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 2022.11.29 13:42:31
running on 64 total cores
distrk: each k-point on 64 cores, 1 groups
distr: one band on NCORE= 1 cores, 64 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = * (BaZrS3)4 (Pnma) ~ BaZrS3_mp-540771_symmetrized.cif (VASP)
PREC = Normal
ENCUT = 258.689
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 60
ALGO = Normal (blocked Davidson)
ISPIN = 2
MAGMOM = 4*0 4*0.001 8*0 4*-0.00025
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.98 1.45 1.02
NPAR = 64
POTCAR: PAW_PBE Ba_sv 06Sep2000
POTCAR: PAW_PBE Zr_sv 04Jan2005
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| For optimal performance we recommend to set |
| NCORE = 2 up to number-of-cores-per-socket |
| NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). |
| This setting can greatly improve the performance of VASP for DFT. |
| The default, NCORE=1 might be grossly inefficient on modern |
| multi-core architectures or massively parallel machines. Do your |
| own testing! More info at https://www.vasp.at/wiki/index.php/NCORE |
| Unfortunately you need to use the default for GW and RPA |
| calculations (for HF NCORE is supported but not extensively tested |
| yet). |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Ba_sv 06Sep2000
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE Zr_sv 04Jan2005
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE S 06Sep2000
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 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
Optimization of the real space projectors (new method)
maximal supplied QI-value = 13.42
optimisation between [QCUT,QGAM] = [ 8.18, 16.37] = [ 18.76, 75.03] Ry
Optimized for a Real-space Cutoff 1.82 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 9 8.184 13.244 0.54E-04 0.28E-04 0.31E-07
0 9 8.184 14.240 0.89E-04 0.57E-04 0.57E-07
1 8 8.184 4.828 0.41E-04 0.10E-04 0.49E-07
1 8 8.184 3.934 0.16E-03 0.61E-04 0.11E-06
2 8 8.184 87.714 0.41E-03 0.29E-03 0.28E-06
2 8 8.184 59.874 0.40E-03 0.28E-03 0.27E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 15.12
optimisation between [QCUT,QGAM] = [ 8.16, 16.48] = [ 18.66, 76.04] Ry
Optimized for a Real-space Cutoff 1.77 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 9 8.164 12.107 0.31E-04 0.65E-05 0.28E-07
0 9 8.164 9.948 0.43E-04 0.17E-04 0.65E-07
1 8 8.164 3.563 0.38E-04 0.67E-04 0.43E-07
1 8 8.164 4.524 0.44E-03 0.37E-03 0.39E-06
2 8 8.164 87.261 0.32E-03 0.52E-04 0.32E-06
2 8 8.164 70.950 0.32E-03 0.54E-04 0.32E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 8.14, 16.47] = [ 18.53, 75.95] Ry
Optimized for a Real-space Cutoff 1.53 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 8.135 187.594 0.67E-04 0.21E-03 0.17E-06
0 7 8.135 164.243 0.67E-04 0.21E-03 0.16E-06
1 7 8.135 67.533 0.42E-03 0.82E-03 0.97E-07
1 7 8.135 50.729 0.41E-03 0.81E-03 0.96E-07
PAW_PBE Ba_sv 06Sep2000 :
energy of atom 1 EATOM= -700.8560
kinetic energy error for atom= 0.0063 (will be added to EATOM!!)
PAW_PBE Zr_sv 04Jan2005 :
energy of atom 2 EATOM=-1284.2219
kinetic energy error for atom= 0.0628 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 3 EATOM= -276.8230
kinetic energy error for atom= 0.0263 (will be added to EATOM!!)
POSCAR: * (BaZrS3)4 (Pnma) ~ BaZrS3_mp-540771_s
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 0.047 0.250 0.010- 17 3.19 13 3.21 11 3.21 18 3.24 12 3.40 14 3.40 9 3.46 15 3.46
6 4.10 8 4.10
2 0.547 0.250 0.490- 18 3.19 14 3.21 12 3.21 17 3.24 13 3.40 11 3.40 10 3.46 16 3.46
5 4.10 7 4.10
3 0.953 0.750 0.990- 19 3.19 15 3.21 9 3.21 20 3.24 10 3.40 16 3.40 11 3.46 13 3.46
6 4.10 8 4.10
4 0.453 0.750 0.510- 20 3.19 16 3.21 10 3.21 19 3.24 15 3.40 9 3.40 12 3.46 14 3.46
5 4.10 7 4.10
5 0.000 0.000 0.500- 17 2.55 19 2.55 11 2.56 15 2.56 14 2.57 10 2.57 2 4.10 4 4.10
6 0.500 0.500 0.000- 18 2.55 20 2.55 12 2.56 16 2.56 13 2.57 9 2.57 1 4.10 3 4.10
7 0.000 0.500 0.500- 17 2.55 19 2.55 9 2.56 13 2.56 12 2.57 16 2.57 2 4.10 4 4.10
8 0.500 0.000 0.000- 18 2.55 20 2.55 10 2.56 14 2.56 11 2.57 15 2.57 1 4.10 3 4.10
9 0.213 0.533 0.787- 7 2.56 6 2.57 3 3.21 4 3.40 1 3.46
10 0.713 0.967 0.713- 8 2.56 5 2.57 4 3.21 3 3.40 2 3.46
11 0.787 0.033 0.213- 5 2.56 8 2.57 1 3.21 2 3.40 3 3.46
12 0.287 0.467 0.287- 6 2.56 7 2.57 2 3.21 1 3.40 4 3.46
13 0.787 0.467 0.213- 7 2.56 6 2.57 1 3.21 2 3.40 3 3.46
14 0.287 0.033 0.287- 8 2.56 5 2.57 2 3.21 1 3.40 4 3.46
15 0.213 0.967 0.787- 5 2.56 8 2.57 3 3.21 4 3.40 1 3.46
16 0.713 0.533 0.713- 6 2.56 7 2.57 4 3.21 3 3.40 2 3.46
17 0.994 0.250 0.562- 5 2.55 7 2.55 1 3.19 2 3.24
18 0.494 0.250 0.938- 6 2.55 8 2.55 2 3.19 1 3.24
19 0.006 0.750 0.438- 5 2.55 7 2.55 3 3.19 4 3.24
20 0.506 0.750 0.062- 6 2.55 8 2.55 4 3.19 3 3.24
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.0581858600
B/A-ratio = 1.0153800314
C/A-ratio = 1.4226542824
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, 7.0581858600)
A2 = ( 7.1667409800, 0.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 10.0413583400, 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 orthorhombic supercell.
Subroutine GETGRP returns: Found 8 space group operations
(whereof 2 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry S_2 .
The point group associated with its full space group is D_2h.
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 8 space group operations
(whereof 2 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry S_2 .
The point group associated with its full space group is D_2h.
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 8 space group operations
(whereof 2 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The overall configuration has the point symmetry S_2 .
The point group associated with its full space group is D_2h.
Subroutine INISYM returns: Found 8 space group operations
(whereof 2 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 507.9340
direct lattice vectors reciprocal lattice vectors
7.166740980 0.000000000 0.000000000 0.139533437 0.000000000 0.000000000
0.000000000 10.041358340 0.000000000 0.000000000 0.099588120 0.000000000
0.000000000 0.000000000 7.058185860 0.000000000 0.000000000 0.141679465
length of vectors
7.166740980 10.041358340 7.058185860 0.139533437 0.099588120 0.141679465
position of ions in fractional coordinates (direct lattice)
0.047194480 0.250000000 0.009578400
0.547194480 0.250000000 0.490421600
0.952805520 0.750000000 0.990421600
0.452805520 0.750000000 0.509578400
0.000000000 0.000000000 0.500000000
0.500000000 0.500000000 0.000000000
0.000000000 0.500000000 0.500000000
0.500000000 0.000000000 0.000000000
0.213233930 0.532646690 0.786755550
0.713233930 0.967353310 0.713244450
0.786766070 0.032646690 0.213244450
0.286766070 0.467353310 0.286755550
0.786766070 0.467353310 0.213244450
0.286766070 0.032646690 0.286755550
0.213233930 0.967353310 0.786755550
0.713233930 0.532646690 0.713244450
0.993974660 0.250000000 0.561527730
0.493974660 0.250000000 0.938472270
0.006025340 0.750000000 0.438472270
0.506025340 0.750000000 0.061527730
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
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
----------------------------------------------------------------------------------------
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)
0.069766718 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.049794060 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.070839733 0.000000000 0.000000000 0.500000000
Length of vectors
0.069766718 0.049794060 0.070839733
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
0.500000 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 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
0.069767 0.000000 0.000000 1.000000
0.000000 0.049794 0.000000 1.000000
0.069767 0.049794 0.000000 1.000000
0.000000 0.000000 0.070840 1.000000
0.069767 0.000000 0.070840 1.000000
0.000000 0.049794 0.070840 1.000000
0.069767 0.049794 0.070840 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 128
number of dos NEDOS = 301 number of ions NIONS = 20
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 31360
max r-space proj IRMAX = 1612 max aug-charges IRDMAX= 4064
dimension x,y,z NGX = 28 NGY = 40 NGZ = 28
dimension x,y,z NGXF= 56 NGYF= 80 NGZF= 56
support grid NGXF= 56 NGYF= 80 NGZF= 56
ions per type = 4 4 12
NGX,Y,Z is equivalent to a cutoff of 6.50, 6.62, 6.60 a.u.
NGXF,Y,Z is equivalent to a cutoff of 12.99, 13.24, 13.19 a.u.
SYSTEM = unknown system
POSCAR = * (BaZrS3)4 (Pnma) ~ BaZrS3_mp-540771_s
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 258.7 eV 19.01 Ry 4.36 a.u. 9.40 13.17 9.26*2*pi/ulx,y,z
ENINI = 258.7 initial cutoff
ENAUG = 461.3 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= -5 # 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 = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.117E-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 = 137.33 91.22 32.07
Ionic Valenz
ZVAL = 10.00 12.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.98 1.45 1.02
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 160.0000 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 = 38 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 = 0.20E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 25.40 171.39
Fermi-wavevector in a.u.,A,eV,Ry = 1.113899 2.104964 16.881708 1.240771
Thomas-Fermi vector in A = 2.250488
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after 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 48
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 258.69
volume of cell : 507.93
direct lattice vectors reciprocal lattice vectors
7.166740980 0.000000000 0.000000000 0.139533437 0.000000000 0.000000000
0.000000000 10.041358340 0.000000000 0.000000000 0.099588120 0.000000000
0.000000000 0.000000000 7.058185860 0.000000000 0.000000000 0.141679465
length of vectors
7.166740980 10.041358340 7.058185860 0.139533437 0.099588120 0.141679465
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.06976672 0.00000000 0.00000000 0.125
0.00000000 0.04979406 0.00000000 0.125
0.06976672 0.04979406 0.00000000 0.125
0.00000000 0.00000000 0.07083973 0.125
0.06976672 0.00000000 0.07083973 0.125
0.00000000 0.04979406 0.07083973 0.125
0.06976672 0.04979406 0.07083973 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
0.50000000 0.50000000 0.00000000 0.125
0.00000000 0.00000000 0.50000000 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)
0.04719448 0.25000000 0.00957840
0.54719448 0.25000000 0.49042160
0.95280552 0.75000000 0.99042160
0.45280552 0.75000000 0.50957840
0.00000000 0.00000000 0.50000000
0.50000000 0.50000000 0.00000000
0.00000000 0.50000000 0.50000000
0.50000000 0.00000000 0.00000000
0.21323393 0.53264669 0.78675555
0.71323393 0.96735331 0.71324445
0.78676607 0.03264669 0.21324445
0.28676607 0.46735331 0.28675555
0.78676607 0.46735331 0.21324445
0.28676607 0.03264669 0.28675555
0.21323393 0.96735331 0.78675555
0.71323393 0.53264669 0.71324445
0.99397466 0.25000000 0.56152773
0.49397466 0.25000000 0.93847227
0.00602534 0.75000000 0.43847227
0.50602534 0.75000000 0.06152773
position of ions in cartesian coordinates (Angst):
0.33823061 2.51033959 0.06760613
3.92160110 2.51033959 3.46148680
6.82851037 7.53101875 6.99057973
3.24513988 7.53101875 3.59669906
0.00000000 0.00000000 3.52909293
3.58337049 5.02067917 0.00000000
0.00000000 5.02067917 3.52909293
3.58337049 0.00000000 0.00000000
1.52819234 5.34849628 5.55306690
5.11156283 9.71354123 5.03421189
5.63854864 0.32781711 1.50511896
2.05517815 4.69286206 2.02397397
5.63854864 4.69286206 1.50511896
2.05517815 0.32781711 2.02397397
1.52819234 9.71354123 5.55306690
5.11156283 5.34849628 5.03421189
7.12355893 2.51033959 3.96336708
3.54018844 2.51033959 6.62391171
0.04318205 7.53101875 3.09481878
3.62655254 7.53101875 0.43427415
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 4831
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 4778
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 4830
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 4808
k-point 5 : 0.0000 0.0000 0.5000 plane waves: 4806
k-point 6 : 0.5000 0.0000 0.5000 plane waves: 4804
k-point 7 : 0.0000 0.5000 0.5000 plane waves: 4800
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 4784
maximum and minimum number of plane-waves per node : 4831 4778
maximum number of plane-waves: 4831
maximum index in each direction:
IXMAX= 9 IYMAX= 13 IZMAX= 9
IXMIN= -9 IYMIN= -13 IZMIN= -9
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 40 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 40 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 39607. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3107. kBytes
fftplans : 307. kBytes
grid : 2950. kBytes
one-center: 622. kBytes
wavefun : 2621. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 19 NGY = 27 NGZ = 19
(NGX = 56 NGY = 80 NGZ = 56)
gives a total of 9747 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 160.0000000 magnetization 0.0030000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1526
Maximum index for augmentation-charges 270 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.222
Maximum number of real-space cells 3x 2x 3
Maximum number of reciprocal cells 3x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 4096
total energy-change (2. order) : 0.6063640E+03 (-0.5399913E+04)
number of electron 160.0000000 magnetization 0.0030000
augmentation part 160.0000000 magnetization 0.0030000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9034.49647385
-Hartree energ DENC = -2182.79677323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.40323076
PAW double counting = 8695.42488598 -8570.76087539
entropy T*S EENTRO = -0.00482688
eigenvalues EBANDS = -574.26375200
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 606.36403714 eV
energy without entropy = 606.36886402 energy(sigma->0) = 606.36564610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 6016
total energy-change (2. order) :-0.7050867E+03 (-0.6941565E+03)
number of electron 160.0000000 magnetization 0.0030000
augmentation part 160.0000000 magnetization 0.0030000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9034.49647385
-Hartree energ DENC = -2182.79677323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.40323076
PAW double counting = 8695.42488598 -8570.76087539
entropy T*S EENTRO = 0.03898306
eigenvalues EBANDS = -1279.39428951
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.72269043 eV
energy without entropy = -98.76167349 energy(sigma->0) = -98.73568478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 8128
total energy-change (2. order) :-0.4030438E+02 (-0.4024332E+02)
number of electron 160.0000000 magnetization 0.0030000
augmentation part 160.0000000 magnetization 0.0030000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9034.49647385
-Hartree energ DENC = -2182.79677323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.40323076
PAW double counting = 8695.42488598 -8570.76087539
entropy T*S EENTRO = 0.04939169
eigenvalues EBANDS = -1319.70907912
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.02707142 eV
energy without entropy = -139.07646310 energy(sigma->0) = -139.04353531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 5696
total energy-change (2. order) :-0.3539699E+00 (-0.3539525E+00)
number of electron 160.0000000 magnetization 0.0030000
augmentation part 160.0000000 magnetization 0.0030000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9034.49647385
-Hartree energ DENC = -2182.79677323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.40323076
PAW double counting = 8695.42488598 -8570.76087539
entropy T*S EENTRO = 0.04953722
eigenvalues EBANDS = -1320.06319451
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.38104127 eV
energy without entropy = -139.43057849 energy(sigma->0) = -139.39755368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 6976
total energy-change (2. order) :-0.6223811E-02 (-0.6223744E-02)
number of electron 160.0000076 magnetization 0.0016168
augmentation part -16.1221014 magnetization 0.0017875
Broyden mixing:
rms(total) = 0.31384E+01 rms(broyden)= 0.31382E+01
rms(prec ) = 0.36316E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9034.49647385
-Hartree energ DENC = -2182.79677323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.40323076
PAW double counting = 8695.42488598 -8570.76087539
entropy T*S EENTRO = 0.04953845
eigenvalues EBANDS = -1320.06941956
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.38726508 eV
energy without entropy = -139.43680354 energy(sigma->0) = -139.40377790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 4224
total energy-change (2. order) : 0.1190528E+02 (-0.3218553E+01)
number of electron 160.0000068 magnetization 0.0006695
augmentation part -15.2395917 magnetization -0.0023961
Broyden mixing:
rms(total) = 0.16077E+01 rms(broyden)= 0.16076E+01
rms(prec ) = 0.16572E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4522
1.4522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9034.49647385
-Hartree energ DENC = -2120.96233860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 447.10171787
PAW double counting = 10943.13142122 -10833.80643242
entropy T*S EENTRO = 0.03509171
eigenvalues EBANDS = -1355.34358798
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.48198029 eV
energy without entropy = -127.51707201 energy(sigma->0) = -127.49367753
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 7168
total energy-change (2. order) :-0.2984619E-02 (-0.2934885E+00)
number of electron 160.0000062 magnetization -0.0002213
augmentation part -15.2886164 magnetization -0.0004840
Broyden mixing:
rms(total) = 0.87022E+00 rms(broyden)= 0.87009E+00
rms(prec ) = 0.89790E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8416
1.2566 2.4267
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9034.49647385
-Hartree energ DENC = -2109.94674612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 447.71718472
PAW double counting = 13478.42484553 -13372.35160323
entropy T*S EENTRO = 0.03284215
eigenvalues EBANDS = -1363.72363586
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.48496491 eV
energy without entropy = -127.51780706 energy(sigma->0) = -127.49591229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 4672
total energy-change (2. order) :-0.7708954E-01 (-0.9723131E-01)
number of electron 160.0000061 magnetization -0.0000511
augmentation part -15.4903992 magnetization 0.0005810
Broyden mixing:
rms(total) = 0.16927E+00 rms(broyden)= 0.16921E+00
rms(prec ) = 0.23212E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5075
2.3901 1.0662 1.0662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9034.49647385
-Hartree energ DENC = -2124.13610269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.82810847
PAW double counting = 16316.41270726 -16206.52372309
entropy T*S EENTRO = 0.03375072
eigenvalues EBANDS = -1354.53894302
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.56205445 eV
energy without entropy = -127.59580517 energy(sigma->0) = -127.57330469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 5440
total energy-change (2. order) : 0.6882330E-01 (-0.3532876E-01)
number of electron 160.0000061 magnetization -0.0000071
augmentation part -15.3594273 magnetization 0.0001834
Broyden mixing:
rms(total) = 0.51058E-01 rms(broyden)= 0.51032E-01
rms(prec ) = 0.61745E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3393
2.2961 1.1904 0.9352 0.9352
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9034.49647385
-Hartree energ DENC = -2118.18010506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.85129510
PAW double counting = 16203.40519227 -16094.78618367
entropy T*S EENTRO = 0.03250017
eigenvalues EBANDS = -1359.17807787
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.49323116 eV
energy without entropy = -127.52573132 energy(sigma->0) = -127.50406454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 5952
total energy-change (2. order) : 0.1636204E-03 (-0.1764313E-02)
number of electron 160.0000061 magnetization 0.0000109
augmentation part -15.3877562 magnetization 0.0001292
Broyden mixing:
rms(total) = 0.21792E-01 rms(broyden)= 0.21782E-01
rms(prec ) = 0.26886E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5364
2.4280 2.4280 1.0660 1.0660 0.6936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9034.49647385
-Hartree energ DENC = -2120.34477327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.91754103
PAW double counting = 16121.90792981 -16012.90697212
entropy T*S EENTRO = 0.03260961
eigenvalues EBANDS = -1357.46155050
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.49306753 eV
energy without entropy = -127.52567715 energy(sigma->0) = -127.50393741
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 5824
total energy-change (2. order) :-0.2443440E-02 (-0.3460018E-03)
number of electron 160.0000061 magnetization 0.0000004
augmentation part -15.3870342 magnetization 0.0001393
Broyden mixing:
rms(total) = 0.16631E-01 rms(broyden)= 0.16630E-01
rms(prec ) = 0.19797E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4271
2.6876 2.2972 1.0846 1.0846 0.7044 0.7044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9034.49647385
-Hartree energ DENC = -2122.07159403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.05840768
PAW double counting = 16130.12232737 -16020.72470632
entropy T*S EENTRO = 0.03254041
eigenvalues EBANDS = -1356.27463399
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.49551097 eV
energy without entropy = -127.52805139 energy(sigma->0) = -127.50635778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 5888
total energy-change (2. order) : 0.2058170E-03 (-0.6719188E-04)
number of electron 160.0000061 magnetization -0.0000023
augmentation part -15.3800175 magnetization -0.0000300
Broyden mixing:
rms(total) = 0.75963E-02 rms(broyden)= 0.75957E-02
rms(prec ) = 0.82394E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4159
2.5016 2.5016 1.2263 1.2263 0.9134 0.9134 0.6289
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9034.49647385
-Hartree energ DENC = -2121.73189609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.05646272
PAW double counting = 16132.38193211 -16023.06564326
entropy T*S EENTRO = 0.03250457
eigenvalues EBANDS = -1356.53081311
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.49530516 eV
energy without entropy = -127.52780972 energy(sigma->0) = -127.50614001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 5824
total energy-change (2. order) :-0.1965619E-04 (-0.1150929E-04)
number of electron 160.0000061 magnetization 0.0000013
augmentation part -15.3785076 magnetization 0.0000838
Broyden mixing:
rms(total) = 0.17311E-02 rms(broyden)= 0.17305E-02
rms(prec ) = 0.20115E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4535
2.6660 2.6660 1.4686 1.4686 0.9813 0.9813 0.7730 0.6234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9034.49647385
-Hartree energ DENC = -2121.60564414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.05225478
PAW double counting = 16119.73249658 -16010.46754956
entropy T*S EENTRO = 0.03249920
eigenvalues EBANDS = -1356.60152959
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.49532481 eV
energy without entropy = -127.52782402 energy(sigma->0) = -127.50615788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 5632
total energy-change (2. order) :-0.2035901E-04 (-0.2161417E-05)
number of electron 160.0000061 magnetization 0.0000008
augmentation part -15.3791088 magnetization -0.0000086
Broyden mixing:
rms(total) = 0.13677E-02 rms(broyden)= 0.13676E-02
rms(prec ) = 0.16121E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4213
2.8397 2.4742 1.5811 1.5811 0.9941 0.9941 0.8523 0.8523 0.6231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9034.49647385
-Hartree energ DENC = -2121.67456959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.05669780
PAW double counting = 16115.07110908 -16005.80576642
entropy T*S EENTRO = 0.03249893
eigenvalues EBANDS = -1356.53746287
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.49534517 eV
energy without entropy = -127.52784410 energy(sigma->0) = -127.50617815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 4864
total energy-change (2. order) :-0.5028814E-06 (-0.1091920E-05)
number of electron 160.0000061 magnetization 0.0000008
augmentation part -15.3791088 magnetization -0.0000086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9034.49647385
-Hartree energ DENC = -2121.63176114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.05718898
PAW double counting = 16118.24399389 -16008.99254543
entropy T*S EENTRO = 0.03249193
eigenvalues EBANDS = -1356.56686181
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.49534568 eV
energy without entropy = -127.52783760 energy(sigma->0) = -127.50617632
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.2192 1.0638 0.9698
(the norm of the test charge is 1.0000)
1 -35.0574 2 -35.0574 3 -35.0574 4 -35.0574 5 -80.3466
6 -80.3466 7 -80.3466 8 -80.3466 9 -86.3670 10 -86.3670
11 -86.3670 12 -86.3670 13 -86.3670 14 -86.3670 15 -86.3670
16 -86.3670 17 -86.4290 18 -86.4290 19 -86.4290 20 -86.4290
E-fermi : 3.7197 XC(G=0): -9.4155 alpha+bet :-11.1188
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -45.3343 1.00000
2 -45.3340 1.00000
3 -45.3338 1.00000
4 -45.3336 1.00000
5 -23.3916 1.00000
6 -23.3908 1.00000
7 -23.3880 1.00000
8 -23.3861 1.00000
9 -23.3783 1.00000
10 -23.3778 1.00000
11 -23.3746 1.00000
12 -23.3740 1.00000
13 -23.3692 1.00000
14 -23.3675 1.00000
15 -23.3613 1.00000
16 -23.3605 1.00000
17 -22.8498 1.00000
18 -22.8436 1.00000
19 -22.8414 1.00000
20 -22.8378 1.00000
21 -8.9046 1.00000
22 -8.5634 1.00000
23 -8.5314 1.00000
24 -8.4809 1.00000
25 -8.4370 1.00000
26 -8.3747 1.00000
27 -8.2719 1.00000
28 -8.1593 1.00000
29 -8.1512 1.00000
30 -8.0931 1.00000
31 -8.0909 1.00000
32 -8.0414 1.00000
33 -8.0360 1.00000
34 -7.6593 1.00000
35 -7.4023 1.00000
36 -7.2866 1.00000
37 -7.2858 1.00000
38 -7.2585 1.00000
39 -7.2450 1.00000
40 -7.2192 1.00000
41 -7.1994 1.00000
42 -7.0986 1.00000
43 -6.8151 1.00000
44 -6.7611 1.00000
45 -0.6545 1.00000
46 -0.2746 1.00000
47 -0.0408 1.00000
48 0.1680 1.00000
49 0.3965 1.00000
50 0.4143 1.00000
51 0.4592 1.00000
52 0.7025 1.00000
53 0.7382 1.00000
54 0.7536 1.00000
55 1.0834 1.00000
56 1.2310 1.00000
57 1.2334 1.00000
58 1.2892 1.00000
59 1.3488 1.00000
60 1.5302 1.00000
61 1.5368 1.00000
62 1.7217 1.00000
63 1.7786 1.00000
64 1.7947 1.00000
65 1.9746 1.00000
66 2.0289 1.00000
67 2.4133 1.00000
68 2.4619 1.00000
69 2.7937 1.00000
70 2.8046 1.00000
71 2.8615 1.00000
72 3.2342 1.00159
73 3.2952 1.00527
74 3.3370 1.01047
75 3.3409 1.01109
76 3.4334 1.03056
77 3.5107 1.02920
78 3.5773 0.96406
79 3.5965 0.92709
80 3.6166 0.87845
81 4.6307 -0.00000
82 4.7227 -0.00000
83 4.7740 -0.00000
84 4.8975 -0.00000
85 6.1067 -0.00000
86 6.1117 -0.00000
87 6.4039 -0.00000
88 6.4707 -0.00000
89 6.5547 -0.00000
90 6.6873 -0.00000
91 6.9179 -0.00000
92 7.2185 -0.00000
93 7.4971 -0.00000
94 7.5927 -0.00000
95 7.6019 -0.00000
96 7.7237 -0.00000
97 7.9486 -0.00000
98 7.9543 -0.00000
99 8.0834 -0.00000
100 8.1548 -0.00000
101 8.2346 -0.00000
102 8.2631 -0.00000
103 8.3917 -0.00000
104 8.4758 -0.00000
105 8.4818 -0.00000
106 8.5874 -0.00000
107 8.9552 -0.00000
108 9.2076 0.00000
109 9.2997 0.00000
110 9.3379 0.00000
111 9.3599 0.00000
112 9.5058 0.00000
113 9.6213 0.00000
114 10.0201 0.00000
115 10.0239 0.00000
116 10.1347 0.00000
117 10.1725 0.00000
118 10.1942 0.00000
119 10.3989 0.00000
120 10.4119 0.00000
121 10.7288 0.00000
122 11.0092 0.00000
123 11.4356 0.00000
124 11.4668 0.00000
125 11.6064 0.00000
126 11.6298 0.00000
127 11.6382 0.00000
128 11.8097 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -45.3339 1.00000
2 -45.3339 1.00000
3 -45.3337 1.00000
4 -45.3337 1.00000
5 -23.3873 1.00000
6 -23.3873 1.00000
7 -23.3832 1.00000
8 -23.3832 1.00000
9 -23.3831 1.00000
10 -23.3831 1.00000
11 -23.3701 1.00000
12 -23.3701 1.00000
13 -23.3698 1.00000
14 -23.3698 1.00000
15 -23.3669 1.00000
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0.315E+02 0.117E-12 0.106E+02 -.311E+02 -.304E-13 -.105E+02 -.426E+00 0.000E+00 -.574E-01 -.617E-03 0.562E-13 -.453E-03
0.315E+02 -.121E-11 -.106E+02 -.311E+02 -.201E-14 0.105E+02 -.426E+00 0.000E+00 0.574E-01 -.617E-03 0.837E-13 0.453E-03
-.315E+02 0.134E-11 -.106E+02 0.311E+02 0.984E-14 0.105E+02 0.426E+00 0.000E+00 0.574E-01 0.617E-03 -.632E-13 0.453E-03
-.315E+02 0.114E-11 0.106E+02 0.311E+02 -.258E-13 -.105E+02 0.426E+00 0.000E+00 -.574E-01 0.617E-03 -.875E-13 -.453E-03
-.698E-10 0.468E-12 0.106E-09 0.533E-14 -.355E-14 -.107E-13 0.000E+00 0.000E+00 0.000E+00 0.934E-13 -.551E-14 -.247E-12
-.692E-10 0.875E-12 0.122E-09 -.311E-14 0.000E+00 -.391E-13 0.000E+00 0.000E+00 0.000E+00 -.876E-13 0.254E-13 -.476E-13
-.698E-10 0.411E-13 0.106E-09 -.143E-13 -.604E-13 0.568E-13 0.000E+00 0.000E+00 0.000E+00 0.740E-13 0.868E-13 -.268E-12
-.693E-10 -.731E-12 0.120E-09 -.977E-14 -.114E-12 0.213E-13 0.000E+00 0.000E+00 0.000E+00 -.103E-12 0.542E-13 -.414E-13
0.120E+02 -.129E+02 -.179E+02 -.122E+02 0.132E+02 0.180E+02 0.198E+00 -.193E+00 -.612E-01 -.222E-03 0.176E-03 0.270E-03
0.120E+02 0.129E+02 0.179E+02 -.122E+02 -.132E+02 -.180E+02 0.198E+00 0.193E+00 0.612E-01 -.222E-03 -.176E-03 -.270E-03
-.120E+02 -.129E+02 0.179E+02 0.122E+02 0.132E+02 -.180E+02 -.198E+00 -.193E+00 0.612E-01 0.222E-03 0.176E-03 -.270E-03
-.120E+02 0.129E+02 -.179E+02 0.122E+02 -.132E+02 0.180E+02 -.198E+00 0.193E+00 -.612E-01 0.222E-03 -.176E-03 0.270E-03
-.120E+02 0.129E+02 0.179E+02 0.122E+02 -.132E+02 -.180E+02 -.198E+00 0.193E+00 0.612E-01 0.222E-03 -.176E-03 -.270E-03
-.120E+02 -.129E+02 -.179E+02 0.122E+02 0.132E+02 0.180E+02 -.198E+00 -.193E+00 -.612E-01 0.222E-03 0.176E-03 0.270E-03
0.120E+02 0.129E+02 -.179E+02 -.122E+02 -.132E+02 0.180E+02 0.198E+00 0.193E+00 -.612E-01 -.222E-03 -.176E-03 0.270E-03
0.120E+02 -.129E+02 0.179E+02 -.122E+02 0.132E+02 -.180E+02 0.198E+00 -.193E+00 0.612E-01 -.222E-03 0.176E-03 -.270E-03
-.124E+02 0.182E-11 -.279E+02 0.125E+02 0.460E-13 0.281E+02 -.746E-01 0.000E+00 -.188E+00 0.103E-03 0.113E-13 0.658E-03
-.124E+02 -.585E-12 0.279E+02 0.125E+02 0.364E-13 -.281E+02 -.746E-01 0.000E+00 0.188E+00 0.103E-03 0.379E-13 -.658E-03
0.124E+02 -.242E-12 0.279E+02 -.125E+02 0.322E-13 -.281E+02 0.746E-01 0.000E+00 0.188E+00 -.103E-03 -.428E-13 -.658E-03
0.124E+02 0.128E-11 -.279E+02 -.125E+02 0.666E-13 0.281E+02 0.746E-01 0.000E+00 -.188E+00 -.103E-03 -.740E-13 0.658E-03
-----------------------------------------------------------------------------------------------
-.507E-09 0.697E-11 0.977E-09 -.195E-13 0.196E-13 -.320E-13 0.000E+00 0.000E+00 0.278E-16 -.104E-12 0.130E-12 -.573E-12
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.33823 2.51034 0.06761 0.000224 0.000000 0.033323
3.92160 2.51034 3.46149 0.000224 0.000000 -0.033323
6.82851 7.53102 6.99058 -0.000224 0.000000 -0.033323
3.24514 7.53102 3.59670 -0.000224 0.000000 0.033323
0.00000 0.00000 3.52909 0.000000 0.000000 -0.000000
3.58337 5.02068 0.00000 0.000000 0.000000 -0.000000
0.00000 5.02068 3.52909 0.000000 0.000000 -0.000000
3.58337 0.00000 0.00000 0.000000 0.000000 -0.000000
1.52819 5.34850 5.55307 -0.038891 0.047579 0.019229
5.11156 9.71354 5.03421 -0.038891 -0.047579 -0.019229
5.63855 0.32782 1.50512 0.038891 0.047579 -0.019229
2.05518 4.69286 2.02397 0.038891 -0.047579 0.019229
5.63855 4.69286 1.50512 0.038891 -0.047579 -0.019229
2.05518 0.32782 2.02397 0.038891 0.047579 0.019229
1.52819 9.71354 5.55307 -0.038891 -0.047579 0.019229
5.11156 5.34850 5.03421 -0.038891 0.047579 -0.019229
7.12356 2.51034 3.96337 -0.006914 -0.000000 0.028475
3.54019 2.51034 6.62391 -0.006914 0.000000 -0.028475
0.04318 7.53102 3.09482 0.006914 0.000000 -0.028475
3.62655 7.53102 0.43427 0.006914 -0.000000 0.028475
-----------------------------------------------------------------------------------
total drift: -0.000000 0.000000 0.000000
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -127.4953456758 eV
energy without entropy= -127.5278376043 energy(sigma->0) = -127.50617632
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 25.6 %
volume of typ 2: 10.1 %
volume of typ 3: 10.5 %
total charge
# of ion s p d tot
------------------------------------------
1 2.015 5.839 0.466 8.319
2 2.015 5.839 0.466 8.319
3 2.015 5.839 0.466 8.319
4 2.015 5.839 0.466 8.319
5 2.096 5.995 1.436 9.526
6 2.096 5.995 1.436 9.526
7 2.096 5.995 1.436 9.526
8 2.096 5.995 1.436 9.526
9 1.153 2.116 0.010 3.279
10 1.153 2.116 0.010 3.279
11 1.153 2.116 0.010 3.279
12 1.153 2.116 0.010 3.279
13 1.153 2.116 0.010 3.279
14 1.153 2.116 0.010 3.279
15 1.153 2.116 0.010 3.279
16 1.153 2.116 0.010 3.279
17 1.154 2.117 0.011 3.283
18 1.154 2.117 0.011 3.283
19 1.154 2.117 0.011 3.283
20 1.154 2.117 0.011 3.283
--------------------------------------------------
tot 30.28 72.73 7.74 110.75
magnetization (x)
# of ion s p d tot
------------------------------------------
1 -0.000 0.000 0.000 -0.000
2 -0.000 0.000 0.000 -0.000
3 -0.000 0.000 0.000 -0.000
4 -0.000 0.000 0.000 -0.000
5 -0.000 0.000 -0.000 -0.000
6 -0.000 0.000 -0.000 -0.000
7 -0.000 0.000 -0.000 -0.000
8 -0.000 0.000 -0.000 -0.000
9 0.000 0.000 -0.000 0.000
10 0.000 0.000 -0.000 0.000
11 0.000 0.000 -0.000 0.000
12 0.000 0.000 -0.000 0.000
13 0.000 0.000 -0.000 0.000
14 0.000 0.000 -0.000 0.000
15 0.000 0.000 -0.000 0.000
16 0.000 0.000 -0.000 0.000
17 0.000 0.000 -0.000 0.000
18 0.000 0.000 -0.000 0.000
19 0.000 0.000 -0.000 0.000
20 0.000 0.000 -0.000 0.000
--------------------------------------------------
tot -0.00 0.00 -0.00 -0.00
total amount of memory used by VASP MPI-rank0 39607. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3107. kBytes
fftplans : 307. kBytes
grid : 2950. kBytes
one-center: 622. kBytes
wavefun : 2621. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 199.892
User time (sec): 196.974
System time (sec): 2.919
Elapsed time (sec): 271.260
Maximum memory used (kb): 616208.
Average memory used (kb): N/A
Minor page faults: 170956
Major page faults: 101
Voluntary context switches: 171745