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 2022.12.31 00:23:39
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 = (Cs2AgBiBr6)4 (Fm-3m) ~ Cs2AgBiBr6_mp-1078250_symmetrized.cif (VASP)
LORBIT = 10
PREC = Normal
ENCUT = 249.844
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 = 2
INIWAV = 1
ISTART = 1
NBANDS = 100
ICHARG = 1
LWAVE = .TRUE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 2.35 1.34 1.46 1.14
NPAR = 60
POTCAR: PAW_PBE Cs_sv 08Apr2002
POTCAR: PAW_PBE Ag 02Apr2005
POTCAR: PAW_PBE Bi_d 06Sep2000
POTCAR: PAW_PBE Br 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 !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE 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 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 Bi_d 06Sep2000
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE Br 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
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 5
number of lm-projection operators is LMMAX = 13
PAW_PBE Cs_sv 08Apr2002 :
energy of atom 1 EATOM= -555.6835
kinetic energy error for atom= 0.0168 (will be added to EATOM!!)
PAW_PBE Ag 02Apr2005 :
energy of atom 2 EATOM=-1037.2675
kinetic energy error for atom= 0.0689 (will be added to EATOM!!)
PAW_PBE Bi_d 06Sep2000 :
energy of atom 3 EATOM=-1959.2045
kinetic energy error for atom= 0.0636 (will be added to EATOM!!)
PAW_PBE Br 06Sep2000 :
energy of atom 4 EATOM= -368.4488
kinetic energy error for atom= 0.0110 (will be added to EATOM!!)
POSCAR: (Cs2AgBiBr6)4 (Fm-3m) ~ Cs2AgBiBr6_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 3.95 7 3.95 9 3.95 6 3.95 7 3.95 10 3.95 6 3.95 8 3.95
9 3.95 5 3.95 8 3.95 10 3.95 2 5.58 2 5.58 2 5.58 2 5.58
2 0.750 0.750 0.750- 6 3.95 7 3.95 9 3.95 5 3.95 7 3.95 10 3.95 5 3.95 8 3.95
9 3.95 6 3.95 8 3.95 10 3.95 1 5.58 1 5.58 1 5.58 1 5.58
3 0.500 0.500 0.500- 5 2.74 6 2.74 7 2.74 8 2.74 9 2.74 10 2.74
4 0.000 0.000 0.000- 5 2.84 6 2.84 7 2.84 8 2.84 9 2.84 10 2.84
5 0.746 0.254 0.254- 3 2.74 4 2.84 1 3.95 1 3.95 2 3.95 2 3.95
6 0.254 0.746 0.746- 3 2.74 4 2.84 2 3.95 1 3.95 1 3.95 2 3.95
7 0.254 0.254 0.746- 3 2.74 4 2.84 1 3.95 1 3.95 2 3.95 2 3.95
8 0.746 0.746 0.254- 3 2.74 4 2.84 2 3.95 1 3.95 1 3.95 2 3.95
9 0.254 0.746 0.254- 3 2.74 4 2.84 1 3.95 1 3.95 2 3.95 2 3.95
10 0.746 0.254 0.746- 3 2.74 4 2.84 2 3.95 1 3.95 1 3.95 2 3.95
LATTYP: Found a face centered cubic cell.
ALAT = 11.1663763800
Lattice vectors:
A1 = ( 0.0000000000, 5.5831881900, 5.5831881900)
A2 = ( 5.5831881900, 0.0000000000, 5.5831881900)
A3 = ( 5.5831881900, 5.5831881900, 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 .
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
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 overall 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 : 348.0782
direct lattice vectors reciprocal lattice vectors
0.000000000 5.583188190 5.583188190 -0.089554567 0.089554567 0.089554567
5.583188190 0.000000000 5.583188190 0.089554567 -0.089554567 0.089554567
5.583188190 5.583188190 0.000000000 0.089554567 0.089554567 -0.089554567
length of vectors
7.895820460 7.895820460 7.895820460 0.155113060 0.155113060 0.155113060
position of ions in fractional coordinates (direct lattice)
0.250000000 0.250000000 0.250000000
0.750000000 0.750000000 0.750000000
0.500000000 0.500000000 0.500000000
0.000000000 0.000000000 0.000000000
0.745819810 0.254180190 0.254180190
0.254180190 0.745819810 0.745819810
0.254180190 0.254180190 0.745819810
0.745819810 0.745819810 0.254180190
0.254180190 0.745819810 0.254180190
0.745819810 0.254180190 0.745819810
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 42 k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 0.125000
0.500000 0.000000 0.000000 0.500000
0.500000 0.500000 0.000000 0.375000
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 0.125000
-0.044777 0.044777 0.044777 0.500000
0.000000 0.000000 0.089555 0.375000
0.044777 0.089555 0.000000 0.000000
0.044777 0.083957 0.005597 0.000000
0.044777 0.078360 0.011194 0.000000
0.044777 0.072763 0.016791 0.000000
0.044777 0.067166 0.022389 0.000000
0.044777 0.061569 0.027986 0.000000
0.044777 0.055972 0.033583 0.000000
0.044777 0.050374 0.039180 0.000000
0.044777 0.044777 0.044777 0.000000
0.040300 0.040300 0.040300 0.000000
0.035822 0.035822 0.035822 0.000000
0.031344 0.031344 0.031344 0.000000
0.026866 0.026866 0.026866 0.000000
0.022389 0.022389 0.022389 0.000000
0.017911 0.017911 0.017911 0.000000
0.013433 0.013433 0.013433 0.000000
0.008955 0.008955 0.008955 0.000000
0.004478 0.004478 0.004478 0.000000
0.000000 0.000000 0.000000 0.000000
0.000000 0.008141 0.000000 0.000000
0.000000 0.016283 0.000000 0.000000
0.000000 0.024424 0.000000 0.000000
0.000000 0.032565 0.000000 0.000000
0.000000 0.040707 0.000000 0.000000
0.000000 0.048848 0.000000 0.000000
0.000000 0.056989 0.000000 0.000000
0.000000 0.065131 0.000000 0.000000
0.000000 0.073272 0.000000 0.000000
0.000000 0.081413 0.000000 0.000000
0.000000 0.089555 0.000000 0.000000
0.008955 0.089555 -0.000000 0.000000
0.017911 0.089555 0.000000 0.000000
0.026866 0.089555 -0.000000 0.000000
0.035822 0.089555 0.000000 0.000000
0.044777 0.089555 0.000000 0.000000
0.050374 0.083957 0.000000 0.000000
0.055972 0.078360 0.000000 0.000000
0.061569 0.072763 0.000000 0.000000
0.067166 0.067166 0.000000 0.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 42 k-points in BZ NKDIM = 42 number of bands NBANDS= 100
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 = 32768
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 4906
dimension x,y,z NGX = 32 NGY = 32 NGZ = 32
dimension x,y,z NGXF= 64 NGYF= 64 NGZF= 64
support grid NGXF= 64 NGYF= 64 NGZF= 64
ions per type = 2 1 1 6
NGX,Y,Z is equivalent to a cutoff of 6.74, 6.74, 6.74 a.u.
NGXF,Y,Z is equivalent to a cutoff of 13.48, 13.48, 13.48 a.u.
SYSTEM = (Cs2AgBiBr6)4 (Fm-3m) ~ Cs2AgBiBr6_mp-1
POSCAR = (Cs2AgBiBr6)4 (Fm-3m) ~ Cs2AgBiBr6_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 = 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 = 249.8 eV 18.36 Ry 4.29 a.u. 10.18 10.18 10.18*2*pi/ulx,y,z
ENINI = 249.8 initial cutoff
ENAUG = 503.9 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= -0.142E-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 = 132.90107.87208.98 79.90
Ionic Valenz
ZVAL = 9.00 11.00 15.00 7.00
Atomic Wigner-Seitz radii
RWIGS = 2.35 1.34 1.46 1.14
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 86.0000 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 = 0.25E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 34.81 234.89
Fermi-wavevector in a.u.,A,eV,Ry = 1.027264 1.941247 14.357837 1.055271
Thomas-Fermi vector in A = 2.161200
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
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 57
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 : 249.84
volume of cell : 348.08
direct lattice vectors reciprocal lattice vectors
0.000000000 5.583188190 5.583188190 -0.089554567 0.089554567 0.089554567
5.583188190 0.000000000 5.583188190 0.089554567 -0.089554567 0.089554567
5.583188190 5.583188190 0.000000000 0.089554567 0.089554567 -0.089554567
length of vectors
7.895820460 7.895820460 7.895820460 0.155113060 0.155113060 0.155113060
k-points in units of 2pi/SCALE and weight: Explicit k-points
0.00000000 0.00000000 0.00000000 0.125
-0.04477728 0.04477728 0.04477728 0.500
0.00000000 0.00000000 0.08955457 0.375
0.04477728 0.08955457 0.00000000 0.000
0.04477728 0.08395741 0.00559716 0.000
0.04477728 0.07836025 0.01119432 0.000
0.04477728 0.07276309 0.01679148 0.000
0.04477728 0.06716593 0.02238864 0.000
0.04477728 0.06156876 0.02798580 0.000
0.04477728 0.05597160 0.03358296 0.000
0.04477728 0.05037444 0.03918012 0.000
0.04477728 0.04477728 0.04477728 0.000
0.04029956 0.04029956 0.04029956 0.000
0.03582183 0.03582183 0.03582183 0.000
0.03134410 0.03134410 0.03134410 0.000
0.02686637 0.02686637 0.02686637 0.000
0.02238864 0.02238864 0.02238864 0.000
0.01791091 0.01791091 0.01791091 0.000
0.01343319 0.01343319 0.01343319 0.000
0.00895546 0.00895546 0.00895546 0.000
0.00447773 0.00447773 0.00447773 0.000
0.00000000 0.00000000 0.00000000 0.000
0.00000000 0.00814132 0.00000000 0.000
0.00000000 0.01628265 0.00000000 0.000
0.00000000 0.02442397 0.00000000 0.000
0.00000000 0.03256530 0.00000000 0.000
0.00000000 0.04070662 0.00000000 0.000
0.00000000 0.04884795 0.00000000 0.000
0.00000000 0.05698927 0.00000000 0.000
0.00000000 0.06513060 0.00000000 0.000
0.00000000 0.07327192 0.00000000 0.000
0.00000000 0.08141325 0.00000000 0.000
0.00000000 0.08955457 0.00000000 0.000
0.00895546 0.08955457 -0.00000000 0.000
0.01791091 0.08955457 0.00000000 0.000
0.02686637 0.08955457 -0.00000000 0.000
0.03582183 0.08955457 0.00000000 0.000
0.04477728 0.08955457 0.00000000 0.000
0.05037444 0.08395741 0.00000000 0.000
0.05597160 0.07836025 0.00000000 0.000
0.06156876 0.07276309 0.00000000 0.000
0.06716593 0.06716593 0.00000000 0.000
k-points in reciprocal lattice and weights: Explicit k-points
0.00000000 0.00000000 0.00000000 0.125
0.50000000 0.00000000 0.00000000 0.500
0.50000000 0.50000000 0.00000000 0.375
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
0.50000000 0.50000000 0.50000000
0.00000000 0.00000000 0.00000000
0.74581981 0.25418019 0.25418019
0.25418019 0.74581981 0.74581981
0.25418019 0.25418019 0.74581981
0.74581981 0.74581981 0.25418019
0.25418019 0.74581981 0.25418019
0.74581981 0.25418019 0.74581981
position of ions in cartesian coordinates (Angst):
2.79159410 2.79159410 2.79159410
8.37478229 8.37478229 8.37478229
5.58318819 5.58318819 5.58318819
0.00000000 0.00000000 0.00000000
2.83827167 5.58318819 5.58318819
8.32810471 5.58318819 5.58318819
5.58318819 5.58318819 2.83827167
5.58318819 5.58318819 8.32810471
5.58318819 2.83827167 5.58318819
5.58318819 8.32810471 5.58318819
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 3119
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 3142
k-point 3 : 0.5000 0.5000 0.0000 plane waves: 3138
k-point 4 : 0.5000 0.2500 0.7500 plane waves: 3112
k-point 5 : 0.5000 0.2812 0.7188 plane waves: 3120
k-point 6 : 0.5000 0.3125 0.6875 plane waves: 3136
k-point 7 : 0.5000 0.3438 0.6562 plane waves: 3122
k-point 8 : 0.5000 0.3750 0.6250 plane waves: 3128
k-point 9 : 0.5000 0.4062 0.5938 plane waves: 3122
k-point 10 : 0.5000 0.4375 0.5625 plane waves: 3116
k-point 11 : 0.5000 0.4688 0.5312 plane waves: 3130
k-point 12 : 0.5000 0.5000 0.5000 plane waves: 3142
k-point 13 : 0.4500 0.4500 0.4500 plane waves: 3127
k-point 14 : 0.4000 0.4000 0.4000 plane waves: 3121
k-point 15 : 0.3500 0.3500 0.3500 plane waves: 3118
k-point 16 : 0.3000 0.3000 0.3000 plane waves: 3125
k-point 17 : 0.2500 0.2500 0.2500 plane waves: 3113
k-point 18 : 0.2000 0.2000 0.2000 plane waves: 3116
k-point 19 : 0.1500 0.1500 0.1500 plane waves: 3119
k-point 20 : 0.1000 0.1000 0.1000 plane waves: 3113
k-point 21 : 0.0500 0.0500 0.0500 plane waves: 3125
k-point 22 : 0.0000 0.0000 0.0000 plane waves: 3119
k-point 23 : 0.0455 0.0000 0.0455 plane waves: 3127
k-point 24 : 0.0909 0.0000 0.0909 plane waves: 3119
k-point 25 : 0.1364 0.0000 0.1364 plane waves: 3123
k-point 26 : 0.1818 0.0000 0.1818 plane waves: 3131
k-point 27 : 0.2273 0.0000 0.2273 plane waves: 3110
k-point 28 : 0.2727 0.0000 0.2727 plane waves: 3114
k-point 29 : 0.3182 0.0000 0.3182 plane waves: 3102
k-point 30 : 0.3636 0.0000 0.3636 plane waves: 3106
k-point 31 : 0.4091 0.0000 0.4091 plane waves: 3122
k-point 32 : 0.4545 0.0000 0.4545 plane waves: 3126
k-point 33 : 0.5000 0.0000 0.5000 plane waves: 3138
k-point 34 : 0.5000 0.0500 0.5500 plane waves: 3124
k-point 35 : 0.5000 0.1000 0.6000 plane waves: 3130
k-point 36 : 0.5000 0.1500 0.6500 plane waves: 3146
k-point 37 : 0.5000 0.2000 0.7000 plane waves: 3132
k-point 38 : 0.5000 0.2500 0.7500 plane waves: 3112
k-point 39 : 0.4688 0.2812 0.7500 plane waves: 3121
k-point 40 : 0.4375 0.3125 0.7500 plane waves: 3132
k-point 41 : 0.4062 0.3438 0.7500 plane waves: 3130
k-point 42 : 0.3750 0.3750 0.7500 plane waves: 3108
maximum and minimum number of plane-waves per node : 536 498
maximum number of plane-waves: 3146
maximum index in each direction:
IXMAX= 10 IYMAX= 10 IZMAX= 10
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 42 to avoid them
WARNING: aliasing errors must be expected set NGZ to 42 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 67701. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 12906. kBytes
fftplans : 449. kBytes
grid : 1304. kBytes
one-center: 62. kBytes
wavefun : 22980. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 21 NGY = 21 NGZ = 21
(NGX = 64 NGY = 64 NGZ = 64)
gives a total of 9261 points
initial charge density was supplied:
number of electron 85.9999925 magnetization -0.0000000
charge density for first step will be calculated from the start-wavefunctions
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 529 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.252
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 22740
total energy-change (2. order) : 0.6108618E+03 (-0.2568399E+04)
number of electron 85.9999925 magnetization -0.0000000
augmentation part 85.9999925 magnetization -0.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 242.67844166
Ewald energy TEWEN = -4560.23970243
-Hartree energ DENC = -1703.74731394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 120.72934758
PAW double counting = 6028.69133087 -5900.73761653
entropy T*S EENTRO = 0.00270409
eigenvalues EBANDS = 65.18473811
atomic energy EATOM = 6318.29984164
---------------------------------------------------
free energy TOTEN = 610.86177105 eV
energy without entropy = 610.85906697 energy(sigma->0) = 610.86086969
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 31260
total energy-change (2. order) :-0.5505621E+03 (-0.5023085E+03)
number of electron 85.9999925 magnetization -0.0000000
augmentation part 85.9999925 magnetization -0.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 242.67844166
Ewald energy TEWEN = -4560.23970243
-Hartree energ DENC = -1703.74731394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 120.72934758
PAW double counting = 6028.69133087 -5900.73761653
entropy T*S EENTRO = 0.00694290
eigenvalues EBANDS = -485.38157523
atomic energy EATOM = 6318.29984164
---------------------------------------------------
free energy TOTEN = 60.29969652 eV
energy without entropy = 60.29275362 energy(sigma->0) = 60.29738222
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 29110
total energy-change (2. order) :-0.7998570E+02 (-0.7687002E+02)
number of electron 85.9999925 magnetization -0.0000000
augmentation part 85.9999925 magnetization -0.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 242.67844166
Ewald energy TEWEN = -4560.23970243
-Hartree energ DENC = -1703.74731394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 120.72934758
PAW double counting = 6028.69133087 -5900.73761653
entropy T*S EENTRO = 0.00445000
eigenvalues EBANDS = -565.36478660
atomic energy EATOM = 6318.29984164
---------------------------------------------------
free energy TOTEN = -19.68600774 eV
energy without entropy = -19.69045775 energy(sigma->0) = -19.68749108
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 29940
total energy-change (2. order) :-0.8344895E+01 (-0.8245147E+01)
number of electron 85.9999925 magnetization -0.0000000
augmentation part 85.9999925 magnetization -0.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 242.67844166
Ewald energy TEWEN = -4560.23970243
-Hartree energ DENC = -1703.74731394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 120.72934758
PAW double counting = 6028.69133087 -5900.73761653
entropy T*S EENTRO = 0.00434853
eigenvalues EBANDS = -573.70957999
atomic energy EATOM = 6318.29984164
---------------------------------------------------
free energy TOTEN = -28.03090261 eV
energy without entropy = -28.03525114 energy(sigma->0) = -28.03235212
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 31450
total energy-change (2. order) :-0.1108158E+01 (-0.1105198E+01)
number of electron 85.9999925 magnetization 0.0001293
augmentation part -1.1195549 magnetization 0.0005391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 242.67844166
Ewald energy TEWEN = -4560.23970243
-Hartree energ DENC = -1703.74731394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 120.72934758
PAW double counting = 6028.69133087 -5900.73761653
entropy T*S EENTRO = 0.00434854
eigenvalues EBANDS = -574.81773792
atomic energy EATOM = 6318.29984164
---------------------------------------------------
free energy TOTEN = -29.13906053 eV
energy without entropy = -29.14340907 energy(sigma->0) = -29.14051005
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.9643912E-03 (-0.5476601E-01)
number of electron 85.9999925 magnetization 0.0001231
augmentation part -1.1333119 magnetization 0.0002121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 242.67844166
Ewald energy TEWEN = -4560.23970243
-Hartree energ DENC = -1703.22867197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 120.67955768
PAW double counting = 6027.99206708 -5900.05211449
entropy T*S EENTRO = 0.00434854
eigenvalues EBANDS = -575.27186385
atomic energy EATOM = 6318.29984164
---------------------------------------------------
free energy TOTEN = -29.13809614 eV
energy without entropy = -29.14244468 energy(sigma->0) = -29.13954566
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3781297E-01 (-0.1917632E-01)
number of electron 85.9999925 magnetization 0.0001128
augmentation part -1.1417837 magnetization 0.0000511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 242.67844166
Ewald energy TEWEN = -4560.23970243
-Hartree energ DENC = -1703.59688077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 120.71823775
PAW double counting = 6028.39432774 -5900.42619222
entropy T*S EENTRO = 0.00434854
eigenvalues EBANDS = -575.00833103
atomic energy EATOM = 6318.29984164
---------------------------------------------------
free energy TOTEN = -29.17590911 eV
energy without entropy = -29.18025765 energy(sigma->0) = -29.17735862
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1055740E-01 (-0.3669860E-02)
number of electron 85.9999925 magnetization 0.0000976
augmentation part -1.1408038 magnetization 0.0000464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 242.67844166
Ewald energy TEWEN = -4560.23970243
-Hartree energ DENC = -1703.72237715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 120.73730153
PAW double counting = 6029.14808045 -5901.18322247
entropy T*S EENTRO = 0.00434854
eigenvalues EBANDS = -574.90917829
atomic energy EATOM = 6318.29984164
---------------------------------------------------
free energy TOTEN = -29.18646651 eV
energy without entropy = -29.19081504 energy(sigma->0) = -29.18791602
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1606583E-02 (-0.1226799E-02)
number of electron 85.9999925 magnetization 0.0000794
augmentation part -1.1371938 magnetization 0.0000487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 242.67844166
Ewald energy TEWEN = -4560.23970243
-Hartree energ DENC = -1703.79293202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 120.73893840
PAW double counting = 6029.53482523 -5901.58275065
entropy T*S EENTRO = 0.00434853
eigenvalues EBANDS = -574.82908345
atomic energy EATOM = 6318.29984164
---------------------------------------------------
free energy TOTEN = -29.18807309 eV
energy without entropy = -29.19242162 energy(sigma->0) = -29.18952260
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6310936E-03 (-0.7291929E-03)
number of electron 85.9999925 magnetization 0.0000613
augmentation part -1.1359291 magnetization 0.0000129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 242.67844166
Ewald energy TEWEN = -4560.23970243
-Hartree energ DENC = -1703.84042151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 120.73499831
PAW double counting = 6029.48984680 -5901.54026175
entropy T*S EENTRO = 0.00434853
eigenvalues EBANDS = -574.77579544
atomic energy EATOM = 6318.29984164
---------------------------------------------------
free energy TOTEN = -29.18870418 eV
energy without entropy = -29.19305271 energy(sigma->0) = -29.19015369
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4609316E-03 (-0.3426277E-03)
number of electron 85.9999925 magnetization 0.0000459
augmentation part -1.1366496 magnetization -0.0000190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 242.67844166
Ewald energy TEWEN = -4560.23970243
-Hartree energ DENC = -1703.80574262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 120.73060324
PAW double counting = 6029.23596469 -5901.28264679
entropy T*S EENTRO = 0.00434853
eigenvalues EBANDS = -574.81027304
atomic energy EATOM = 6318.29984164
---------------------------------------------------
free energy TOTEN = -29.18916512 eV
energy without entropy = -29.19351365 energy(sigma->0) = -29.19061463
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2070992E-03 (-0.1137902E-03)
number of electron 85.9999925 magnetization 0.0000339
augmentation part -1.1373622 magnetization -0.0000224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 242.67844166
Ewald energy TEWEN = -4560.23970243
-Hartree energ DENC = -1703.74148788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 120.72814352
PAW double counting = 6028.95976705 -5901.00401926
entropy T*S EENTRO = 0.00434853
eigenvalues EBANDS = -574.87470505
atomic energy EATOM = 6318.29984164
---------------------------------------------------
free energy TOTEN = -29.18937222 eV
energy without entropy = -29.19372074 energy(sigma->0) = -29.19082173
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6670715E-04 (-0.4084199E-04)
number of electron 85.9999925 magnetization 0.0000252
augmentation part -1.1373871 magnetization -0.0000087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 242.67844166
Ewald energy TEWEN = -4560.23970243
-Hartree energ DENC = -1703.72373108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 120.72827980
PAW double counting = 6028.76176795 -5900.80619918
entropy T*S EENTRO = 0.00434853
eigenvalues EBANDS = -574.89248581
atomic energy EATOM = 6318.29984164
---------------------------------------------------
free energy TOTEN = -29.18943892 eV
energy without entropy = -29.19378745 energy(sigma->0) = -29.19088843
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2407711E-04 (-0.1370049E-04)
number of electron 85.9999925 magnetization 0.0000189
augmentation part -1.1371482 magnetization 0.0000037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 242.67844166
Ewald energy TEWEN = -4560.23970243
-Hartree energ DENC = -1703.74718943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 120.72952893
PAW double counting = 6028.66089435 -5900.70634385
entropy T*S EENTRO = 0.00434853
eigenvalues EBANDS = -574.86928239
atomic energy EATOM = 6318.29984164
---------------------------------------------------
free energy TOTEN = -29.18946300 eV
energy without entropy = -29.19381153 energy(sigma->0) = -29.19091251
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.7754796E-05 (-0.5315371E-05)
number of electron 85.9999925 magnetization 0.0000143
augmentation part -1.1370334 magnetization 0.0000076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 242.67844166
Ewald energy TEWEN = -4560.23970243
-Hartree energ DENC = -1703.76727344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 120.73022606
PAW double counting = 6028.62545610 -5900.67156939
entropy T*S EENTRO = 0.00434853
eigenvalues EBANDS = -574.84923948
atomic energy EATOM = 6318.29984164
---------------------------------------------------
free energy TOTEN = -29.18947075 eV
energy without entropy = -29.19381928 energy(sigma->0) = -29.19092026
--------------------------------------------------------------------------------------------------------
average scaling for gradient 1.1094
average (electrostatic) potential at core
the test charge radii are 1.1312 1.1249 1.0856 1.0178
(the norm of the test charge is 1.0000)
1 -48.9079 2 -48.9079 3 -75.9710 4-109.7321 5 -63.3885
6 -63.3885 7 -63.3885 8 -63.3885 9 -63.3885 10 -63.3885
E-fermi : 1.8712 XC(G=0): -8.1929 alpha+bet : -7.7786
Fermi energy: 1.8712411832
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.5879 1.00000
2 -21.5879 1.00000
3 -21.5558 1.00000
4 -21.5558 1.00000
5 -21.5558 1.00000
6 -19.1563 1.00000
7 -19.1493 1.00000
8 -13.2523 1.00000
9 -12.6045 1.00000
10 -12.6045 1.00000
11 -12.6045 1.00000
12 -12.3987 1.00000
13 -12.3987 1.00000
14 -8.9347 1.00000
15 -6.0726 1.00000
16 -6.0725 1.00000
17 -6.0725 1.00000
18 -6.0025 1.00000
19 -6.0025 1.00000
20 -6.0025 1.00000
21 -2.7166 1.00000
22 -2.7166 1.00000
23 -2.7166 1.00000
24 -2.3284 1.00000
25 -2.3284 1.00000
26 -1.8106 1.00000
27 -1.8106 1.00000
28 -1.8106 1.00000
29 -1.5777 1.00000
30 -0.4523 1.00000
31 -0.4523 1.00000
32 -0.4523 1.00000
33 -0.2305 1.00000
34 -0.2305 1.00000
35 -0.2305 1.00000
36 -0.0151 1.00000
37 -0.0151 1.00000
38 -0.0151 1.00000
39 0.4075 1.00000
40 0.4075 1.00000
41 0.4075 1.00000
42 1.0756 1.00000
43 1.0756 1.00000
44 3.7867 -0.00000
45 3.7867 -0.00000
46 3.7867 -0.00000
47 5.2833 -0.00000
48 6.1015 -0.00000
49 6.1015 -0.00000
50 6.8049 -0.00000
51 6.9456 -0.00000
52 6.9792 -0.00000
53 6.9792 -0.00000
54 6.9792 -0.00000
55 7.2888 0.00000
56 7.2888 0.00000
57 7.2888 0.00000
58 8.7745 0.00000
59 8.7745 0.00000
60 10.0698 0.00000
61 10.0698 0.00000
62 10.0698 0.00000
63 10.6878 0.00000
64 10.6878 0.00000
65 10.6879 0.00000
66 11.0277 0.00000
67 11.0277 0.00000
68 11.0279 0.00000
69 11.2210 0.00000
70 11.2210 0.00000
71 11.2211 0.00000
72 12.8503 0.00000
73 12.8529 0.00000
74 12.9806 0.00000
75 12.9808 0.00000
76 12.9817 0.00000
77 13.2998 0.00000
78 13.3954 0.00000
79 13.8812 0.00000
80 13.8876 0.00000
81 13.9215 0.00000
82 14.1656 0.00000
83 14.1660 0.00000
84 14.2565 0.00000
85 15.1368 0.00000
86 15.2028 0.00000
87 15.6376 0.00000
88 15.6732 0.00000
89 15.7750 0.00000
90 15.9091 0.00000
91 15.9443 0.00000
92 16.0449 0.00000
93 16.0987 0.00000
94 16.3082 0.00000
95 16.4530 0.00000
96 16.5345 0.00000
97 16.8638 0.00000
98 16.9797 0.00000
99 17.2727 0.00000
100 17.5517 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.5879 1.00000
2 -21.5879 1.00000
3 -21.5559 1.00000
4 -21.5558 1.00000
5 -21.5558 1.00000
6 -19.1525 1.00000
7 -19.1525 1.00000
8 -13.1201 1.00000
9 -12.8024 1.00000
10 -12.5563 1.00000
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-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 -0.001 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.005 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
total augmentation occupancy for first ion, spin component: 2
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
0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000
-0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
-0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
-0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000
-0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000
-0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
total charge
# of ion s p d tot
------------------------------------------
1 1.858 4.720 0.018 6.595
2 1.858 4.720 0.018 6.595
3 0.243 0.199 9.329 9.772
4 1.659 0.923 9.976 12.558
5 1.609 3.261 0.013 4.884
6 1.609 3.261 0.013 4.884
7 1.609 3.261 0.013 4.884
8 1.609 3.261 0.013 4.884
9 1.609 3.261 0.013 4.884
10 1.609 3.261 0.013 4.884
--------------------------------------------------
tot 15.272 30.130 19.421 64.823
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
--------------------------------------------------
tot -0.000 0.000 0.000 0.000
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 249.84
volume of cell : 348.08
direct lattice vectors reciprocal lattice vectors
0.000000000 5.583188190 5.583188190 -0.089554567 0.089554567 0.089554567
5.583188190 0.000000000 5.583188190 0.089554567 -0.089554567 0.089554567
5.583188190 5.583188190 0.000000000 0.089554567 0.089554567 -0.089554567
length of vectors
7.895820460 7.895820460 7.895820460 0.155113060 0.155113060 0.155113060
FORCES acting on ions:
Electron-Ion Ewald-Force Non-Local-Force
-----------------------------------------------------------------------------------------------
-.702E-07 -.702E-07 0.298E-06 0.203E-14 -.189E-14 -.255E-14 -.339E-19 -.271E-19 -.267E-19
0.702E-07 0.702E-07 -.298E-06 -.815E-15 0.511E-14 -.333E-14 0.203E-19 0.237E-19 0.220E-19
0.679E-12 -.266E-12 0.160E-11 0.280E-13 -.284E-13 -.560E-13 0.000E+00 -.529E-22 0.397E-22
0.832E-16 -.707E-14 -.874E-15 0.285E-13 -.284E-13 -.278E-13 -.212E-21 0.000E+00 -.265E-21
-.195E+02 -.552E-04 -.514E-04 0.197E+02 -.355E-14 0.709E-14 -.348E+00 -.121E-16 0.104E-16
0.195E+02 0.552E-04 0.514E-04 -.197E+02 0.533E-14 -.653E-15 0.348E+00 -.867E-18 -.520E-17
-.566E-04 -.566E-04 -.195E+02 0.560E-14 -.222E-14 0.197E+02 0.000E+00 0.226E-16 -.348E+00
0.566E-04 0.566E-04 0.195E+02 -.695E-14 0.888E-15 -.197E+02 -.954E-17 -.867E-18 0.348E+00
-.552E-04 -.195E+02 -.514E-04 -.437E-14 0.197E+02 -.162E-13 -.260E-17 -.348E+00 -.694E-17
0.552E-04 0.195E+02 0.514E-04 0.191E-14 -.197E+02 0.113E-13 -.182E-16 0.348E+00 -.954E-17
-----------------------------------------------------------------------------------------------
0.195E-11 -.351E-11 -.158E-11 -.380E-14 0.000E+00 -.495E-14 -.304E-16 -.555E-16 -.165E-16
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.79159 2.79159 2.79159 -0.000000 -0.000000 -0.000000
8.37478 8.37478 8.37478 -0.000000 0.000000 0.000000
5.58319 5.58319 5.58319 -0.000000 -0.000000 -0.000000
0.00000 0.00000 0.00000 -0.000000 0.000000 -0.000000
2.83827 5.58319 5.58319 -0.137512 0.000000 0.000000
8.32810 5.58319 5.58319 0.137512 0.000000 0.000000
5.58319 5.58319 2.83827 -0.000000 0.000000 -0.137512
5.58319 5.58319 8.32810 -0.000000 0.000000 0.137512
5.58319 2.83827 5.58319 -0.000000 -0.137512 0.000000
5.58319 8.32810 5.58319 -0.000000 0.137512 0.000000
-----------------------------------------------------------------------------------
total drift: 0.000000 -0.000000 -0.000000
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -29.1894707549 eV
energy without entropy= -29.1938192822 energy(sigma->0) = -29.19092026
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
writing wavefunctions
total charge
# of ion s p d tot
------------------------------------------
1 1.858 4.720 0.018 6.595
2 1.858 4.720 0.018 6.595
3 0.243 0.199 9.329 9.772
4 1.659 0.923 9.976 12.558
5 1.609 3.261 0.013 4.884
6 1.609 3.261 0.013 4.884
7 1.609 3.261 0.013 4.884
8 1.609 3.261 0.013 4.884
9 1.609 3.261 0.013 4.884
10 1.609 3.261 0.013 4.884
--------------------------------------------------
tot 15.272 30.130 19.421 64.823
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
--------------------------------------------------
tot -0.000 0.000 0.000 0.000
total amount of memory used by VASP MPI-rank0 67701. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 12906. kBytes
fftplans : 449. kBytes
grid : 1304. kBytes
one-center: 62. kBytes
wavefun : 22980. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 52.939
User time (sec): 50.593
System time (sec): 2.346
Elapsed time (sec): 65.661
Maximum memory used (kb): 152544.
Average memory used (kb): N/A
Minor page faults: 11690
Major page faults: 64
Voluntary context switches: 287246