PAW double counting = 25858.15060199 -25830.44831705
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -2129.99975254
atomic energy EATOM = 22561.33131909
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -177.95531281 eV
energy without entropy = -177.95531281 energy(sigma->0) = -177.95531281
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6917
total energy-change (2. order) : 0.5013135E-08 (-0.7116407E-09)
number of electron 208.0000006 magnetization -0.0000029
augmentation part 51.9007028 magnetization -0.0000023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 840.76469371
Ewald energy TEWEN = -16641.87894808
-Hartree energ DENC = -5768.57932507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 932.70494553
PAW double counting = 25858.15228295 -25830.44998855
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -2130.00029240
atomic energy EATOM = 22561.33131909
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -177.95531281 eV
energy without entropy = -177.95531281 energy(sigma->0) = -177.95531281
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9956 1.0856 0.7215
(the norm of the test charge is 1.0000)
1 -75.6043 2 -75.6043 3 -75.6043 4 -75.6043 5-104.9293
6-104.9293 7-104.9293 8-104.9293 9 -69.2744 10 -69.2744
11 -69.2744 12 -69.2744 13 -69.2744 14 -69.2744 15 -69.2744
16 -69.2744 17 -69.2744 18 -69.2744 19 -69.2744 20 -69.2744
21 -69.2744 22 -69.2744 23 -69.2744 24 -69.2744
E-fermi : 5.5834 XC(G=0): -11.0405 alpha+bet :-12.6544
Fermi energy: 5.5834163825
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -59.2406 1.00000
3 -59.2406 1.00000
4 -59.2399 1.00000
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68 1.3059 1.00000
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91 3.4314 1.00000
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93 3.5183 1.00000
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95 4.0583 1.00000
96 4.0583 1.00000
97 4.0951 1.00000
98 4.0951 1.00000
99 4.1397 1.00000
100 4.3270 1.00000
101 4.3270 1.00000
102 4.3974 1.00000
103 4.3974 1.00000
104 4.6141 1.00000
105 7.4414 0.00000
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107 8.0030 0.00000
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121 9.7897 0.00000
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131 11.6842 0.00000
132 11.6842 0.00000
133 11.9341 0.00000
134 11.9341 0.00000
135 12.3386 0.00000
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138 15.2614 0.00000
139 15.2950 0.00000
140 15.2950 0.00000
141 16.0203 0.00000
142 16.0204 0.00000
143 16.0401 0.00000
144 16.2604 0.00000
145 18.2296 0.00000
146 18.2895 0.00000
147 18.7274 0.00000
148 18.8036 0.00000
149 18.8715 0.00000
150 18.9029 0.00000
151 19.5580 0.00000
152 19.7675 0.00000
153 19.8013 0.00000
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155 19.9681 0.00000
156 20.3060 0.00000
157 20.4388 0.00000
158 20.6569 0.00000
159 21.6723 0.00000
160 22.3439 0.00000
k-point 2 : 0.2000 0.0000 0.0000
band No. band energies occupation
1 -59.2409 1.00000
2 -59.2406 1.00000
3 -59.2404 1.00000
4 -59.2400 1.00000
5 -33.1990 1.00000
6 -33.1989 1.00000
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85 2.5093 1.00000
86 2.7076 1.00000
87 2.9367 1.00000
88 3.0130 1.00000
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90 3.2477 1.00000
91 3.2570 1.00000
92 3.5668 1.00000
93 3.6324 1.00000
94 3.6654 1.00000
95 3.9298 1.00000
96 3.9338 1.00000
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99 4.2558 1.00000
100 4.3654 1.00000
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102 4.3968 1.00000
103 4.4235 1.00000
104 4.5590 1.00000
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111 8.0993 0.00000
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115 8.8744 0.00000
116 9.0691 0.00000
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118 9.3778 0.00000
119 9.5037 0.00000
120 9.5917 0.00000
121 9.6404 0.00000
122 9.6810 0.00000
123 9.8617 0.00000
124 10.0354 0.00000
125 10.3648 0.00000
126 10.3925 0.00000
127 10.6259 0.00000
128 10.6982 0.00000
129 11.4895 0.00000
130 11.5940 0.00000
131 11.6750 0.00000
132 11.7193 0.00000
133 11.9458 0.00000
134 12.1878 0.00000
135 12.4068 0.00000
136 12.7555 0.00000
137 14.0924 0.00000
138 15.3833 0.00000
139 15.4756 0.00000
140 15.4935 0.00000
141 15.9870 0.00000
142 16.2448 0.00000
143 16.2657 0.00000
144 16.2708 0.00000
145 17.9659 0.00000
146 18.1058 0.00000
147 18.4314 0.00000
148 18.5271 0.00000
149 18.6080 0.00000
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151 19.3328 0.00000
152 19.6638 0.00000
153 19.7482 0.00000
154 19.8141 0.00000
155 19.9545 0.00000
156 20.1105 0.00000
157 20.3346 0.00000
158 20.6053 0.00000
159 20.9552 0.00000
160 21.3559 0.00000
k-point 3 : 0.4000 0.0000 0.0000
band No. band energies occupation
1 -59.2407 1.00000
2 -59.2406 1.00000
3 -59.2403 1.00000
4 -59.2403 1.00000
5 -33.1984 1.00000
6 -33.1982 1.00000
7 -33.1979 1.00000
8 -33.1967 1.00000
9 -33.1962 1.00000
10 -33.1946 1.00000
11 -33.1937 1.00000
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13 -33.1720 1.00000
14 -33.1700 1.00000
15 -33.1657 1.00000
16 -33.1637 1.00000
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28 -16.7725 1.00000
29 -16.7656 1.00000
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31 -16.7529 1.00000
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34 -16.7406 1.00000
35 -16.7328 1.00000
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42 -12.0267 1.00000
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51 -11.3393 1.00000
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75 1.8616 1.00000
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158 20.4733 0.00000
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160 21.3268 0.00000
k-point 4 : 0.2000 0.2000 0.0000
band No. band energies occupation
1 -59.2408 1.00000
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3 -59.2405 1.00000
4 -59.2401 1.00000
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158 20.3869 0.00000
159 21.0930 0.00000
160 21.4403 0.00000
--------------------------------------------------------------------------------------------------------
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
-18.108 11.924 -0.000 0.000 0.000 0.000 -0.000 -0.000
11.924 3.208 0.000 -0.000 -0.000 -0.000 0.000 0.000
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0.000 -0.000 -0.000 -0.000 -30.179 0.000 0.000 9.291
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pseudopotential strength for first ion, spin component: 2
-18.108 11.924 -0.000 0.000 0.000 0.000 -0.000 -0.000
11.924 3.208 0.000 -0.000 -0.000 -0.000 0.000 0.000
-0.000 0.000 -30.179 -0.000 -0.000 9.291 0.000 0.000
0.000 -0.000 -0.000 -30.194 -0.000 0.000 9.302 0.000
0.000 -0.000 -0.000 -0.000 -30.179 0.000 0.000 9.291
0.000 -0.000 9.291 0.000 0.000 4.993 -0.000 -0.000
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-0.000 0.000 0.000 0.000 9.291 -0.000 -0.000 4.993
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total augmentation occupancy for first ion, spin component: 1
1.992 -0.082 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.016 0.000 0.000 0.000 0.000 0.015
-0.082 1.983 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.491 -0.000 0.000 0.000 0.000 0.368
0.000 0.000 1.980 0.000 0.000 -0.073 0.000 -0.000 0.000 -0.034 -0.000 0.055 -0.000 0.000 0.039 -0.000
0.000 0.000 0.000 1.981 0.000 0.000 -0.071 0.000 0.055 -0.000 0.000 -0.000 0.035 -0.063 0.000 0.000
0.000 0.000 -0.000 0.000 1.980 0.000 0.000 -0.073 0.000 0.055 0.000 0.034 0.000 0.000 -0.063 0.000
0.000 0.000 -0.073 0.000 0.000 0.226 0.000 -0.000 0.000 -0.571 -0.000 0.944 0.000 0.000 0.413 0.000
0.000 0.000 0.000 -0.071 0.000 0.000 0.190 0.000 0.937 0.000 0.000 0.000 0.542 -0.686 0.000 0.000
0.000 0.000 -0.000 0.000 -0.073 0.000 0.000 0.226 0.000 0.944 0.000 0.571 0.000 0.000 -0.689 -0.000
0.000 -0.000 0.000 0.055 0.000 0.000 0.937 0.000 14.001 0.000 0.000 -0.000 4.877 -9.983 0.000 0.000
0.000 0.000 -0.034 -0.000 0.055 -0.571 0.000 0.944 0.000 14.308 0.000 0.000 0.000 0.000 -10.186 -0.000
-0.016 -0.491 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 5.242 0.000 -0.000 0.000 -0.000 -3.214
0.000 -0.000 0.055 -0.000 0.034 0.944 0.000 0.571 -0.000 -0.000 0.000 14.308 0.000 0.000 0.000 0.000
0.000 -0.000 -0.000 0.035 0.000 0.000 0.542 0.000 4.877 0.000 -0.000 0.000 8.806 -3.775 0.000 0.000
0.000 0.000 0.000 -0.063 0.000 0.000 -0.686 0.000 -9.983 0.000 -0.000 0.000 -3.775 7.244 0.000 0.000
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0.015 0.368 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -3.214 0.000 0.000 -0.000 -0.000 2.013
0.000 -0.000 -0.063 0.000 -0.039 -0.689 0.000 -0.413 0.000 -0.000 0.000 -10.186 0.000 -0.000 -0.000 0.000
0.000 0.000 0.000 -0.038 0.000 -0.000 -0.403 0.000 -3.777 0.000 0.000 0.000 -5.890 2.940 0.000 -0.000
total augmentation occupancy for first ion, spin component: 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
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) -5.64296
E6 (eV) : -3.3460
E8 (eV) : -2.2969
% E8 : 40.70
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 840.76469 840.76469 840.76469
Ewald -5511.79100 -5511.79100 -5618.34472 -0.00000 0.00000 -0.00000
Hartree 1937.78932 1937.78932 1893.00160 -0.00000 -0.00000 -0.00000
E(xc) -1063.25136 -1063.25136 -1063.63757 -0.00000 0.00000 0.00000
Local -444.30872 -444.30872 -293.80784 -0.00000 -0.00000 0.00000
n-local -114.92257 -112.16754 -116.23221 -0.09624 -0.05418 -0.00117
augment 924.64171 924.64171 926.64955 -0.00357 0.00000 0.00000
Kinetic 3435.09360 3433.12537 3435.62311 2.32203 0.08410 0.00431
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -5.68579 -5.68579 -5.55865 0.00000 0.00000 -0.00000
-------------------------------------------------------------------------------------
Total -1.27671 -1.27671 -1.54204 0.00000 0.00000 0.00000
in kB -6.87018 -6.87018 -8.29791 0.00000 0.00000 0.00000
external pressure = -7.35 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 297.74
direct lattice vectors reciprocal lattice vectors
5.088186980 0.000000000 0.000000000 0.196533658 0.000000000 0.000000000
0.000000000 5.088186980 0.000000000 0.000000000 0.196533658 0.000000000
0.000000000 0.000000000 11.500326330 0.000000000 0.000000000 0.086954054
length of vectors
5.088186980 5.088186980 11.500326330 0.196533658 0.196533658 0.086954054
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.282E-06 -.282E-06 -.182E-08 -.111E-12 0.111E-12 -.639E-13 -.108E-18 -.108E-18 -.694E-17 0.782E-14 0.220E-13 -.151E-12
0.282E-06 0.282E-06 0.183E-08 -.595E-13 0.941E-13 -.426E-13 0.542E-19 0.271E-19 0.694E-17 -.126E-12 -.258E-12 -.265E-12
-.282E-06 -.282E-06 -.182E-08 -.853E-13 0.853E-13 0.142E-12 0.108E-18 -.108E-18 -.694E-17 -.321E-13 0.117E-13 -.967E-13
0.282E-06 0.282E-06 0.183E-08 -.568E-13 0.924E-13 0.114E-12 -.542E-19 0.271E-19 0.694E-17 -.140E-12 -.292E-12 0.109E-12
0.981E-07 0.980E-07 -.629E-09 0.557E-13 -.364E-13 -.156E-12 0.217E-18 0.542E-18 -.139E-16 -.594E-13 0.739E-13 -.615E-13
-.981E-07 -.980E-07 0.629E-09 0.417E-13 -.560E-13 -.853E-13 -.217E-18 -.840E-18 0.278E-16 -.498E-13 -.104E-13 -.265E-12
0.981E-07 0.980E-07 -.625E-09 0.568E-13 -.284E-13 0.568E-13 0.651E-18 0.542E-18 -.139E-16 -.406E-13 0.591E-13 -.372E-13
-.981E-07 -.980E-07 0.633E-09 0.426E-13 -.568E-13 0.142E-12 -.217E-18 -.840E-18 0.278E-16 -.318E-13 -.101E-13 0.181E-12
-.588E+02 0.119E+03 0.868E+02 0.639E+02 -.128E+03 -.955E+02 -.511E+01 0.866E+01 0.872E+01 0.862E-05 -.203E-04 -.115E-04
-.119E+03 -.588E+02 0.868E+02 0.128E+03 0.639E+02 -.955E+02 -.866E+01 -.511E+01 0.872E+01 0.203E-04 0.862E-05 -.115E-04
0.119E+03 0.588E+02 0.868E+02 -.128E+03 -.639E+02 -.955E+02 0.866E+01 0.511E+01 0.872E+01 -.203E-04 -.862E-05 -.115E-04
0.588E+02 -.119E+03 0.868E+02 -.639E+02 0.128E+03 -.955E+02 0.511E+01 -.866E+01 0.872E+01 -.862E-05 0.203E-04 -.115E-04
-.588E+02 0.119E+03 -.868E+02 0.639E+02 -.128E+03 0.955E+02 -.511E+01 0.866E+01 -.872E+01 0.862E-05 -.203E-04 0.115E-04
-.119E+03 -.588E+02 -.868E+02 0.128E+03 0.639E+02 0.955E+02 -.866E+01 -.511E+01 -.872E+01 0.203E-04 0.862E-05 0.115E-04
0.588E+02 -.119E+03 -.868E+02 -.639E+02 0.128E+03 0.955E+02 0.511E+01 -.866E+01 -.872E+01 -.862E-05 0.203E-04 0.115E-04
0.119E+03 0.588E+02 -.868E+02 -.128E+03 -.639E+02 0.955E+02 0.866E+01 0.511E+01 -.872E+01 -.203E-04 -.862E-05 0.115E-04
-.588E+02 0.119E+03 0.868E+02 0.639E+02 -.128E+03 -.955E+02 -.511E+01 0.866E+01 0.872E+01 0.862E-05 -.203E-04 -.115E-04
-.119E+03 -.588E+02 0.868E+02 0.128E+03 0.639E+02 -.955E+02 -.866E+01 -.511E+01 0.872E+01 0.203E-04 0.862E-05 -.115E-04
0.119E+03 0.588E+02 0.868E+02 -.128E+03 -.639E+02 -.955E+02 0.866E+01 0.511E+01 0.872E+01 -.203E-04 -.862E-05 -.115E-04
0.588E+02 -.119E+03 0.868E+02 -.639E+02 0.128E+03 -.955E+02 0.511E+01 -.866E+01 0.872E+01 -.862E-05 0.203E-04 -.115E-04
-.588E+02 0.119E+03 -.868E+02 0.639E+02 -.128E+03 0.955E+02 -.511E+01 0.866E+01 -.872E+01 0.862E-05 -.203E-04 0.115E-04
-.119E+03 -.588E+02 -.868E+02 0.128E+03 0.639E+02 0.955E+02 -.866E+01 -.511E+01 -.872E+01 0.203E-04 0.862E-05 0.115E-04
0.588E+02 -.119E+03 -.868E+02 -.639E+02 0.128E+03 0.955E+02 0.511E+01 -.866E+01 -.872E+01 -.862E-05 0.203E-04 0.115E-04
0.119E+03 0.588E+02 -.868E+02 -.128E+03 -.639E+02 0.955E+02 0.866E+01 0.511E+01 -.872E+01 -.203E-04 -.862E-05 0.115E-04
-----------------------------------------------------------------------------------------------
0.124E-11 0.894E-11 0.363E-10 -.995E-13 -.853E-13 -.142E-12 0.355E-14 0.888E-15 0.000E+00 -.586E-12 -.295E-12 -.611E-12
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.54409 2.54409 0.00000 0.000000 -0.000000 -0.000000
2.54409 0.00000 2.87508 0.000000 -0.000000 -0.000000
0.00000 0.00000 5.75016 0.000000 -0.000000 -0.000000
0.00000 2.54409 8.62524 0.000000 -0.000000 -0.000000
0.00000 0.00000 0.00000 0.000000 -0.000000 -0.000000
0.00000 2.54409 2.87508 0.000000 -0.000000 -0.000000
2.54409 2.54409 5.75016 0.000000 -0.000000 -0.000000
2.54409 0.00000 8.62524 0.000000 -0.000000 -0.000000
0.72019 3.81600 4.82704 0.010819 0.006393 0.008752
3.81628 0.72019 1.95196 -0.006393 0.010819 0.008752
1.27191 4.36800 1.95196 0.006393 -0.010819 0.008752
4.36800 1.27219 4.82704 -0.010819 -0.006393 0.008752
3.26428 3.81600 3.79821 0.010819 0.006393 -0.008752
3.81628 3.26428 0.92313 -0.006393 0.010819 -0.008752
1.82391 1.27219 3.79821 -0.010819 -0.006393 -0.008752
1.27191 1.82391 0.92313 0.006393 -0.010819 -0.008752
3.26428 1.27191 10.57720 0.010819 0.006393 0.008752
1.27219 3.26428 7.70212 -0.006393 0.010819 0.008752
3.81600 1.82391 7.70212 0.006393 -0.010819 0.008752
1.82391 3.81628 10.57720 -0.010819 -0.006393 0.008752
0.72019 1.27191 9.54837 0.010819 0.006393 -0.008752
1.27219 0.72019 6.67329 -0.006393 0.010819 -0.008752
4.36800 3.81628 9.54837 -0.010819 -0.006393 -0.008752
3.81600 4.36800 6.67329 0.006393 -0.010819 -0.008752
-----------------------------------------------------------------------------------
total drift: 0.000000 0.000000 0.000000
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -183.5982683810 eV
energy without entropy= -183.5982683810 energy(sigma->0) = -183.59826838
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
writing wavefunctions
volume of typ 1: 13.5 %
volume of typ 2: 17.5 %
volume of typ 3: 8.8 %
total charge
# of ion s p d tot
------------------------------------------
1 2.358 6.520 3.231 12.109
2 2.358 6.520 3.231 12.109
3 2.358 6.520 3.231 12.109
4 2.358 6.520 3.231 12.109
5 1.583 0.706 9.967 12.256
6 1.583 0.706 9.967 12.256
7 1.583 0.706 9.967 12.256
8 1.583 0.706 9.967 12.256
9 1.278 2.819 0.005 4.103
10 1.278 2.825 0.005 4.108
11 1.278 2.825 0.005 4.107
12 1.278 2.820 0.005 4.103
13 1.278 2.820 0.005 4.103
14 1.278 2.825 0.005 4.107
15 1.278 2.819 0.005 4.103
16 1.278 2.825 0.005 4.108
17 1.278 2.819 0.005 4.103
18 1.278 2.825 0.005 4.108
19 1.278 2.825 0.005 4.107
20 1.278 2.820 0.005 4.103
21 1.278 2.820 0.005 4.103
22 1.278 2.825 0.005 4.107
23 1.278 2.819 0.005 4.103
24 1.278 2.825 0.005 4.108
--------------------------------------------------
tot 36.21 74.06 52.87 163.14
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.000 0.000 0.000 0.000
2 0.000 0.000 0.000 0.000
3 0.000 0.000 0.000 0.000
4 0.000 0.000 0.000 0.000
5 -0.000 0.000 0.000 0.000
6 -0.000 0.000 0.000 0.000
7 -0.000 0.000 0.000 0.000
8 -0.000 0.000 0.000 0.000
9 0.000 -0.000 0.000 -0.000
10 0.000 -0.000 0.000 -0.000
11 -0.000 -0.000 0.000 -0.000
12 0.000 -0.000 0.000 -0.000
13 0.000 -0.000 0.000 -0.000
14 0.000 -0.000 0.000 -0.000
15 0.000 -0.000 0.000 -0.000
16 0.000 -0.000 0.000 -0.000
17 0.000 -0.000 0.000 -0.000
18 0.000 -0.000 0.000 -0.000
19 0.000 -0.000 0.000 -0.000
20 -0.000 -0.000 0.000 -0.000
21 0.000 -0.000 0.000 -0.000
22 0.000 -0.000 0.000 -0.000
23 0.000 -0.000 0.000 -0.000
24 0.000 -0.000 0.000 -0.000
--------------------------------------------------
tot -0.00 -0.00 0.00 0.00
total amount of memory used by VASP MPI-rank0 39539. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 3035. kBytes
fftplans : 988. kBytes
grid : 939. kBytes
one-center: 62. kBytes
wavefun : 4515. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 94.685
User time (sec): 80.417
System time (sec): 14.268
Elapsed time (sec): 95.789
Maximum memory used (kb): 122016.
Average memory used (kb): N/A
Minor page faults: 36193
Major page faults: 0
Voluntary context switches: 7213