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 0.386 0.430 0.530- 10 1.35 5 1.36 6 1.38 2 1.50
2 0.444 0.516 0.381- 4 1.33 3 1.49 1 1.50
3 0.586 0.514 0.322- 8 1.35 7 1.36 9 1.37 2 1.49
4 0.356 0.567 0.266- 2 1.33
5 0.263 0.494 0.564- 1 1.36
6 0.370 0.262 0.503- 1 1.38
7 0.621 0.665 0.257- 3 1.36
8 0.671 0.475 0.448- 3 1.35
9 0.604 0.398 0.197- 3 1.37
10 0.464 0.447 0.667- 1 1.35
11 0.478 0.871 0.577- 12 0.75
12 0.406 0.879 0.605- 11 0.75
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)
0.385765580 0.430396200 0.530064300
0.444026840 0.516444780 0.380961500
0.585713750 0.513661000 0.322344530
0.356195200 0.566861200 0.266108890
0.262793610 0.493589730 0.564330330
0.369764050 0.261567850 0.502815270
0.620783710 0.664865030 0.256876900
0.671023570 0.475430540 0.447783730
0.603749010 0.398208160 0.197200110
0.464231660 0.447135710 0.667108790
0.477864840 0.870613080 0.577114280
0.406478320 0.879301090 0.605133060
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)
0.38576558 0.43039620 0.53006430
0.44402684 0.51644478 0.38096150
0.58571375 0.51366100 0.32234453
0.35619520 0.56686120 0.26610889
0.26279361 0.49358973 0.56433033
0.36976405 0.26156785 0.50281527
0.62078371 0.66486503 0.25687690
0.67102357 0.47543054 0.44778373
0.60374901 0.39820816 0.19720011
0.46423166 0.44713571 0.66710879
0.47786484 0.87061308 0.57711428
0.40647832 0.87930109 0.60513306
position of ions in cartesian coordinates (Angst):
3.85765580 3.44316960 4.24051440
4.44026840 4.13155824 3.04769200
5.85713750 4.10928800 2.57875624
3.56195200 4.53488960 2.12887112
2.62793610 3.94871784 4.51464264
3.69764050 2.09254280 4.02252216
6.20783710 5.31892024 2.05501520
6.71023570 3.80344432 3.58226984
6.03749010 3.18566528 1.57760088
4.64231660 3.57708568 5.33687032
4.77864840 6.96490464 4.61691424
4.06478320 7.03440872 4.84106448
--------------------------------------------------------------------------------------------------------
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 158042. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1664. 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 1341
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) :-0.7665082E+02 (-0.2275947E+00)
number of electron 63.0000072 magnetization 0.9999996
augmentation part 9.1604821 magnetization 0.1321716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1477.79543052
-Hartree energ DENC = -5900.47657108
-exchange EXHF = 209.61734900
-V(xc)+E(xc) XCENC = 237.13479956
PAW double counting = 5723.56693329 -5749.73181075
entropy T*S EENTRO = 0.00580822
eigenvalues EBANDS = -1157.75724758
atomic energy EATOM = 5059.36141752
---------------------------------------------------
free energy TOTEN = -76.65081577 eV
energy without entropy = -76.65662399 energy(sigma->0) = -76.65275184
exchange ACFDT corr. = 0.01139253 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1297178E+00 (-0.1227987E+00)
number of electron 63.0000072 magnetization 0.9999996
augmentation part 9.1454060 magnetization 0.1316880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1477.79543052
-Hartree energ DENC = -5913.45686169
-exchange EXHF = 210.39289490
-V(xc)+E(xc) XCENC = 237.72147422
PAW double counting = 5787.89269302 -5814.09336548
entropy T*S EENTRO = 0.00580852
eigenvalues EBANDS = -1146.23310062
atomic energy EATOM = 5059.36141752
---------------------------------------------------
free energy TOTEN = -76.78053358 eV
energy without entropy = -76.78634211 energy(sigma->0) = -76.78246976
exchange ACFDT corr. = 0.01143942 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.7422837E-01 (-0.5172310E-01)
number of electron 63.0000072 magnetization 0.9999996
augmentation part 9.1254788 magnetization 0.1304551
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1477.79543052
-Hartree energ DENC = -5906.74830322
-exchange EXHF = 210.27444757
-V(xc)+E(xc) XCENC = 237.49986368
PAW double counting = 5830.73646859 -5856.71751645
entropy T*S EENTRO = 0.00580882
eigenvalues EBANDS = -1152.89545450
atomic energy EATOM = 5059.36141752
---------------------------------------------------
free energy TOTEN = -76.85476196 eV
energy without entropy = -76.86057078 energy(sigma->0) = -76.85669823
exchange ACFDT corr. = 0.01149929 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2840567E-01 (-0.1878531E-01)
number of electron 63.0000072 magnetization 0.9999996
augmentation part 9.1290744 magnetization 0.1291205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1477.79543052
-Hartree energ DENC = -5904.53435207
-exchange EXHF = 210.27487154
-V(xc)+E(xc) XCENC = 237.42173775
PAW double counting = 5860.03724152 -5885.76617676
entropy T*S EENTRO = 0.00580907
eigenvalues EBANDS = -1155.31222228
atomic energy EATOM = 5059.36141752
---------------------------------------------------
free energy TOTEN = -76.88316763 eV
energy without entropy = -76.88897670 energy(sigma->0) = -76.88510398
exchange ACFDT corr. = 0.01158243 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1178537E-01 (-0.7454085E-02)
number of electron 63.0000072 magnetization 0.9999996
augmentation part 9.1346940 magnetization 0.1280051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1477.79543052
-Hartree energ DENC = -5907.08768277
-exchange EXHF = 210.42114306
-V(xc)+E(xc) XCENC = 237.52087070
PAW double counting = 5876.64428868 -5902.35326956
entropy T*S EENTRO = 0.00580926
eigenvalues EBANDS = -1153.03603603
atomic energy EATOM = 5059.36141752
---------------------------------------------------
free energy TOTEN = -76.89495299 eV
energy without entropy = -76.90076225 energy(sigma->0) = -76.89688941
exchange ACFDT corr. = 0.01166656 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5028097E-02 (-0.3997826E-02)
number of electron 63.0000072 magnetization 0.9999996
augmentation part 9.1353460 magnetization 0.1270530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1477.79543052
-Hartree energ DENC = -5908.18432828
-exchange EXHF = 210.49045291
-V(xc)+E(xc) XCENC = 237.57028978
PAW double counting = 5881.10084634 -5906.85100761
entropy T*S EENTRO = 0.00580938
eigenvalues EBANDS = -1152.02196733
atomic energy EATOM = 5059.36141752
---------------------------------------------------
free energy TOTEN = -76.89998109 eV
energy without entropy = -76.90579047 energy(sigma->0) = -76.90191755
exchange ACFDT corr. = 0.01173542 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2796174E-02 (-0.1766332E-02)
number of electron 63.0000072 magnetization 0.9999996
augmentation part 9.1364001 magnetization 0.1263970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1477.79543052
-Hartree energ DENC = -5907.84535411
-exchange EXHF = 210.49164076
-V(xc)+E(xc) XCENC = 237.56513258
PAW double counting = 5879.22568281 -5904.99417136
entropy T*S EENTRO = 0.00580946
eigenvalues EBANDS = -1152.34144118
atomic energy EATOM = 5059.36141752
---------------------------------------------------
free energy TOTEN = -76.90277726 eV
energy without entropy = -76.90858672 energy(sigma->0) = -76.90471375
exchange ACFDT corr. = 0.01178534 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1277235E-02 (-0.8025159E-03)
number of electron 63.0000072 magnetization 0.9999996
augmentation part 9.1378356 magnetization 0.1259058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1477.79543052
-Hartree energ DENC = -5907.86802524
-exchange EXHF = 210.49765254
-V(xc)+E(xc) XCENC = 237.56851288
PAW double counting = 5876.70293417 -5902.49075116
entropy T*S EENTRO = 0.00580949
eigenvalues EBANDS = -1152.31011100
atomic energy EATOM = 5059.36141752
---------------------------------------------------
free energy TOTEN = -76.90405450 eV
energy without entropy = -76.90986399 energy(sigma->0) = -76.90599100
exchange ACFDT corr. = 0.01181721 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5867608E-03 (-0.3763592E-03)
number of electron 63.0000072 magnetization 0.9999996
augmentation part 9.1381170 magnetization 0.1254930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1477.79543052
-Hartree energ DENC = -5908.17021179
-exchange EXHF = 210.51307777
-V(xc)+E(xc) XCENC = 237.58112269
PAW double counting = 5875.11755629 -5900.92108950
entropy T*S EENTRO = 0.00580950
eigenvalues EBANDS = -1152.02083006
atomic energy EATOM = 5059.36141752
---------------------------------------------------
free energy TOTEN = -76.90464126 eV
energy without entropy = -76.91045076 energy(sigma->0) = -76.90657776
exchange ACFDT corr. = 0.01183289 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2872173E-03 (-0.1926236E-03)
number of electron 63.0000072 magnetization 0.9999996
augmentation part 9.1378761 magnetization 0.1251767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1477.79543052
-Hartree energ DENC = -5908.20041687
-exchange EXHF = 210.51765864
-V(xc)+E(xc) XCENC = 237.58342882
PAW double counting = 5874.13220918 -5899.93894476
entropy T*S EENTRO = 0.00580949
eigenvalues EBANDS = -1151.99459682
atomic energy EATOM = 5059.36141752
---------------------------------------------------
free energy TOTEN = -76.90492848 eV
energy without entropy = -76.91073797 energy(sigma->0) = -76.90686497
exchange ACFDT corr. = 0.01183700 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1518766E-03 (-0.1009543E-03)
number of electron 63.0000072 magnetization 0.9999996
augmentation part 9.1379002 magnetization 0.1249677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1477.79543052
-Hartree energ DENC = -5908.16131525
-exchange EXHF = 210.51852057
-V(xc)+E(xc) XCENC = 237.58237621
PAW double counting = 5873.75379917 -5899.55753475
entropy T*S EENTRO = 0.00580947
eigenvalues EBANDS = -1152.03665964
atomic energy EATOM = 5059.36141752
---------------------------------------------------
free energy TOTEN = -76.90508036 eV
energy without entropy = -76.91088982 energy(sigma->0) = -76.90701684
exchange ACFDT corr. = 0.01183378 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.8348963E-04 (-0.5680808E-04)
number of electron 63.0000072 magnetization 0.9999996
augmentation part 9.1379563 magnetization 0.1248175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1477.79543052
-Hartree energ DENC = -5908.21876932
-exchange EXHF = 210.52271279
-V(xc)+E(xc) XCENC = 237.58475482
PAW double counting = 5873.83504360 -5899.63727203
entropy T*S EENTRO = 0.00580944
eigenvalues EBANDS = -1151.98736702
atomic energy EATOM = 5059.36141752
---------------------------------------------------
free energy TOTEN = -76.90516384 eV
energy without entropy = -76.91097329 energy(sigma->0) = -76.90710033
exchange ACFDT corr. = 0.01182574 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4837756E-04 (-0.3472683E-04)
number of electron 63.0000072 magnetization 0.9999996
augmentation part 9.1379590 magnetization 0.1246987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1477.79543052
-Hartree energ DENC = -5908.24930506
-exchange EXHF = 210.52537008
-V(xc)+E(xc) XCENC = 237.58613579
PAW double counting = 5874.00491760 -5899.80660430
entropy T*S EENTRO = 0.00580941
eigenvalues EBANDS = -1151.96145963
atomic energy EATOM = 5059.36141752
---------------------------------------------------
free energy TOTEN = -76.90521222 eV
energy without entropy = -76.91102164 energy(sigma->0) = -76.90714869
exchange ACFDT corr. = 0.01181454 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3012840E-04 (-0.2205636E-04)
number of electron 63.0000072 magnetization 0.9999996
augmentation part 9.1379914 magnetization 0.1246118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1477.79543052
-Hartree energ DENC = -5908.25092798
-exchange EXHF = 210.52641355
-V(xc)+E(xc) XCENC = 237.58636547
PAW double counting = 5874.14575531 -5899.94710899
entropy T*S EENTRO = 0.00580938
eigenvalues EBANDS = -1151.96147298
atomic energy EATOM = 5059.36141752
---------------------------------------------------
free energy TOTEN = -76.90524235 eV
energy without entropy = -76.91105173 energy(sigma->0) = -76.90717881
exchange ACFDT corr. = 0.01180135 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1951792E-04 (-0.1472316E-04)
number of electron 63.0000072 magnetization 0.9999996
augmentation part 9.1380293 magnetization 0.1245439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1477.79543052
-Hartree energ DENC = -5908.26111798
-exchange EXHF = 210.52746523
-V(xc)+E(xc) XCENC = 237.58684895
PAW double counting = 5874.25941605 -5900.06092513
entropy T*S EENTRO = 0.00580935
eigenvalues EBANDS = -1151.95268223
atomic energy EATOM = 5059.36141752
---------------------------------------------------
free energy TOTEN = -76.90526187 eV
energy without entropy = -76.91107122 energy(sigma->0) = -76.90719832
exchange ACFDT corr. = 0.01178693 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1318980E-04 (-0.1035690E-04)
number of electron 63.0000072 magnetization 0.9999996
augmentation part 9.1380494 magnetization 0.1244866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1477.79543052
-Hartree energ DENC = -5908.26926140
-exchange EXHF = 210.52824863
-V(xc)+E(xc) XCENC = 237.58724222
PAW double counting = 5874.33580020 -5900.13762372
entropy T*S EENTRO = 0.00580932
eigenvalues EBANDS = -1151.94541419
atomic energy EATOM = 5059.36141752
---------------------------------------------------
free energy TOTEN = -76.90527506 eV
energy without entropy = -76.91108438 energy(sigma->0) = -76.90721150
exchange ACFDT corr. = 0.01177183 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.9339669E-05 (-0.7711067E-05)
number of electron 63.0000072 magnetization 0.9999996
augmentation part 9.1380608 magnetization 0.1244406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1477.79543052
-Hartree energ DENC = -5908.27163630
-exchange EXHF = 210.52903267
-V(xc)+E(xc) XCENC = 237.58741889
PAW double counting = 5874.38172004 -5900.18373511
entropy T*S EENTRO = 0.00580929
eigenvalues EBANDS = -1151.94348463
atomic energy EATOM = 5059.36141752
---------------------------------------------------
free energy TOTEN = -76.90528440 eV
energy without entropy = -76.91109369 energy(sigma->0) = -76.90722083
exchange ACFDT corr. = 0.01175656 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
average scaling for gradient 1.3237
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 -61.2440 2 -58.1225 3 -61.2291 4 -79.6224 5 -79.1217
6 -78.8954 7 -79.0291 8 -79.2267 9 -78.9010 10 -79.1446
11 -36.4670 12 -36.4693
E-fermi : -6.8458 XC(G=0): -2.3063 alpha+bet : -1.2619
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -36.0320 1.00000
2 -35.8617 1.00000
3 -34.9676 1.00000
4 -33.7381 1.00000
5 -33.6798 1.00000
6 -33.4728 1.00000
7 -33.4446 1.00000
8 -22.4810 1.00000
9 -19.8448 1.00000
10 -17.9028 1.00000
11 -16.6315 1.00000
12 -16.3864 1.00000
13 -16.1421 1.00000
14 -15.7584 1.00000
15 -15.6761 1.00000
16 -15.3237 1.00000
17 -13.8563 1.00000
18 -12.8181 1.00000
19 -12.6168 1.00000
20 -12.4926 1.00000
21 -12.4502 1.00000
22 -12.3632 1.00000
23 -11.8597 1.00000
24 -11.7376 1.00000
25 -11.5344 1.00000
26 -11.4088 1.00000
27 -11.3014 1.00000
28 -10.9827 1.00000
29 -10.9645 1.00000
30 -10.5473 1.00000
31 -10.2300 1.00000
32 -7.0200 1.00520
33 0.3901 0.00000
34 0.8978 0.00000
35 1.5108 0.00000
36 1.9792 0.00000
37 2.1893 0.00000
38 2.5475 0.00000
39 2.7348 0.00000
40 2.9091 0.00000
41 3.0575 0.00000
42 3.3600 0.00000
43 3.6404 0.00000
44 3.9040 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -36.0314 1.00000
2 -35.8617 1.00000
3 -34.9674 1.00000
4 -33.7369 1.00000
5 -33.6796 1.00000
6 -33.4721 1.00000
7 -33.4441 1.00000
8 -22.4807 1.00000
9 -19.8448 1.00000
10 -17.9024 1.00000
11 -16.6314 1.00000
12 -16.3860 1.00000
13 -16.1416 1.00000
14 -15.7584 1.00000
15 -15.6755 1.00000
16 -15.3232 1.00000
17 -13.8559 1.00000
18 -12.8171 1.00000
19 -12.6168 1.00000
20 -12.4919 1.00000
21 -12.4491 1.00000
22 -12.3627 1.00000
23 -11.8597 1.00000
24 -11.7376 1.00000
25 -11.5335 1.00000
26 -11.4083 1.00000
27 -11.3005 1.00000
28 -10.9816 1.00000
29 -10.9639 1.00000
30 -10.5471 1.00000
31 -10.2298 1.00000
32 -7.0196 1.00472
33 0.5135 0.00000
34 0.7599 0.00000
35 1.2578 0.00000
36 2.1376 0.00000
37 2.4406 0.00000
38 2.6540 0.00000
39 2.8654 0.00000
40 3.0687 0.00000
41 3.1427 0.00000
42 3.1911 0.00000
43 3.2298 0.00000
44 3.7514 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -36.0314 1.00000
2 -35.8613 1.00000
3 -34.9671 1.00000
4 -33.7370 1.00000
5 -33.6792 1.00000
6 -33.4724 1.00000
7 -33.4444 1.00000
8 -22.4808 1.00000
9 -19.8446 1.00000
10 -17.9022 1.00000
11 -16.6312 1.00000
12 -16.3860 1.00000
13 -16.1406 1.00000
14 -15.7580 1.00000
15 -15.6755 1.00000
16 -15.3230 1.00000
17 -13.8569 1.00000
18 -12.8182 1.00000
19 -12.6167 1.00000
20 -12.4939 1.00000
21 -12.4494 1.00000
22 -12.3641 1.00000
23 -11.8600 1.00000
24 -11.7370 1.00000
25 -11.5389 1.00000
26 -11.4082 1.00000
27 -11.2999 1.00000
28 -10.9851 1.00000
29 -10.9606 1.00000
30 -10.5407 1.00000
31 -10.2296 1.00000
32 -7.0102 0.99437
33 0.7028 0.00000
34 0.9554 0.00000
35 1.3180 0.00000
36 1.6092 0.00000
37 2.3407 0.00000
38 2.5038 0.00000
39 2.6058 0.00000
40 2.7658 0.00000
41 2.9222 0.00000
42 3.1285 0.00000
43 3.3102 0.00000
44 3.8869 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -36.0315 1.00000
2 -35.8614 1.00000
3 -34.9671 1.00000
4 -33.7373 1.00000
5 -33.6793 1.00000
6 -33.4725 1.00000
7 -33.4437 1.00000
8 -22.4806 1.00000
9 -19.8452 1.00000
10 -17.9015 1.00000
11 -16.6325 1.00000
12 -16.3867 1.00000
13 -16.1435 1.00000
14 -15.7556 1.00000
15 -15.6763 1.00000
16 -15.3218 1.00000
17 -13.8562 1.00000
18 -12.8166 1.00000
19 -12.6199 1.00000
20 -12.4912 1.00000
21 -12.4462 1.00000
22 -12.3637 1.00000
23 -11.8606 1.00000
24 -11.7381 1.00000
25 -11.5332 1.00000
26 -11.4083 1.00000
27 -11.2999 1.00000
28 -10.9819 1.00000
29 -10.9639 1.00000
30 -10.5466 1.00000
31 -10.2283 1.00000
32 -7.0194 1.00456
33 0.4967 0.00000
34 1.1391 0.00000
35 1.2366 0.00000
36 1.8128 0.00000
37 2.2604 0.00000
38 2.4152 0.00000
39 2.6235 0.00000
40 2.8421 0.00000
41 3.0697 0.00000
42 3.3465 0.00000
43 3.4170 0.00000
44 3.6136 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -36.0318 1.00000
2 -35.8619 1.00000
3 -34.9678 1.00000
4 -33.7373 1.00000
5 -33.6796 1.00000
6 -33.4727 1.00000
7 -33.4446 1.00000
8 -22.4809 1.00000
9 -19.8448 1.00000
10 -17.9023 1.00000
11 -16.6315 1.00000
12 -16.3862 1.00000
13 -16.1407 1.00000
14 -15.7582 1.00000
15 -15.6758 1.00000
16 -15.3234 1.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
soft charge-density along one line, spin component 2
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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pseudopotential strength for first ion, spin component: 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
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 -31.86700 298.20125 1211.45789 17.64945 -282.08475 -183.44327
Hartree 1418.73572 1856.95996 2632.57742 54.43638 -214.78404 -241.62613
E(xc) -249.41246 -249.65817 -249.44304 -0.14799 -0.10763 0.29141
Local -2257.12875 -3031.12365 -4713.86849 -83.86346 494.97723 451.69833
n-local -222.99460 -223.05281 -222.59910 0.21487 -0.48743 -0.35112
augment 115.84212 114.31296 114.68286 1.34341 -0.37257 -3.72498
Kinetic 1338.89186 1345.10298 1338.55088 10.69982 2.53484 -23.90389
Fock -68.87402 -68.79608 -68.64344 -0.45645 0.01840 1.18510
-------------------------------------------------------------------------------------
Total 67.0259514 65.7795012 66.5480588 -0.1239594 -0.3059562 0.1254463
in kB 167.7929061 164.6725399 166.5965486 -0.3103202 -0.7659314 0.3140426
external PRESSURE = 166.3539982 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
-----------------------------------------------------------------------------------------------
0.420E+02 -.835E+00 -.837E+01 -.393E+02 0.353E+01 0.253E+01 -.304E+01 -.322E+01 0.620E+01
0.108E+02 -.516E+02 -.182E+02 -.507E+01 0.511E+02 0.250E+02 -.579E+01 0.828E+00 -.678E+01
-.344E+02 -.172E+02 0.179E+02 0.276E+02 0.170E+02 -.161E+02 0.734E+01 0.544E-01 -.220E+01
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0.154E+03 0.499E+03 0.217E+02 -.160E+03 -.552E+03 -.296E+02 0.567E+01 0.456E+02 0.675E+01
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0.256E+02 -.161E+02 -.201E+02 -.302E+02 0.166E+02 0.216E+02 0.464E+01 -.491E+00 -.147E+01
-----------------------------------------------------------------------------------------------
-.291E+01 -.625E+01 -.609E+01 -.711E-13 -.206E-12 0.391E-13 0.232E+01 0.489E+01 0.480E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.85766 3.44317 4.24051 -0.424841 -0.605912 0.702146
4.44027 4.13156 3.04769 -0.316333 0.180695 -0.308354
5.85714 4.10929 2.57876 0.878651 -0.049144 -0.503675
3.56195 4.53489 2.12887 0.238188 -0.193965 0.227268
2.62794 3.94872 4.51464 0.879422 -0.349796 -0.164783
3.69764 2.09254 4.02252 -0.013332 0.856471 0.394319
6.20784 5.31892 2.05502 -0.164757 -0.838116 0.343021
6.71024 3.80344 3.58227 -0.588947 0.250181 -0.676391
6.03749 3.18567 1.57760 0.071052 0.741336 0.628886
4.64232 3.57709 5.33687 -0.561849 -0.106084 -0.702533
4.77865 6.96490 4.61691 -0.181582 0.082733 0.092247
4.06478 7.03441 4.84106 0.184328 0.031603 -0.032150
-----------------------------------------------------------------------------------
total drift: 0.002896 -0.664277 -0.362887
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -76.9052843981 eV
energy without entropy= -76.9110936899 energy(sigma->0) = -76.90722083
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.645 1.276 0.114 2.034
2 0.672 1.392 0.053 2.117
3 0.645 1.277 0.114 2.036
4 1.482 3.729 0.013 5.224
5 1.484 3.738 0.012 5.233
6 1.485 3.731 0.011 5.226
7 1.484 3.735 0.011 5.231
8 1.484 3.740 0.012 5.236
9 1.484 3.732 0.011 5.227
10 1.484 3.739 0.012 5.234
11 0.156 0.001 0.000 0.157
12 0.156 0.001 0.000 0.157
--------------------------------------------------
tot 12.66 30.09 0.36 43.11
magnetization (x)
# of ion s p d tot
------------------------------------------
1 -0.005 -0.011 0.004 -0.012
2 0.027 0.376 -0.001 0.402
3 -0.005 -0.011 0.004 -0.011
4 0.003 0.085 0.001 0.089
5 0.000 0.005 -0.000 0.006
6 0.002 0.031 0.000 0.033
7 0.001 0.013 -0.000 0.014
8 -0.000 0.003 -0.000 0.003
9 0.001 0.027 0.000 0.029
10 0.000 0.008 -0.000 0.008
11 0.000 0.000 0.000 0.000
12 0.000 0.000 0.000 0.000
--------------------------------------------------
tot 0.03 0.53 0.01 0.56
total amount of memory used by VASP MPI-rank0 158771. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 2393. 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): 315.819
User time (sec): 274.717
System time (sec): 41.101
Elapsed time (sec): 322.657
Maximum memory used (kb): 911356.
Average memory used (kb): N/A
Minor page faults: 1406095
Major page faults: 8
Voluntary context switches: 75898