vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.12.04 08:18:56
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
LHFCALC = .TRUE.
HFSCREEN = 0.2
PRECFOCK = Normal
ALGO = Damped
TIME = 0.4
LMAXFOCK = 4
NKREDX = 1
NKREDY = 1
NKREDZ = 1
ISPIN = 2
INIWAV = 1
ISTART = 1
ICHARG = 0
LWAVE = .TRUE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 0.72 0.32
NPAR = 4
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
-----------------------------------------------------------------------------
| |
| 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. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 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
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 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
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential 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
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 2 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
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 0.384 0.423 0.541- 6 1.36 5 1.36 10 1.36 2 1.54
2 0.436 0.571 0.436- 11 1.11 4 1.39 1 1.54 3 1.54
3 0.572 0.541 0.349- 9 1.35 8 1.36 7 1.36 2 1.54
4 0.342 0.607 0.314- 2 1.39
5 0.263 0.464 0.607- 1 1.36
6 0.368 0.282 0.449- 1 1.36
7 0.607 0.682 0.264- 3 1.36
8 0.669 0.509 0.462- 3 1.36
9 0.567 0.414 0.238- 3 1.35
10 0.469 0.388 0.668- 1 1.36
11 0.447 0.680 0.520- 2 1.11
12 0.524 0.959 0.470-
LATTYP: Found a simple tetragonal cell.
ALAT = 8.0000000000
C/A-ratio = 1.2500000000
Lattice vectors:
A1 = ( 0.0000000000, 8.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 8.0000000000)
A3 = ( 10.0000000000, 0.0000000000, 0.0000000000)
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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The overall configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 640.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 8.000000000 0.000000000 0.000000000 0.125000000 0.000000000
0.000000000 0.000000000 8.000000000 0.000000000 0.000000000 0.125000000
length of vectors
10.000000000 8.000000000 8.000000000 0.100000000 0.125000000 0.125000000
position of ions in fractional coordinates (direct lattice)
0.383936490 0.422575160 0.540762420
0.436157060 0.570547500 0.435868220
0.571750770 0.541388760 0.348553440
0.341935370 0.606504310 0.314084910
0.263401630 0.463504830 0.607263370
0.367809170 0.281746720 0.448711430
0.606940280 0.682011650 0.263845090
0.668968030 0.508737310 0.462495560
0.567128850 0.413634720 0.237821350
0.469104530 0.388412530 0.668494050
0.447102350 0.679641030 0.519537670
0.524155620 0.959369850 0.470404160
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.050000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.062500000 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.062500000 0.000000000 0.000000000 0.500000000
Length of vectors
0.050000000 0.062500000 0.062500000
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 8 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.500000 0.000000 1.000000
0.500000 0.000000 0.500000 1.000000
0.000000 0.500000 0.500000 1.000000
0.500000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.050000 0.000000 0.000000 1.000000
0.000000 0.062500 0.000000 1.000000
0.000000 0.000000 0.062500 1.000000
0.050000 0.062500 0.000000 1.000000
0.050000 0.000000 0.062500 1.000000
0.000000 0.062500 0.062500 1.000000
0.050000 0.062500 0.062500 1.000000
Subroutine IBZKPT_HF returns following result:
==============================================
Found 8 k-points in 1st BZ
the following 8 k-points will be used (e.g. in the exchange kernel)
Following reciprocal coordinates: # in IRBZ
0.000000 0.000000 0.000000 0.12500000 1 t-inv F
0.500000 0.000000 0.000000 0.12500000 2 t-inv F
0.000000 0.500000 0.000000 0.12500000 3 t-inv F
0.000000 0.000000 0.500000 0.12500000 4 t-inv F
0.500000 0.500000 0.000000 0.12500000 5 t-inv F
0.500000 0.000000 0.500000 0.12500000 6 t-inv F
0.000000 0.500000 0.500000 0.12500000 7 t-inv F
0.500000 0.500000 0.500000 0.12500000 8 t-inv F
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 44
number of dos NEDOS = 301 number of ions NIONS = 12
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 80000
max r-space proj IRMAX = 1427 max aug-charges IRDMAX= 1789
dimension x,y,z NGX = 50 NGY = 40 NGZ = 40
dimension x,y,z NGXF= 100 NGYF= 80 NGZF= 80
support grid NGXF= 100 NGYF= 80 NGZF= 80
ions per type = 3 7 2
NGX,Y,Z is equivalent to a cutoff of 8.31, 8.31, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.62, 16.62 a.u.
SYSTEM = No title
POSCAR = No title
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 = 0 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. 16.31 13.05 13.05*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= 0 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T 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 = -0.00050 -0.00050 -0.00050
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 = 3 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= -0.229E-26a.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 = 12.01 19.00 1.00
Ionic Valenz
ZVAL = 4.00 7.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.77 0.72 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 63.0000 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 = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 53 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 = 0.57E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 53.33 359.91
Fermi-wavevector in a.u.,A,eV,Ry = 0.755895 1.428435 7.774067 0.571378
Thomas-Fermi vector in A = 1.853893
Write flags
LWAVE = T 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
EXXOEP = 0 0=HF, 1=EXX-LHF (local Hartree Fock) 2=EXX OEP
LHFCALC = T Hartree Fock is set to
LSYMGRAD= F symmetrize gradient (conserves proper symmetry)
PRECFOCK=normal Normal, Fast or Accurate (Low or Medium for compatibility)
LRHFCALC= F long range Hartree Fock
LRSCOR = F long range correlation only (use DFT for short range part)
LTHOMAS = F Thomas Fermi screening in HF
LMODELHF= F short range full HF, long range fraction AEXX
ENCUT4O = -1.0 cutoff for four orbital integrals eV
LMAXFOCK= 4 L truncation for augmentation on plane wave grid
LMAXFOCKAE= -1 L truncation for all-electron charge restoration on plane wave grid
NMAXFOCKAE= 1 number of basis functions for all-electron charge restoration
LFOCKAEDFT= F apply the AE augmentation even for DFT
NKREDX = 1 reduce k-point grid by
NKREDY = 1 reduce k-point grid by
NKREDZ = 1 reduce k-point grid by
SHIFTRED= F shift reduced grid of Gamma
HFKIDENT= F idential grid for each k-point
ODDONLY = F use only odd q-grid points
EVENONLY= F use only even q-grid points
HFALPHA = -1.0000 decay constant for conv. correction
MCALPHA = 0.0000 extent of test-charge in conv. correction in multipole expansion
AEXX = 0.2500 exact exchange contribution
HFSCREEN= 0.2000 screening length (either q_TF or 0.3 A-1)
HFSCREENC= 0.2000 screening length for correlation (either q_TF or 0.3 A-1)
HFRCUT = 0.0000 spherical cutoff for potential kernel
ALDAX = 0.7500 LDA exchange part
AGGAX = 0.7500 GGA exchange part
ALDAC = 1.0000 LDA correlation
AGGAC = 1.0000 GGA correlation
NBANDSGWLOW= 1 first orbital included in HF term
ENCUTFOCK= -1.0 apply spherical cutoff to Coloumb kernel
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 will be updated during run
spin polarized calculation
Conjugate gradient for all bands (Freysoldt, et al. PRB 79, 241103 (2009))
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 12
real space projection scheme for non local part
use partial core corrections
no Harris-corrections to forces
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 640.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 8.000000000 0.000000000 0.000000000 0.125000000 0.000000000
0.000000000 0.000000000 8.000000000 0.000000000 0.000000000 0.125000000
length of vectors
10.000000000 8.000000000 8.000000000 0.100000000 0.125000000 0.125000000
old parameters found on file WAVECAR:
energy-cutoff : 400.00
volume of cell : 640.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 8.000000000 0.000000000 0.000000000 0.125000000 0.000000000
0.000000000 0.000000000 8.000000000 0.000000000 0.000000000 0.125000000
length of vectors
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.05000000 0.00000000 0.00000000 0.125
0.00000000 0.06250000 0.00000000 0.125
0.00000000 0.00000000 0.06250000 0.125
0.05000000 0.06250000 0.00000000 0.125
0.05000000 0.00000000 0.06250000 0.125
0.00000000 0.06250000 0.06250000 0.125
0.05000000 0.06250000 0.06250000 0.125
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.50000000 0.00000000 0.00000000 0.125
0.00000000 0.50000000 0.00000000 0.125
0.00000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.00000000 0.125
0.50000000 0.00000000 0.50000000 0.125
0.00000000 0.50000000 0.50000000 0.125
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.38393649 0.42257516 0.54076242
0.43615706 0.57054750 0.43586822
0.57175077 0.54138876 0.34855344
0.34193537 0.60650431 0.31408491
0.26340163 0.46350483 0.60726337
0.36780917 0.28174672 0.44871143
0.60694028 0.68201165 0.26384509
0.66896803 0.50873731 0.46249556
0.56712885 0.41363472 0.23782135
0.46910453 0.38841253 0.66849405
0.44710235 0.67964103 0.51953767
0.52415562 0.95936985 0.47040416
position of ions in cartesian coordinates (Angst):
3.83936490 3.38060128 4.32609936
4.36157060 4.56438000 3.48694576
5.71750770 4.33111008 2.78842752
3.41935370 4.85203448 2.51267928
2.63401630 3.70803864 4.85810696
3.67809170 2.25397376 3.58969144
6.06940280 5.45609320 2.11076072
6.68968030 4.06989848 3.69996448
5.67128850 3.30907776 1.90257080
4.69104530 3.10730024 5.34795240
4.47102350 5.43712824 4.15630136
5.24155620 7.67495880 3.76323328
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 11633
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 11592
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 11586
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 11586
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 11620
k-point 6 : 0.5000 0.0000 0.5000 plane waves: 11620
k-point 7 : 0.0000 0.5000 0.5000 plane waves: 11700
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 11608
maximum and minimum number of plane-waves per node : 11700 11586
maximum number of plane-waves: 11700
maximum index in each direction:
IXMAX= 16 IYMAX= 13 IZMAX= 13
IXMIN= -16 IYMIN= -13 IZMIN= -13
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 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 54 to avoid them
WARNING: aliasing errors must be expected set NGZ to 54 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
Radii for the augmentation spheres in the non-local exchange
for species 1 augmentation radius 0.874 (default was 0.699)
energy cutoff for augmentation 1600.0
for species 2 augmentation radius 0.896 (default was 0.717)
energy cutoff for augmentation 1600.0
for species 3 augmentation radius 0.650 (default was 0.520)
energy cutoff for augmentation 1600.0
SETUP_FOCK is finished
total amount of memory used by VASP MPI-rank0 158041. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1663. kBytes
fftplans : 5842. kBytes
grid : 20832. kBytes
one-center: 73. kBytes
HF : 13. kBytes
wavefun : 99618. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 27 NGZ = 27
(NGX =100 NGY = 80 NGZ = 80)
gives a total of 24057 points
charge density for first step will be calculated from the start-wavefunctions
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1350
Maximum index for augmentation-charges 399 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
initial charge from wavefunction
First call to EWALD: gamma= 0.206
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 3x 3
--------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.7661744E+02 (-0.2218928E+00)
number of electron 63.0000080 magnetization 0.9999996
augmentation part 9.1666562 magnetization 0.0171331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1652.85879808
-Hartree energ DENC = -6082.32999942
-exchange EXHF = 209.86778272
-V(xc)+E(xc) XCENC = 237.32805229
PAW double counting = 5737.52117740 -5763.72693984
entropy T*S EENTRO = 0.00591160
eigenvalues EBANDS = -1151.33671686
atomic energy EATOM = 5059.36141752
---------------------------------------------------
free energy TOTEN = -76.61744115 eV
energy without entropy = -76.62335275 energy(sigma->0) = -76.61941169
exchange ACFDT corr. = 0.01639912 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1251959E+00 (-0.1173184E+00)
number of electron 63.0000080 magnetization 0.9999996
augmentation part 9.1521311 magnetization 0.0173180
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1652.85879808
-Hartree energ DENC = -6095.45351915
-exchange EXHF = 210.63590576
-V(xc)+E(xc) XCENC = 237.91061575
PAW double counting = 5801.88700074 -5828.12966967
entropy T*S EENTRO = 0.00591291
eigenvalues EBANDS = -1139.65217346
atomic energy EATOM = 5059.36141752
---------------------------------------------------
free energy TOTEN = -76.74263702 eV
energy without entropy = -76.74854993 energy(sigma->0) = -76.74460799
exchange ACFDT corr. = 0.01621385 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.7003924E-01 (-0.4855595E-01)
number of electron 63.0000080 magnetization 0.9999996
augmentation part 9.1318046 magnetization 0.0173131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1652.85879808
-Hartree energ DENC = -6088.93788301
-exchange EXHF = 210.51589320
-V(xc)+E(xc) XCENC = 237.69308147
PAW double counting = 5845.37035931 -5871.39655421
entropy T*S EENTRO = 0.00591337
eigenvalues EBANDS = -1146.11677734
atomic energy EATOM = 5059.36141752
---------------------------------------------------
free energy TOTEN = -76.81267626 eV
energy without entropy = -76.81858963 energy(sigma->0) = -76.81464738
exchange ACFDT corr. = 0.01610420 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2581117E-01 (-0.1687629E-01)
number of electron 63.0000080 magnetization 0.9999996
augmentation part 9.1351300 magnetization 0.0171548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1652.85879808
-Hartree energ DENC = -6086.71939934
-exchange EXHF = 210.50468591
-V(xc)+E(xc) XCENC = 237.60886167
PAW double counting = 5874.87653278 -5900.64846579
entropy T*S EENTRO = 0.00591310
eigenvalues EBANDS = -1148.51990744
atomic energy EATOM = 5059.36141752
---------------------------------------------------
free energy TOTEN = -76.83848743 eV
energy without entropy = -76.84440053 energy(sigma->0) = -76.84045846
exchange ACFDT corr. = 0.01599196 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1019623E-01 (-0.6382082E-02)
number of electron 63.0000080 magnetization 0.9999996
augmentation part 9.1406674 magnetization 0.0170941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1652.85879808
-Hartree energ DENC = -6089.38215618
-exchange EXHF = 210.64490439
-V(xc)+E(xc) XCENC = 237.70591781
PAW double counting = 5891.50439916 -5917.25493234
entropy T*S EENTRO = 0.00591280
eigenvalues EBANDS = -1146.12602100
atomic energy EATOM = 5059.36141752
---------------------------------------------------
free energy TOTEN = -76.84868366 eV
energy without entropy = -76.85459646 energy(sigma->0) = -76.85065459
exchange ACFDT corr. = 0.01587924 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4090140E-02 (-0.3401691E-02)
number of electron 63.0000080 magnetization 0.9999996
augmentation part 9.1414121 magnetization 0.0170615
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1652.85879808
-Hartree energ DENC = -6090.51136392
-exchange EXHF = 210.70929952
-V(xc)+E(xc) XCENC = 237.75372677
PAW double counting = 5895.85832010 -5921.64978872
entropy T*S EENTRO = 0.00591258
eigenvalues EBANDS = -1145.07217176
atomic energy EATOM = 5059.36141752
---------------------------------------------------
free energy TOTEN = -76.85277380 eV
energy without entropy = -76.85868638 energy(sigma->0) = -76.85474466
exchange ACFDT corr. = 0.01580654 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2255774E-02 (-0.1422186E-02)
number of electron 63.0000080 magnetization 0.9999996
augmentation part 9.1424218 magnetization 0.0170259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1652.85879808
-Hartree energ DENC = -6090.17704208
-exchange EXHF = 210.70751019
-V(xc)+E(xc) XCENC = 237.74815568
PAW double counting = 5893.83484305 -5919.64579151
entropy T*S EENTRO = 0.00591235
eigenvalues EBANDS = -1145.38190891
atomic energy EATOM = 5059.36141752
---------------------------------------------------
free energy TOTEN = -76.85502957 eV
energy without entropy = -76.86094192 energy(sigma->0) = -76.85700035
exchange ACFDT corr. = 0.01576632 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.9512013E-03 (-0.5811878E-03)
number of electron 63.0000080 magnetization 0.9999996
augmentation part 9.1438126 magnetization 0.0169902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1652.85879808
-Hartree energ DENC = -6090.18002083
-exchange EXHF = 210.71027913
-V(xc)+E(xc) XCENC = 237.75026985
PAW double counting = 5891.13390383 -5916.96437430
entropy T*S EENTRO = 0.00591212
eigenvalues EBANDS = -1145.36524222
atomic energy EATOM = 5059.36141752
---------------------------------------------------
free energy TOTEN = -76.85598077 eV
energy without entropy = -76.86189289 energy(sigma->0) = -76.85795148
exchange ACFDT corr. = 0.01573891 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3814189E-03 (-0.2314161E-03)
number of electron 63.0000080 magnetization 0.9999996
augmentation part 9.1441395 magnetization 0.0169443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1652.85879808
-Hartree energ DENC = -6090.48463695
-exchange EXHF = 210.72396440
-V(xc)+E(xc) XCENC = 237.76245882
PAW double counting = 5889.43053302 -5915.27681886
entropy T*S EENTRO = 0.00591194
eigenvalues EBANDS = -1145.07106616
atomic energy EATOM = 5059.36141752
---------------------------------------------------
free energy TOTEN = -76.85636219 eV
energy without entropy = -76.86227413 energy(sigma->0) = -76.85833284
exchange ACFDT corr. = 0.01571949 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1534594E-03 (-0.9964117E-04)
number of electron 63.0000080 magnetization 0.9999996
augmentation part 9.1438753 magnetization 0.0169126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1652.85879808
-Hartree energ DENC = -6090.53039288
-exchange EXHF = 210.72769758
-V(xc)+E(xc) XCENC = 237.76490509
PAW double counting = 5888.35985450 -5914.21003518
entropy T*S EENTRO = 0.00591181
eigenvalues EBANDS = -1145.02774812
atomic energy EATOM = 5059.36141752
---------------------------------------------------
free energy TOTEN = -76.85651565 eV
energy without entropy = -76.86242746 energy(sigma->0) = -76.85848625
exchange ACFDT corr. = 0.01570765 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6551301E-04 (-0.3965420E-04)
number of electron 63.0000080 magnetization 0.9999996
augmentation part 9.1438655 magnetization 0.0168916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1652.85879808
-Hartree energ DENC = -6090.48282230
-exchange EXHF = 210.72710139
-V(xc)+E(xc) XCENC = 237.76320120
PAW double counting = 5887.89869560 -5913.74593151
entropy T*S EENTRO = 0.00591170
eigenvalues EBANDS = -1145.07602877
atomic energy EATOM = 5059.36141752
---------------------------------------------------
free energy TOTEN = -76.85658116 eV
energy without entropy = -76.86249286 energy(sigma->0) = -76.85855173
exchange ACFDT corr. = 0.01570063 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2645837E-04 (-0.1565078E-04)
number of electron 63.0000080 magnetization 0.9999996
augmentation part 9.1439150 magnetization 0.0168785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1652.85879808
-Hartree energ DENC = -6090.53655624
-exchange EXHF = 210.73020953
-V(xc)+E(xc) XCENC = 237.76509644
PAW double counting = 5887.92098893 -5913.76654860
entropy T*S EENTRO = 0.00591161
eigenvalues EBANDS = -1145.02900078
atomic energy EATOM = 5059.36141752
---------------------------------------------------
free energy TOTEN = -76.85660762 eV
energy without entropy = -76.86251924 energy(sigma->0) = -76.85857816
exchange ACFDT corr. = 0.01569626 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1004094E-04 (-0.6686467E-05)
number of electron 63.0000080 magnetization 0.9999996
augmentation part 9.1439069 magnetization 0.0168711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1652.85879808
-Hartree energ DENC = -6090.57090534
-exchange EXHF = 210.73228722
-V(xc)+E(xc) XCENC = 237.76635456
PAW double counting = 5888.05534855 -5913.90032528
entropy T*S EENTRO = 0.00591156
eigenvalues EBANDS = -1144.99858041
atomic energy EATOM = 5059.36141752
---------------------------------------------------
free energy TOTEN = -76.85661766 eV
energy without entropy = -76.86252922 energy(sigma->0) = -76.85858818
exchange ACFDT corr. = 0.01569404 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4005573E-05 (-0.2770188E-05)
number of electron 63.0000080 magnetization 0.9999996
augmentation part 9.1439258 magnetization 0.0168657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1652.85879808
-Hartree energ DENC = -6090.57095796
-exchange EXHF = 210.73329767
-V(xc)+E(xc) XCENC = 237.76637560
PAW double counting = 5888.17188954 -5914.01646304
entropy T*S EENTRO = 0.00591152
eigenvalues EBANDS = -1144.99942834
atomic energy EATOM = 5059.36141752
---------------------------------------------------
free energy TOTEN = -76.85662167 eV
energy without entropy = -76.86253319 energy(sigma->0) = -76.85859217
exchange ACFDT corr. = 0.01569325 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
average scaling for gradient 1.2294
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7167 0.5201
(the norm of the test charge is 1.0000)
1 -61.0246 2 -57.9110 3 -61.0143 4 -78.5240 5 -79.0024
6 -79.0273 7 -78.9899 8 -79.0716 9 -79.0087 10 -79.0827
11 -38.9269 12 -32.6264
E-fermi : -7.6427 XC(G=0): -2.2461 alpha+bet : -1.2619
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -35.9969 1.00000
2 -35.8438 1.00000
3 -33.7791 1.00000
4 -33.6061 1.00000
5 -33.5664 1.00000
6 -33.5271 1.00000
7 -33.4845 1.00000
8 -22.1428 1.00000
9 -19.3940 1.00000
10 -17.9492 1.00000
11 -16.2729 1.00000
12 -16.2317 1.00000
13 -16.0924 1.00000
14 -15.7665 1.00000
15 -15.4464 1.00000
16 -14.8562 1.00000
17 -13.8849 1.00000
18 -12.6033 1.00000
19 -12.5428 1.00000
20 -12.4694 1.00000
21 -12.3587 1.00000
22 -11.9482 1.00000
23 -11.8209 1.00000
24 -11.6613 1.00000
25 -11.5263 1.00000
26 -11.3329 1.00000
27 -11.2014 1.00000
28 -11.0044 1.00000
29 -10.8771 1.00000
30 -9.8687 1.00000
31 -9.5994 1.00000
32 -7.8302 1.01595
33 0.4454 0.00000
34 0.7965 0.00000
35 1.5246 0.00000
36 2.0246 0.00000
37 2.1752 0.00000
38 2.4590 0.00000
39 2.7351 0.00000
40 2.8787 0.00000
41 3.1746 0.00000
42 3.3564 0.00000
43 3.5028 0.00000
44 3.9791 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -35.9965 1.00000
2 -35.8437 1.00000
3 -33.7789 1.00000
4 -33.6052 1.00000
5 -33.5659 1.00000
6 -33.5264 1.00000
7 -33.4837 1.00000
8 -22.1427 1.00000
9 -19.3940 1.00000
10 -17.9487 1.00000
11 -16.2726 1.00000
12 -16.2311 1.00000
13 -16.0921 1.00000
14 -15.7663 1.00000
15 -15.4458 1.00000
16 -14.8560 1.00000
17 -13.8844 1.00000
18 -12.6033 1.00000
19 -12.5425 1.00000
20 -12.4687 1.00000
21 -12.3582 1.00000
22 -11.9478 1.00000
23 -11.8199 1.00000
24 -11.6605 1.00000
25 -11.5257 1.00000
26 -11.3324 1.00000
27 -11.2014 1.00000
28 -11.0036 1.00000
29 -10.8763 1.00000
30 -9.8681 1.00000
31 -9.5985 1.00000
32 -7.8300 1.01582
33 0.5006 0.00000
34 0.8165 0.00000
35 1.2227 0.00000
36 2.0028 0.00000
37 2.3703 0.00000
38 2.7207 0.00000
39 2.9578 0.00000
40 3.0393 0.00000
41 3.1660 0.00000
42 3.2608 0.00000
43 3.3224 0.00000
44 3.3470 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -35.9963 1.00000
2 -35.8432 1.00000
3 -33.7787 1.00000
4 -33.6054 1.00000
5 -33.5659 1.00000
6 -33.5269 1.00000
7 -33.4838 1.00000
8 -22.1428 1.00000
9 -19.3938 1.00000
10 -17.9477 1.00000
11 -16.2728 1.00000
12 -16.2303 1.00000
13 -16.0914 1.00000
14 -15.7669 1.00000
15 -15.4461 1.00000
16 -14.8553 1.00000
17 -13.8870 1.00000
18 -12.6008 1.00000
19 -12.5470 1.00000
20 -12.4689 1.00000
21 -12.3585 1.00000
22 -11.9471 1.00000
23 -11.8229 1.00000
24 -11.6619 1.00000
25 -11.5262 1.00000
26 -11.3323 1.00000
27 -11.1979 1.00000
28 -11.0080 1.00000
29 -10.8745 1.00000
30 -9.8782 1.00000
31 -9.5976 1.00000
32 -7.8003 0.98434
33 0.7279 0.00000
34 0.9498 0.00000
35 1.2392 0.00000
36 1.7262 0.00000
37 2.0785 0.00000
38 2.5201 0.00000
39 2.5799 0.00000
40 2.6235 0.00000
41 2.8964 0.00000
42 3.2227 0.00000
43 3.4692 0.00000
44 4.1296 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -35.9962 1.00000
2 -35.8434 1.00000
3 -33.7789 1.00000
4 -33.6059 1.00000
5 -33.5657 1.00000
6 -33.5264 1.00000
7 -33.4838 1.00000
8 -22.1425 1.00000
9 -19.3944 1.00000
10 -17.9480 1.00000
11 -16.2736 1.00000
12 -16.2316 1.00000
13 -16.0920 1.00000
14 -15.7652 1.00000
15 -15.4466 1.00000
16 -14.8557 1.00000
17 -13.8848 1.00000
18 -12.6044 1.00000
19 -12.5420 1.00000
20 -12.4688 1.00000
21 -12.3556 1.00000
22 -11.9481 1.00000
23 -11.8197 1.00000
24 -11.6611 1.00000
25 -11.5262 1.00000
26 -11.3313 1.00000
27 -11.2012 1.00000
28 -11.0049 1.00000
29 -10.8755 1.00000
30 -9.8684 1.00000
31 -9.5990 1.00000
32 -7.8295 1.01538
33 0.5153 0.00000
34 0.9817 0.00000
35 1.3602 0.00000
36 1.8152 0.00000
37 2.3179 0.00000
38 2.3887 0.00000
39 2.5687 0.00000
40 2.9086 0.00000
41 3.0008 0.00000
42 3.1215 0.00000
43 3.5108 0.00000
44 3.6616 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -35.9968 1.00000
2 -35.8436 1.00000
3 -33.7797 1.00000
4 -33.6054 1.00000
5 -33.5665 1.00000
6 -33.5272 1.00000
7 -33.4842 1.00000
8 -22.1428 1.00000
9 -19.3940 1.00000
10 -17.9480 1.00000
11 -16.2730 1.00000
12 -16.2306 1.00000
13 -16.0914 1.00000
14 -15.7674 1.00000
15 -15.4460 1.00000
16 -14.8559 1.00000
17 -13.8873 1.00000
18 -12.6015 1.00000
19 -12.5474 1.00000
20 -12.4690 1.00000
21 -12.3592 1.00000
22 -11.9476 1.00000
23 -11.8235 1.00000
24 -11.6626 1.00000
25 -11.5266 1.00000
26 -11.3324 1.00000
27 -11.1988 1.00000
28 -11.0082 1.00000
29 -10.8749 1.00000
30 -9.8787 1.00000
31 -9.5979 1.00000
32 -7.8005 0.98459
33 0.7101 0.00000
34 1.0776 0.00000
35 1.3679 0.00000
36 1.5200 0.00000
37 1.6938 0.00000
38 2.2009 0.00000
39 2.8320 0.00000
40 3.0428 0.00000
41 3.3265 0.00000
42 3.6104 0.00000
43 3.6769 0.00000
44 3.8115 0.00000
k-point 6 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -35.9965 1.00000
2 -35.8442 1.00000
3 -33.7788 1.00000
4 -33.6062 1.00000
5 -33.5665 1.00000
6 -33.5267 1.00000
7 -33.4843 1.00000
8 -22.1426 1.00000
9 -19.3947 1.00000
10 -17.9482 1.00000
11 -16.2738 1.00000
12 -16.2319 1.00000
13 -16.0925 1.00000
14 -15.7656 1.00000
15 -15.4468 1.00000
16 -14.8560 1.00000
17 -13.8849 1.00000
18 -12.6055 1.00000
19 -12.5422 1.00000
20 -12.4690 1.00000
21 -12.3557 1.00000
22 -11.9491 1.00000
23 -11.8201 1.00000
24 -11.6615 1.00000
25 -11.5265 1.00000
26 -11.3321 1.00000
27 -11.2019 1.00000
28 -11.0056 1.00000
29 -10.8761 1.00000
30 -9.8691 1.00000
31 -9.5994 1.00000
32 -7.8296 1.01551
33 0.5308 0.00000
34 1.0004 0.00000
35 1.5419 0.00000
36 1.6154 0.00000
37 1.8233 0.00000
38 2.2901 0.00000
39 2.9121 0.00000
40 3.0114 0.00000
41 3.2168 0.00000
42 3.4375 0.00000
43 3.7490 0.00000
44 3.8539 0.00000
k-point 7 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -35.9975 1.00000
2 -35.8445 1.00000
3 -33.7804 1.00000
4 -33.6067 1.00000
5 -33.5672 1.00000
6 -33.5284 1.00000
7 -33.4849 1.00000
8 -22.1429 1.00000
9 -19.3950 1.00000
10 -17.9475 1.00000
11 -16.2744 1.00000
12 -16.2312 1.00000
13 -16.0922 1.00000
14 -15.7666 1.00000
15 -15.4473 1.00000
16 -14.8562 1.00000
17 -13.8881 1.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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13.733 18.270 -0.010 0.008 -0.005 0.032 -0.025 0.015
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0.006 0.008 -0.008 -4.538 -0.004 0.016 8.867 0.008
-0.004 -0.005 0.005 -0.004 -4.542 -0.010 0.008 8.874
0.024 0.032 8.858 0.016 -0.010 -19.446 -0.030 0.019
-0.019 -0.025 0.016 8.867 0.008 -0.030 -19.463 -0.015
0.011 0.015 -0.010 0.008 8.874 0.019 -0.015 -19.477
pseudopotential strength for first ion, spin component: 2
10.321 13.732 -0.008 0.006 -0.004 0.024 -0.019 0.011
13.732 18.270 -0.010 0.008 -0.005 0.032 -0.025 0.015
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total augmentation occupancy for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 23.83308 23.83308 23.83308
Ewald -38.19566 597.59137 1093.45976 134.95841 -335.26754 -208.48695
Hartree 1446.52158 2114.47283 2529.58416 141.37786 -300.12367 -263.91737
E(xc) -249.64939 -249.69908 -249.53500 -0.07185 0.04442 0.31751
Local -2284.44896 -3589.70825 -4487.12863 -283.80444 642.26663 501.60901
n-local -221.45513 -222.44550 -221.93431 -0.05955 -0.69636 -0.03164
augment 115.32223 115.81130 113.93006 1.02139 -0.66945 -3.74981
Kinetic 1343.32930 1345.91522 1332.73908 6.83348 -5.55151 -26.81994
Fock -68.05062 -68.37368 -67.68280 -0.32101 0.10582 1.17382
-------------------------------------------------------------------------------------
Total 67.2064196 67.3972881 67.2654105 -0.0657203 0.1083317 0.0946263
in kB 168.2446906 168.7225110 168.3923685 -0.1645243 0.2711979 0.2368876
external PRESSURE = 168.4531900 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 640.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 8.000000000 0.000000000 0.000000000 0.125000000 0.000000000
0.000000000 0.000000000 8.000000000 0.000000000 0.000000000 0.125000000
length of vectors
10.000000000 8.000000000 8.000000000 0.100000000 0.125000000 0.125000000
FORCES acting on ions:
Electron-Ion Ewald-Force Non-Local-Force
-----------------------------------------------------------------------------------------------
0.494E+02 -.117E+02 -.409E+02 -.463E+02 0.184E+02 0.356E+02 -.315E+01 -.674E+01 0.521E+01
0.126E+02 -.144E+03 -.844E+02 -.795E+01 0.144E+03 0.904E+02 -.460E+01 -.404E+00 -.588E+01
-.490E+02 -.438E+02 0.898E+01 0.409E+02 0.449E+02 -.506E+01 0.807E+01 -.103E+01 -.399E+01
0.395E+03 -.228E+03 0.291E+03 -.432E+03 0.240E+03 -.329E+03 0.318E+02 -.104E+02 0.324E+02
0.518E+03 -.864E+02 -.257E+03 -.569E+03 0.992E+02 0.279E+03 0.435E+02 -.110E+02 -.192E+02
0.189E+03 0.475E+03 0.175E+03 -.196E+03 -.523E+03 -.206E+03 0.634E+01 0.409E+02 0.264E+02
-.244E+03 -.423E+03 0.269E+03 0.260E+03 0.469E+03 -.297E+03 -.131E+02 -.397E+02 0.247E+02
-.508E+03 0.383E+02 -.267E+03 0.550E+03 -.494E+02 0.304E+03 -.357E+02 0.951E+01 -.320E+02
-.139E+03 0.344E+03 0.394E+03 0.138E+03 -.387E+03 -.432E+03 0.130E+01 0.371E+02 0.327E+02
-.218E+03 0.146E+03 -.446E+03 0.253E+03 -.158E+03 0.490E+03 -.300E+02 0.105E+02 -.370E+02
0.395E+00 -.881E+02 -.584E+02 0.115E+00 0.925E+02 0.618E+02 -.529E+00 -.455E+01 -.343E+01
-.983E+01 -.869E+01 -.843E+01 0.986E+01 0.882E+01 0.841E+01 -.252E-01 -.810E-01 0.367E-01
-----------------------------------------------------------------------------------------------
-.466E+01 -.305E+02 -.247E+02 0.391E-13 0.114E-12 0.711E-14 0.394E+01 0.241E+02 0.198E+02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.83936 3.38060 4.32610 -0.190957 -0.376901 0.237048
4.36157 4.56438 3.48695 -0.213032 0.073964 -0.219625
5.71751 4.33111 2.78843 0.422222 -0.055651 -0.258062
3.41935 4.85203 2.51268 0.488922 -0.154015 0.521062
2.63402 3.70804 4.85811 0.856639 -0.216245 -0.347917
3.67809 2.25397 3.58969 0.062048 0.785176 0.544076
6.06940 5.45609 2.11076 -0.207129 -0.889875 0.441145
6.68968 4.06990 3.69996 -0.678845 0.190542 -0.641751
5.67129 3.30908 1.90257 0.088833 0.677969 0.593626
4.69105 3.10730 5.34795 -0.601852 0.203083 -0.692359
4.47102 5.43713 4.15630 -0.037243 -0.285476 -0.204178
5.24156 7.67496 3.76323 0.010395 0.047429 0.026934
-----------------------------------------------------------------------------------
total drift: -0.059134 -0.092838 -0.103932
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -76.8566216682 eV
energy without entropy= -76.8625331873 energy(sigma->0) = -76.85859217
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
writing wavefunctions
volume of typ 1: 0.9 %
volume of typ 2: 1.7 %
volume of typ 3: 0.0 %
total charge
# of ion s p d tot
------------------------------------------
1 0.649 1.276 0.113 2.038
2 0.670 1.409 0.052 2.131
3 0.649 1.275 0.113 2.037
4 1.480 3.729 0.011 5.220
5 1.483 3.740 0.012 5.235
6 1.483 3.741 0.012 5.236
7 1.483 3.740 0.012 5.234
8 1.483 3.740 0.012 5.235
9 1.483 3.741 0.012 5.236
10 1.483 3.740 0.012 5.235
11 0.162 0.002 0.000 0.165
12 0.107 0.000 0.000 0.107
--------------------------------------------------
tot 12.62 30.13 0.36 43.11
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.000 0.000 0.000 0.000
2 0.001 0.003 0.000 0.004
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 0.001 0.000 0.002
7 0.000 0.002 0.000 0.002
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 0.107 0.000 0.000 0.107
--------------------------------------------------
tot 0.11 0.01 0.00 0.12
total amount of memory used by VASP MPI-rank0 158752. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 2374. kBytes
fftplans : 5842. kBytes
grid : 20832. kBytes
one-center: 73. kBytes
HF : 13. kBytes
wavefun : 99618. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 283.506
User time (sec): 248.147
System time (sec): 35.358
Elapsed time (sec): 290.389
Maximum memory used (kb): 914004.
Average memory used (kb): N/A
Minor page faults: 955570
Major page faults: 3
Voluntary context switches: 72449