vasp.6.3.1 04May22 (build Jun 24 2022 14:24:36) complex
MD_VERSION_INFO: Compiled 2022-06-24T12:52:24-UTC in mrdevlin:/home/medea/data/
build/vasp6.3.1/17134/x86_64/src/src/build/std from svn 17134
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2023.01.03 15:24:11
running on 60 total cores
distrk: each k-point on 60 cores, 1 groups
distr: one band on NCORE= 6 cores, 10 groups
--------------------------------------------------------------------------------------------------------
INCAR:
NPAR = 10
SYSTEM = (Cs2AgInCl6)4 (Fm-3m) ~ Cs2InAgCl6_mp-1096926_symmetrized.cif (VASP)
LORBIT = 10
PREC = Normal
ENCUT = 262.472
IBRION = -1
NSW = 0
ISIF = 0
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NWRITE = 1
NELM = 60
ALGO = Damped
TIME = 0.4
NKREDX = 1
NKREDY = 1
NKREDZ = 1
ISPIN = 1
INIWAV = 1
ISTART = 1
ICHARG = 1
LWAVE = .TRUE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 2.35 1.44 1.34 0.99
NPAR = 60
POTCAR: PAW_PBE Cs_sv 08Apr2002
POTCAR: PAW_PBE In_d 06Sep2000
POTCAR: PAW_PBE Ag 02Apr2005
POTCAR: PAW_PBE Cl 06Sep2000
POTCAR: PAW_PBE Cs_sv 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
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 = 5
number of lm-projection operators is LMMAX = 13
POTCAR: PAW_PBE In_d 06Sep2000
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE Ag 02Apr2005
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE Cl 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
PAW_PBE Cs_sv 08Apr2002 :
energy of atom 1 EATOM= -555.6835
kinetic energy error for atom= 0.0137 (will be added to EATOM!!)
PAW_PBE In_d 06Sep2000 :
energy of atom 2 EATOM=-1576.8302
kinetic energy error for atom= 0.0468 (will be added to EATOM!!)
PAW_PBE Ag 02Apr2005 :
energy of atom 3 EATOM=-1037.2675
kinetic energy error for atom= 0.0573 (will be added to EATOM!!)
PAW_PBE Cl 06Sep2000 :
energy of atom 4 EATOM= -409.7259
kinetic energy error for atom= 0.0483 (will be added to EATOM!!)
POSCAR: (Cs2AgInCl6)4 (Fm-3m) ~ Cs2InAgCl6_mp-1
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 0.250 0.250 0.250- 5 3.71 8 3.71 10 3.71 6 3.71 8 3.71 9 3.71 6 3.71 7 3.71
10 3.71 5 3.71 7 3.71 9 3.71 3 4.54 3 4.54 3 4.54 3 4.54
2 0.750 0.750 0.750- 6 3.71 8 3.71 10 3.71 5 3.71 8 3.71 9 3.71 5 3.71 7 3.71
10 3.71 6 3.71 7 3.71 9 3.71 3 4.54 3 4.54 3 4.54 3 4.54
3 0.000 0.000 0.000- 5 2.55 6 2.55 7 2.55 8 2.55 9 2.55 10 2.55 2 4.54 2 4.54
2 4.54 1 4.54 1 4.54 1 4.54 2 4.54 1 4.54
4 0.500 0.500 0.500- 5 2.70 6 2.70 7 2.70 8 2.70 9 2.70 10 2.70
5 0.757 0.243 0.243- 3 2.55 4 2.70 1 3.71 2 3.71 2 3.71 1 3.71
6 0.243 0.757 0.757- 3 2.55 4 2.70 2 3.71 2 3.71 1 3.71 1 3.71
7 0.243 0.243 0.757- 3 2.55 4 2.70 1 3.71 2 3.71 2 3.71 1 3.71
8 0.757 0.757 0.243- 3 2.55 4 2.70 2 3.71 2 3.71 1 3.71 1 3.71
9 0.243 0.757 0.243- 3 2.55 4 2.70 1 3.71 2 3.71 2 3.71 1 3.71
10 0.757 0.243 0.757- 3 2.55 4 2.70 2 3.71 2 3.71 1 3.71 1 3.71
LATTYP: Found a face centered cubic cell.
ALAT = 10.4941994200
Lattice vectors:
A1 = ( 0.0000000000, 5.2470997100, 5.2470997100)
A2 = ( 5.2470997100, 0.0000000000, 5.2470997100)
A3 = ( 5.2470997100, 5.2470997100, 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
face centered cubic supercell.
Subroutine GETGRP returns: Found 48 space group operations
(whereof 48 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry O_h .
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
face centered cubic supercell.
Subroutine GETGRP returns: Found 48 space group operations
(whereof 48 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry O_h .
Subroutine INISYM returns: Found 48 space group operations
(whereof 48 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 288.9269
direct lattice vectors reciprocal lattice vectors
0.000000000 5.247099710 5.247099710 -0.095290737 0.095290737 0.095290737
5.247099710 0.000000000 5.247099710 0.095290737 -0.095290737 0.095290737
5.247099710 5.247099710 0.000000000 0.095290737 0.095290737 -0.095290737
length of vectors
7.420519573 7.420519573 7.420519573 0.165048398 0.165048398 0.165048398
position of ions in fractional coordinates (direct lattice)
0.250000000 0.250000000 0.250000000
0.750000000 0.750000000 0.750000000
0.000000000 0.000000000 0.000000000
0.500000000 0.500000000 0.500000000
0.757471780 0.242528220 0.242528220
0.242528220 0.757471780 0.757471780
0.242528220 0.242528220 0.757471780
0.757471780 0.757471780 0.242528220
0.242528220 0.757471780 0.242528220
0.757471780 0.242528220 0.757471780
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
----------------------------------------------------------------------------------------
KPOINTS: Explicit k-points
Read explicit list of k-points.
Found 43 k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 0.037037
0.333333 0.000000 0.000000 0.296296
0.333333 0.333333 0.000000 0.222222
-0.333333 0.333333 0.000000 0.444444
0.500000 0.250000 0.750000 0.000000
0.500000 0.281250 0.718750 0.000000
0.500000 0.312500 0.687500 0.000000
0.500000 0.343750 0.656250 0.000000
0.500000 0.375000 0.625000 0.000000
0.500000 0.406250 0.593750 0.000000
0.500000 0.437500 0.562500 0.000000
0.500000 0.468750 0.531250 0.000000
0.500000 0.500000 0.500000 0.000000
0.450000 0.450000 0.450000 0.000000
0.400000 0.400000 0.400000 0.000000
0.350000 0.350000 0.350000 0.000000
0.300000 0.300000 0.300000 0.000000
0.250000 0.250000 0.250000 0.000000
0.200000 0.200000 0.200000 0.000000
0.150000 0.150000 0.150000 0.000000
0.100000 0.100000 0.100000 0.000000
0.050000 0.050000 0.050000 0.000000
0.000000 0.000000 0.000000 0.000000
0.045455 0.000000 0.045455 0.000000
0.090909 0.000000 0.090909 0.000000
0.136364 0.000000 0.136364 0.000000
0.181818 0.000000 0.181818 0.000000
0.227273 0.000000 0.227273 0.000000
0.272727 0.000000 0.272727 0.000000
0.318182 0.000000 0.318182 0.000000
0.363636 0.000000 0.363636 0.000000
0.409091 0.000000 0.409091 0.000000
0.454545 0.000000 0.454545 0.000000
0.500000 0.000000 0.500000 0.000000
0.500000 0.050000 0.550000 0.000000
0.500000 0.100000 0.600000 0.000000
0.500000 0.150000 0.650000 0.000000
0.500000 0.200000 0.700000 0.000000
0.500000 0.250000 0.750000 0.000000
0.468750 0.281250 0.750000 0.000000
0.437500 0.312500 0.750000 0.000000
0.406250 0.343750 0.750000 0.000000
0.375000 0.375000 0.750000 0.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 0.037037
-0.031764 0.031764 0.031764 0.296296
0.000000 0.000000 0.063527 0.222222
0.063527 -0.063527 0.000000 0.444444
0.047645 0.095291 0.000000 0.000000
0.047645 0.089335 0.005956 0.000000
0.047645 0.083379 0.011911 0.000000
0.047645 0.077424 0.017867 0.000000
0.047645 0.071468 0.023823 0.000000
0.047645 0.065512 0.029778 0.000000
0.047645 0.059557 0.035734 0.000000
0.047645 0.053601 0.041690 0.000000
0.047645 0.047645 0.047645 0.000000
0.042881 0.042881 0.042881 0.000000
0.038116 0.038116 0.038116 0.000000
0.033352 0.033352 0.033352 0.000000
0.028587 0.028587 0.028587 0.000000
0.023823 0.023823 0.023823 0.000000
0.019058 0.019058 0.019058 0.000000
0.014294 0.014294 0.014294 0.000000
0.009529 0.009529 0.009529 0.000000
0.004765 0.004765 0.004765 0.000000
0.000000 0.000000 0.000000 0.000000
0.000000 0.008663 0.000000 0.000000
0.000000 0.017326 0.000000 0.000000
0.000000 0.025988 0.000000 0.000000
0.000000 0.034651 0.000000 0.000000
0.000000 0.043314 0.000000 0.000000
0.000000 0.051977 0.000000 0.000000
0.000000 0.060640 0.000000 0.000000
0.000000 0.069302 0.000000 0.000000
0.000000 0.077965 0.000000 0.000000
0.000000 0.086628 0.000000 0.000000
0.000000 0.095291 0.000000 0.000000
0.009529 0.095291 -0.000000 0.000000
0.019058 0.095291 0.000000 0.000000
0.028587 0.095291 -0.000000 0.000000
0.038116 0.095291 0.000000 0.000000
0.047645 0.095291 0.000000 0.000000
0.053601 0.089335 0.000000 0.000000
0.059557 0.083379 0.000000 0.000000
0.065512 0.077424 0.000000 0.000000
0.071468 0.071468 0.000000 0.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 43 k-points in BZ NKDIM = 43 number of bands NBANDS= 50
number of dos NEDOS = 301 number of ions NIONS = 10
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 27000
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 4871
dimension x,y,z NGX = 30 NGY = 30 NGZ = 30
dimension x,y,z NGXF= 60 NGYF= 60 NGZF= 60
support grid NGXF= 60 NGYF= 60 NGZF= 60
ions per type = 2 1 1 6
NGX,Y,Z is equivalent to a cutoff of 6.72, 6.72, 6.72 a.u.
NGXF,Y,Z is equivalent to a cutoff of 13.44, 13.44, 13.44 a.u.
SYSTEM = (Cs2AgInCl6)4 (Fm-3m) ~ Cs2InAgCl6_mp-1
POSCAR = (Cs2AgInCl6)4 (Fm-3m) ~ Cs2InAgCl6_mp-1
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 = 1 charge: 1-file 2-atom 10-const
ISPIN = 1 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 = 262.5 eV 19.29 Ry 4.39 a.u. 9.80 9.80 9.80*2*pi/ulx,y,z
ENINI = 262.5 initial cutoff
ENAUG = 449.7 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= 0 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = 0.1E-03 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 0 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.126E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 132.90114.82107.87 35.45
Ionic Valenz
ZVAL = 9.00 13.00 11.00 7.00
Atomic Wigner-Seitz radii
RWIGS = 2.35 1.44 1.34 0.99
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 84.0000 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 = 0.50E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 28.89 194.98
Fermi-wavevector in a.u.,A,eV,Ry = 1.084523 2.049451 16.003027 1.176189
Thomas-Fermi vector in A = 2.220615
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 = 10 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-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 8
reciprocal 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 : 262.47
volume of cell : 288.93
direct lattice vectors reciprocal lattice vectors
0.000000000 5.247099710 5.247099710 -0.095290737 0.095290737 0.095290737
5.247099710 0.000000000 5.247099710 0.095290737 -0.095290737 0.095290737
5.247099710 5.247099710 0.000000000 0.095290737 0.095290737 -0.095290737
length of vectors
7.420519573 7.420519573 7.420519573 0.165048398 0.165048398 0.165048398
k-points in units of 2pi/SCALE and weight: Explicit k-points
0.00000000 0.00000000 0.00000000 0.037
-0.03176358 0.03176358 0.03176358 0.296
0.00000000 0.00000000 0.06352715 0.222
0.06352715 -0.06352715 0.00000000 0.444
0.04764537 0.09529074 0.00000000 0.000
0.04764537 0.08933507 0.00595567 0.000
0.04764537 0.08337940 0.01191134 0.000
0.04764537 0.07742372 0.01786701 0.000
0.04764537 0.07146805 0.02382268 0.000
0.04764537 0.06551238 0.02977836 0.000
0.04764537 0.05955671 0.03573403 0.000
0.04764537 0.05360104 0.04168970 0.000
0.04764537 0.04764537 0.04764537 0.000
0.04288083 0.04288083 0.04288083 0.000
0.03811629 0.03811629 0.03811629 0.000
0.03335176 0.03335176 0.03335176 0.000
0.02858722 0.02858722 0.02858722 0.000
0.02382268 0.02382268 0.02382268 0.000
0.01905815 0.01905815 0.01905815 0.000
0.01429361 0.01429361 0.01429361 0.000
0.00952907 0.00952907 0.00952907 0.000
0.00476454 0.00476454 0.00476454 0.000
0.00000000 0.00000000 0.00000000 0.000
0.00000000 0.00866279 0.00000000 0.000
0.00000000 0.01732559 0.00000000 0.000
0.00000000 0.02598838 0.00000000 0.000
0.00000000 0.03465118 0.00000000 0.000
0.00000000 0.04331397 0.00000000 0.000
0.00000000 0.05197677 0.00000000 0.000
0.00000000 0.06063956 0.00000000 0.000
0.00000000 0.06930236 0.00000000 0.000
0.00000000 0.07796515 0.00000000 0.000
0.00000000 0.08662795 0.00000000 0.000
0.00000000 0.09529074 0.00000000 0.000
0.00952907 0.09529074 -0.00000000 0.000
0.01905815 0.09529074 0.00000000 0.000
0.02858722 0.09529074 -0.00000000 0.000
0.03811629 0.09529074 0.00000000 0.000
0.04764537 0.09529074 0.00000000 0.000
0.05360104 0.08933507 0.00000000 0.000
0.05955671 0.08337940 0.00000000 0.000
0.06551238 0.07742372 0.00000000 0.000
0.07146805 0.07146805 0.00000000 0.000
k-points in reciprocal lattice and weights: Explicit k-points
0.00000000 0.00000000 0.00000000 0.037
0.33333330 0.00000000 0.00000000 0.296
0.33333330 0.33333330 0.00000000 0.222
-0.33333330 0.33333330 0.00000000 0.444
0.50000000 0.25000000 0.75000000 0.000
0.50000000 0.28125000 0.71875000 0.000
0.50000000 0.31250000 0.68750000 0.000
0.50000000 0.34375000 0.65625000 0.000
0.50000000 0.37500000 0.62500000 0.000
0.50000000 0.40625000 0.59375000 0.000
0.50000000 0.43750000 0.56250000 0.000
0.50000000 0.46875000 0.53125000 0.000
0.50000000 0.50000000 0.50000000 0.000
0.45000000 0.45000000 0.45000000 0.000
0.40000000 0.40000000 0.40000000 0.000
0.35000000 0.35000000 0.35000000 0.000
0.30000000 0.30000000 0.30000000 0.000
0.25000000 0.25000000 0.25000000 0.000
0.20000000 0.20000000 0.20000000 0.000
0.15000000 0.15000000 0.15000000 0.000
0.10000000 0.10000000 0.10000000 0.000
0.05000000 0.05000000 0.05000000 0.000
0.00000000 0.00000000 0.00000000 0.000
0.04545450 0.00000000 0.04545450 0.000
0.09090910 0.00000000 0.09090910 0.000
0.13636360 0.00000000 0.13636360 0.000
0.18181820 0.00000000 0.18181820 0.000
0.22727270 0.00000000 0.22727270 0.000
0.27272730 0.00000000 0.27272730 0.000
0.31818180 0.00000000 0.31818180 0.000
0.36363640 0.00000000 0.36363640 0.000
0.40909090 0.00000000 0.40909090 0.000
0.45454550 0.00000000 0.45454550 0.000
0.50000000 0.00000000 0.50000000 0.000
0.50000000 0.05000000 0.55000000 0.000
0.50000000 0.10000000 0.60000000 0.000
0.50000000 0.15000000 0.65000000 0.000
0.50000000 0.20000000 0.70000000 0.000
0.50000000 0.25000000 0.75000000 0.000
0.46875000 0.28125000 0.75000000 0.000
0.43750000 0.31250000 0.75000000 0.000
0.40625000 0.34375000 0.75000000 0.000
0.37500000 0.37500000 0.75000000 0.000
position of ions in fractional coordinates (direct lattice)
0.25000000 0.25000000 0.25000000
0.75000000 0.75000000 0.75000000
0.00000000 0.00000000 0.00000000
0.50000000 0.50000000 0.50000000
0.75747178 0.24252822 0.24252822
0.24252822 0.75747178 0.75747178
0.24252822 0.24252822 0.75747178
0.75747178 0.75747178 0.24252822
0.24252822 0.75747178 0.24252822
0.75747178 0.24252822 0.75747178
position of ions in cartesian coordinates (Angst):
2.62354985 2.62354985 2.62354985
7.87064956 7.87064956 7.87064956
0.00000000 0.00000000 0.00000000
5.24709971 5.24709971 5.24709971
2.54513951 5.24709971 5.24709971
7.94905991 5.24709971 5.24709971
5.24709971 5.24709971 2.54513951
5.24709971 5.24709971 7.94905991
5.24709971 2.54513951 5.24709971
5.24709971 7.94905991 5.24709971
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 2741
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 2788
k-point 3 : 0.3333 0.3333 0.0000 plane waves: 2798
k-point 4 : -0.3333 0.3333 0.0000 plane waves: 2774
k-point 5 : 0.5000 0.2500 0.7500 plane waves: 2780
k-point 6 : 0.5000 0.2812 0.7188 plane waves: 2780
k-point 7 : 0.5000 0.3125 0.6875 plane waves: 2788
k-point 8 : 0.5000 0.3438 0.6562 plane waves: 2778
k-point 9 : 0.5000 0.3750 0.6250 plane waves: 2784
k-point 10 : 0.5000 0.4062 0.5938 plane waves: 2794
k-point 11 : 0.5000 0.4375 0.5625 plane waves: 2796
k-point 12 : 0.5000 0.4688 0.5312 plane waves: 2798
k-point 13 : 0.5000 0.5000 0.5000 plane waves: 2788
k-point 14 : 0.4500 0.4500 0.4500 plane waves: 2800
k-point 15 : 0.4000 0.4000 0.4000 plane waves: 2803
k-point 16 : 0.3500 0.3500 0.3500 plane waves: 2803
k-point 17 : 0.3000 0.3000 0.3000 plane waves: 2800
k-point 18 : 0.2500 0.2500 0.2500 plane waves: 2782
k-point 19 : 0.2000 0.2000 0.2000 plane waves: 2788
k-point 20 : 0.1500 0.1500 0.1500 plane waves: 2770
k-point 21 : 0.1000 0.1000 0.1000 plane waves: 2761
k-point 22 : 0.0500 0.0500 0.0500 plane waves: 2737
k-point 23 : 0.0000 0.0000 0.0000 plane waves: 2741
k-point 24 : 0.0455 0.0000 0.0455 plane waves: 2737
k-point 25 : 0.0909 0.0000 0.0909 plane waves: 2762
k-point 26 : 0.1364 0.0000 0.1364 plane waves: 2766
k-point 27 : 0.1818 0.0000 0.1818 plane waves: 2778
k-point 28 : 0.2273 0.0000 0.2273 plane waves: 2802
k-point 29 : 0.2727 0.0000 0.2727 plane waves: 2810
k-point 30 : 0.3182 0.0000 0.3182 plane waves: 2810
k-point 31 : 0.3636 0.0000 0.3636 plane waves: 2810
k-point 32 : 0.4091 0.0000 0.4091 plane waves: 2790
k-point 33 : 0.4545 0.0000 0.4545 plane waves: 2798
k-point 34 : 0.5000 0.0000 0.5000 plane waves: 2778
k-point 35 : 0.5000 0.0500 0.5500 plane waves: 2794
k-point 36 : 0.5000 0.1000 0.6000 plane waves: 2794
k-point 37 : 0.5000 0.1500 0.6500 plane waves: 2786
k-point 38 : 0.5000 0.2000 0.7000 plane waves: 2782
k-point 39 : 0.5000 0.2500 0.7500 plane waves: 2780
k-point 40 : 0.4688 0.2812 0.7500 plane waves: 2779
k-point 41 : 0.4375 0.3125 0.7500 plane waves: 2796
k-point 42 : 0.4062 0.3438 0.7500 plane waves: 2806
k-point 43 : 0.3750 0.3750 0.7500 plane waves: 2810
maximum and minimum number of plane-waves per node : 489 439
maximum number of plane-waves: 2810
maximum index in each direction:
IXMAX= 10 IYMAX= 9 IZMAX= 9
IXMIN= -10 IYMIN= -10 IZMIN= -10
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 42 to avoid them
WARNING: aliasing errors must be expected set NGY to 40 to avoid them
WARNING: aliasing errors must be expected set NGZ to 40 to avoid them
parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 47637. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 11716. kBytes
fftplans : 282. kBytes
grid : 448. kBytes
one-center: 31. kBytes
wavefun : 5160. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 19 NGY = 19 NGZ = 19
(NGX = 60 NGY = 60 NGZ = 60)
gives a total of 6859 points
initial charge density was supplied:
number of electron 84.0000199 magnetization
charge density for first step will be calculated from the start-wavefunctions
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 271 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.268
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6110
total energy-change (2. order) : 0.7929531E+03 (-0.2400101E+04)
number of electron 84.0000199 magnetization
augmentation part 84.0000199 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1665.95965177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.25123825
PAW double counting = 7225.09000412 -7154.98320555
entropy T*S EENTRO = -0.00996241
eigenvalues EBANDS = 382.10349269
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = 792.95306061 eV
energy without entropy = 792.96302303 energy(sigma->0) = 792.95638142
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8040
total energy-change (2. order) :-0.6326477E+03 (-0.6089198E+03)
number of electron 84.0000199 magnetization
augmentation part 84.0000199 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1665.95965177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.25123825
PAW double counting = 7225.09000412 -7154.98320555
entropy T*S EENTRO = 0.00912486
eigenvalues EBANDS = -250.56325105
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = 160.30540414 eV
energy without entropy = 160.29627929 energy(sigma->0) = 160.30236253
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7470
total energy-change (2. order) :-0.1596960E+03 (-0.1570673E+03)
number of electron 84.0000199 magnetization
augmentation part 84.0000199 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1665.95965177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.25123825
PAW double counting = 7225.09000412 -7154.98320555
entropy T*S EENTRO = 0.00479939
eigenvalues EBANDS = -410.25493738
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = 0.60939235 eV
energy without entropy = 0.60459296 energy(sigma->0) = 0.60779256
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8360
total energy-change (2. order) :-0.2753872E+02 (-0.2733027E+02)
number of electron 84.0000199 magnetization
augmentation part 84.0000199 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1665.95965177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.25123825
PAW double counting = 7225.09000412 -7154.98320555
entropy T*S EENTRO = 0.00468244
eigenvalues EBANDS = -437.79354078
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = -26.92932800 eV
energy without entropy = -26.93401044 energy(sigma->0) = -26.93088881
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8020
total energy-change (2. order) :-0.3958312E+01 (-0.3914360E+01)
number of electron 84.0000199 magnetization
augmentation part 2.9020709 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1665.95965177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.25123825
PAW double counting = 7225.09000412 -7154.98320555
entropy T*S EENTRO = 0.00370042
eigenvalues EBANDS = -441.75087106
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = -30.88764030 eV
energy without entropy = -30.89134072 energy(sigma->0) = -30.88887377
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2368355E-01 (-0.8295624E+00)
number of electron 84.0000200 magnetization
augmentation part 2.8414941 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1661.72117185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 174.84381061
PAW double counting = 7260.38276353 -7190.38211895
entropy T*S EENTRO = 0.00371150
eigenvalues EBANDS = -445.45208581
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = -30.86395675 eV
energy without entropy = -30.86766825 energy(sigma->0) = -30.86519392
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5996984E+00 (-0.3676990E+00)
number of electron 84.0000200 magnetization
augmentation part 2.8471519 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1664.05762117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.16050602
PAW double counting = 7240.55276816 -7170.41140140
entropy T*S EENTRO = 0.00370044
eigenvalues EBANDS = -444.17276356
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = -31.46365515 eV
energy without entropy = -31.46735559 energy(sigma->0) = -31.46488863
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2311651E+00 (-0.9434161E-01)
number of electron 84.0000199 magnetization
augmentation part 2.8684514 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1666.73034353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.33850517
PAW double counting = 7229.45381383 -7159.31705784
entropy T*S EENTRO = 0.00367494
eigenvalues EBANDS = -441.90458361
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = -31.69482025 eV
energy without entropy = -31.69849520 energy(sigma->0) = -31.69604523
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5528231E-01 (-0.3543581E-01)
number of electron 84.0000199 magnetization
augmentation part 2.8697922 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1666.80255974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.30212270
PAW double counting = 7230.24909919 -7160.12489816
entropy T*S EENTRO = 0.00365271
eigenvalues EBANDS = -441.83868679
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = -31.75010256 eV
energy without entropy = -31.75375527 energy(sigma->0) = -31.75132013
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2546662E-01 (-0.2185311E-01)
number of electron 84.0000199 magnetization
augmentation part 2.8636097 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1665.81274863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.23609161
PAW double counting = 7231.27689911 -7161.14242962
entropy T*S EENTRO = 0.00363680
eigenvalues EBANDS = -442.79817965
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = -31.77556918 eV
energy without entropy = -31.77920598 energy(sigma->0) = -31.77678145
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1583512E-01 (-0.9310163E-02)
number of electron 84.0000199 magnetization
augmentation part 2.8616287 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1665.58594135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.23139425
PAW double counting = 7228.37054878 -7158.23811840
entropy T*S EENTRO = 0.00362489
eigenvalues EBANDS = -443.03406968
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = -31.79140431 eV
energy without entropy = -31.79502920 energy(sigma->0) = -31.79261260
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6517503E-02 (-0.3482904E-02)
number of electron 84.0000199 magnetization
augmentation part 2.8627386 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1665.92242963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.25264026
PAW double counting = 7225.27004880 -7155.15027173
entropy T*S EENTRO = 0.00361606
eigenvalues EBANDS = -442.71267969
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = -31.79792181 eV
energy without entropy = -31.80153787 energy(sigma->0) = -31.79912716
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2428691E-02 (-0.1320464E-02)
number of electron 84.0000199 magnetization
augmentation part 2.8632707 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1666.11081099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.26009416
PAW double counting = 7224.29493354 -7154.18532840
entropy T*S EENTRO = 0.00361015
eigenvalues EBANDS = -442.52400017
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = -31.80035050 eV
energy without entropy = -31.80396065 energy(sigma->0) = -31.80155388
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.9262016E-03 (-0.5205850E-03)
number of electron 84.0000199 magnetization
augmentation part 2.8629580 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1666.03013624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.25422586
PAW double counting = 7224.60120522 -7154.49553977
entropy T*S EENTRO = 0.00360640
eigenvalues EBANDS = -442.59578722
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = -31.80127670 eV
energy without entropy = -31.80488310 energy(sigma->0) = -31.80247884
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3658382E-03 (-0.2148251E-03)
number of electron 84.0000199 magnetization
augmentation part 2.8628158 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1665.92031766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.24893305
PAW double counting = 7225.01164599 -7154.90568299
entropy T*S EENTRO = 0.00360398
eigenvalues EBANDS = -442.70097263
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = -31.80164254 eV
energy without entropy = -31.80524652 energy(sigma->0) = -31.80284387
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1580066E-03 (-0.9461279E-04)
number of electron 84.0000199 magnetization
augmentation part 2.8629300 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1665.91276183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.24900363
PAW double counting = 7225.23073190 -7155.12362459
entropy T*S EENTRO = 0.00360242
eigenvalues EBANDS = -442.70989893
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = -31.80180055 eV
energy without entropy = -31.80540296 energy(sigma->0) = -31.80300135
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6915240E-04 (-0.3618234E-04)
number of electron 84.0000199 magnetization
augmentation part 2.8629486 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1665.95201691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.25089511
PAW double counting = 7225.40758555 -7155.30034954
entropy T*S EENTRO = 0.00360144
eigenvalues EBANDS = -442.67273162
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = -31.80186970 eV
energy without entropy = -31.80547114 energy(sigma->0) = -31.80307018
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2656481E-04 (-0.1496099E-04)
number of electron 84.0000199 magnetization
augmentation part 2.8628611 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1665.96560779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.25143749
PAW double counting = 7225.62806327 -7155.52130539
entropy T*S EENTRO = 0.00360085
eigenvalues EBANDS = -442.65923058
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = -31.80189626 eV
energy without entropy = -31.80549712 energy(sigma->0) = -31.80309655
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1088095E-04 (-0.6462744E-05)
number of electron 84.0000199 magnetization
augmentation part 2.8628324 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1665.95295021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.25082895
PAW double counting = 7225.84949297 -7155.74295064
entropy T*S EENTRO = 0.00360050
eigenvalues EBANDS = -442.67107436
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = -31.80190715 eV
energy without entropy = -31.80550764 energy(sigma->0) = -31.80310731
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4693458E-05 (-0.2882890E-05)
number of electron 84.0000199 magnetization
augmentation part 2.8628711 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1665.94356861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.25039157
PAW double counting = 7226.02026348 -7155.91366376
entropy T*S EENTRO = 0.00360028
eigenvalues EBANDS = -442.68008031
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = -31.80191184 eV
energy without entropy = -31.80551212 energy(sigma->0) = -31.80311193
--------------------------------------------------------------------------------------------------------
average scaling for gradient 0.8818
average (electrostatic) potential at core
the test charge radii are 1.1312 1.0774 1.1249 0.9406
(the norm of the test charge is 1.0000)
1 -48.0322 2 -48.0322 3 -99.0115 4 -75.2990 5 -92.9466
6 -92.9466 7 -92.9466 8 -92.9466 9 -92.9466 10 -92.9466
E-fermi : 1.5722 XC(G=0): -8.5077 alpha+bet : -8.7441
Fermi energy: 1.5721686941
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.3077 2.00000
2 -18.2892 2.00000
3 -13.1204 2.00000
4 -13.1204 2.00000
5 -12.9652 2.00000
6 -12.4518 2.00000
7 -12.4518 2.00000
8 -12.4518 2.00000
9 -12.2083 2.00000
10 -12.2083 2.00000
11 -12.2083 2.00000
12 -11.4029 2.00000
13 -11.4029 2.00000
14 -5.3251 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
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0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
total augmentation occupancy for first ion, spin component: 1
2.039 0.060 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000
0.060 0.126 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000
-0.000 0.000 2.026 -0.000 0.000 0.008 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000
-0.000 0.000 -0.000 2.026 0.000 0.000 0.008 0.000 -0.000 -0.000 -0.000 0.000 -0.000
-0.000 0.000 0.000 0.000 2.026 -0.000 0.000 0.008 -0.000 -0.000 0.000 0.000 -0.000
0.000 -0.000 0.008 0.000 -0.000 0.009 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000
0.000 -0.000 0.000 0.008 0.000 0.000 0.009 0.000 -0.000 -0.000 -0.000 -0.000 -0.000
0.000 -0.000 0.000 -0.000 0.008 -0.000 -0.000 0.009 0.000 -0.000 0.000 0.000 -0.000
-0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.006 -0.000 -0.000 -0.000 0.000
0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.006 0.000 -0.000 -0.000
0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.004 0.000 0.000
0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.006 -0.000
-0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.004
------------------------ aborting loop because EDIFF is reached ----------------------------------------
total charge
# of ion s p d tot
------------------------------------------
1 1.854 4.722 0.021 6.596
2 1.854 4.722 0.021 6.596
3 0.681 0.557 9.967 11.205
4 0.198 0.157 9.339 9.694
5 1.597 3.563 0.000 5.160
6 1.597 3.563 0.000 5.160
7 1.597 3.563 0.000 5.160
8 1.597 3.563 0.000 5.160
9 1.597 3.563 0.000 5.160
10 1.597 3.563 0.000 5.160
--------------------------------------------------
tot 14.169 31.538 19.347 65.054
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 262.47
volume of cell : 288.93
direct lattice vectors reciprocal lattice vectors
0.000000000 5.247099710 5.247099710 -0.095290737 0.095290737 0.095290737
5.247099710 0.000000000 5.247099710 0.095290737 -0.095290737 0.095290737
5.247099710 5.247099710 0.000000000 0.095290737 0.095290737 -0.095290737
length of vectors
7.420519573 7.420519573 7.420519573 0.165048398 0.165048398 0.165048398
FORCES acting on ions:
Electron-Ion Ewald-Force Non-Local-Force
-----------------------------------------------------------------------------------------------
0.116E-05 0.116E-05 0.160E-05 -.132E-13 -.933E-14 -.229E-13 0.217E-18 -.759E-18 0.176E-18
-.116E-05 -.116E-05 -.160E-05 0.140E-13 0.933E-14 0.235E-13 0.184E-17 0.976E-18 0.111E-17
-.201E-13 -.152E-13 0.381E-14 0.111E-15 0.000E+00 0.580E-13 0.191E-20 -.635E-21 0.169E-20
0.204E-11 0.514E-12 0.134E-11 0.137E-13 -.142E-13 0.598E-20 0.000E+00 0.000E+00 0.000E+00
-.616E+02 0.424E-03 0.433E-03 0.624E+02 0.000E+00 -.518E-15 -.810E+00 -.130E-17 0.867E-17
0.616E+02 -.424E-03 -.433E-03 -.624E+02 0.000E+00 0.206E-15 0.810E+00 -.217E-17 -.781E-17
0.429E-03 0.429E-03 -.616E+02 -.116E-13 0.178E-14 0.624E+02 -.260E-17 -.434E-17 -.810E+00
-.429E-03 -.429E-03 0.616E+02 0.709E-14 0.888E-15 -.624E+02 -.434E-17 -.607E-17 0.810E+00
0.424E-03 -.616E+02 0.433E-03 -.119E-14 0.624E+02 -.348E-14 -.173E-17 -.810E+00 0.347E-17
-.424E-03 0.616E+02 -.433E-03 0.564E-14 -.624E+02 0.310E-14 0.000E+00 0.810E+00 0.000E+00
-----------------------------------------------------------------------------------------------
-.256E-11 -.119E-10 0.157E-11 -.733E-16 0.000E+00 -.748E-14 -.867E-17 0.111E-15 -.108E-15
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.62355 2.62355 2.62355 -0.000000 0.000000 0.000000
7.87065 7.87065 7.87065 -0.000000 0.000000 0.000000
0.00000 0.00000 0.00000 -0.000000 0.000000 0.000000
5.24710 5.24710 5.24710 -0.000000 0.000000 0.000000
2.54514 5.24710 5.24710 0.002926 0.000000 0.000000
7.94906 5.24710 5.24710 -0.002926 0.000000 0.000000
5.24710 5.24710 2.54514 -0.000000 0.000000 0.002926
5.24710 5.24710 7.94906 -0.000000 0.000000 -0.002926
5.24710 2.54514 5.24710 -0.000000 0.002926 0.000000
5.24710 7.94906 5.24710 -0.000000 -0.002926 0.000000
-----------------------------------------------------------------------------------
total drift: -0.000000 -0.000000 0.000000
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -31.8019118391 eV
energy without entropy= -31.8055121208 energy(sigma->0) = -31.80311193
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
writing wavefunctions
total charge
# of ion s p d tot
------------------------------------------
1 1.854 4.722 0.021 6.596
2 1.854 4.722 0.021 6.596
3 0.681 0.557 9.967 11.205
4 0.198 0.157 9.339 9.694
5 1.597 3.563 0.000 5.160
6 1.597 3.563 0.000 5.160
7 1.597 3.563 0.000 5.160
8 1.597 3.563 0.000 5.160
9 1.597 3.563 0.000 5.160
10 1.597 3.563 0.000 5.160
--------------------------------------------------
tot 14.169 31.538 19.347 65.054
total amount of memory used by VASP MPI-rank0 47637. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 11716. kBytes
fftplans : 282. kBytes
grid : 448. kBytes
one-center: 31. kBytes
wavefun : 5160. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 13.211
User time (sec): 12.519
System time (sec): 0.692
Elapsed time (sec): 16.832
Maximum memory used (kb): 96864.
Average memory used (kb): N/A
Minor page faults: 8956
Major page faults: 69
Voluntary context switches: 81423