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 2022.12.30 23:59:19
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)
PREC = Normal
ENCUT = 249.844
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 60
LHFCALC = .TRUE.
PRECFOCK = Normal
ALGO = Damped
TIME = 0.4
LMAXFOCK = 4
NKREDX = 1
NKREDY = 1
NKREDZ = 1
ISPIN = 2
MAGMOM = 3*0 -0.001 6*0
INIWAV = 1
ISTART = 1
NBANDS = 100
ICHARG = 0
LWAVE = .TRUE.
LCHARG = .TRUE.
ADDGRID = .FALSE.
ISMEAR = 0
SIGMA = 0.05
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
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: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
-0.044777283 0.044777283 0.044777283 0.500000000 0.000000000 0.000000000
0.044777283 -0.044777283 0.044777283 0.000000000 0.500000000 0.000000000
0.044777283 0.044777283 -0.044777283 0.000000000 0.000000000 0.500000000
Length of vectors
0.077556530 0.077556530 0.077556530
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 3 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 4.000000
0.500000 0.500000 0.000000 3.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
-0.044777 0.044777 0.044777 4.000000
0.000000 0.000000 0.089555 3.000000
Subroutine IBZKPT_HF returns following result:
==============================================
Found 8 k-points in 1st BZ
the following 8 k-points will be used (e.g. in the exchange kernel)
Following reciprocal coordinates: # in IRBZ
0.000000 0.000000 0.000000 0.12500000 1 t-inv F
0.500000 0.000000 0.000000 0.12500000 2 t-inv F
0.500000 0.500000 0.000000 0.12500000 3 t-inv F
0.000000 0.500000 0.000000 0.12500000 2 t-inv F
0.000000 0.000000 0.500000 0.12500000 2 t-inv F
0.500000 0.500000 0.500000 0.12500000 2 t-inv F
0.000000 0.500000 0.500000 0.12500000 3 t-inv F
0.500000 0.000000 0.500000 0.12500000 3 t-inv F
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 3 k-points in BZ NKDIM = 8 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 = 1 job : 0-new 1-cont 2-samecut
ICHARG = 0 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 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 = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 3 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.142E-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 = 0; SIGMA = 0.05 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 = T write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
EXXOEP = 0 0=HF, 1=EXX-LHF (local Hartree Fock) 2=EXX OEP
LHFCALC = T Hartree Fock is set to
LSYMGRAD= F symmetrize gradient (conserves proper symmetry)
PRECFOCK=normal Normal, Fast or Accurate (Low or Medium for compatibility)
LRHFCALC= F long range Hartree Fock
LRSCOR = F long range correlation only (use DFT for short range part)
LTHOMAS = F Thomas Fermi screening in HF
LMODELHF= F short range full HF, long range fraction AEXX
FOCKCORR= 1 mode to apply convergence corrections
LFOCKACE= T use Adeptively-Compressed-Exchange operator
ENCUT4O = -1.0 cutoff for four orbital integrals eV
LMAXFOCK= 4 L truncation for augmentation on plane wave grid
LMAXFOCKAE= -1 L truncation for all-electron charge restoration on plane wave grid
NMAXFOCKAE= 1 number of basis functions for all-electron charge restoration
LFOCKAEDFT= F apply the AE augmentation even for DFT
NKREDX = 1 reduce k-point grid by
NKREDY = 1 reduce k-point grid by
NKREDZ = 1 reduce k-point grid by
SHIFTRED= F shift reduced grid of Gamma
HFKIDENT= F idential grid for each k-point
ODDONLY = F use only odd q-grid points
EVENONLY= F use only even q-grid points
HFALPHA = -1.0000 decay constant for conv. correction
MCALPHA = 0.0000 extent of test-charge in conv. correction in multipole expansion
AEXX = 0.2500 exact exchange contribution
HFSCREEN= 0.0000 screening length (either q_TF or 0.3 A-1)
HFSCREENC= 0.0000 screening length for correlation (either q_TF or 0.3 A-1)
HFRCUT = 0.0000 spherical cutoff for potential kernel
ALDAX = 0.7500 LDA exchange part
AGGAX = 0.7500 GGA exchange part
ALDAC = 1.0000 LDA correlation
AGGAC = 1.0000 GGA correlation
ENCUTFOCK= -1.0 apply spherical cutoff to Coloumb kernel
NBANDSGWLOW= 1 first orbital included in HF term
NBLOCK_FOCK= 64 blocking factor in FOCK_ACC
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)
Gauss-broadening in eV SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
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
old parameters found on file WAVECAR:
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
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
-0.04477728 0.04477728 0.04477728 0.500
0.00000000 0.00000000 0.08955457 0.375
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.50000000 0.00000000 0.00000000 0.500
0.50000000 0.50000000 0.00000000 0.375
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
maximum and minimum number of plane-waves per node : 537 510
maximum number of plane-waves: 3142
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)
Radii for the augmentation spheres in the non-local exchange
for species 1 augmentation radius 1.414 (default was 1.131)
energy cutoff for augmentation 999.4
for species 2 augmentation radius 1.406 (default was 1.125)
energy cutoff for augmentation 999.4
for species 3 augmentation radius 1.357 (default was 1.086)
energy cutoff for augmentation 999.4
for species 4 augmentation radius 1.272 (default was 1.018)
energy cutoff for augmentation 999.4
real space projection operators:
total allocation : 1778.12 KBytes
max/ min on nodes : 306.84 285.55
Maximum index for augmentation-charges in exchange 230
SETUP_FOCK is finished
total amount of memory used by VASP MPI-rank0 35433. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 1038. kBytes
fftplans : 639. kBytes
grid : 1304. kBytes
one-center: 62. kBytes
HF : 129. kBytes
nonlr-proj: 563. kBytes
wavefun : 1698. 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
charge density for first step will be calculated from the start-wavefunctions
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 529 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
initial charge from wavefunction
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3816613E+02 (-0.1853487E+00)
number of electron 85.9999924 magnetization -0.0000000
augmentation part -0.9964455 magnetization -0.0001947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 242.67844166
Ewald energy TEWEN = -4560.23970243
-Hartree energ DENC = -1703.74744132
-exchange EXHF = 204.93008335
-V(xc)+E(xc) XCENC = 92.47508844
PAW double counting = 6061.06250697 -5950.39448429
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -729.72342695
atomic energy EATOM = 6304.79280945
---------------------------------------------------
free energy TOTEN = -38.16612512 eV
energy without entropy = -38.16612512 energy(sigma->0) = -38.16612512
exchange ACFDT corr. = -0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1356975E+00 (-0.1041096E+00)
number of electron 85.9999924 magnetization 0.0000000
augmentation part -0.9139414 magnetization -0.0001819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 242.67844166
Ewald energy TEWEN = -4560.23970243
-Hartree energ DENC = -1705.98032927
-exchange EXHF = 205.02396181
-V(xc)+E(xc) XCENC = 92.63948332
PAW double counting = 6182.79728968 -6071.49886906
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -728.51490781
atomic energy EATOM = 6304.79280945
---------------------------------------------------
free energy TOTEN = -38.30182264 eV
energy without entropy = -38.30182264 energy(sigma->0) = -38.30182264
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.7600356E-01 (-0.4840665E-01)
number of electron 85.9999924 magnetization 0.0000000
augmentation part -0.8961611 magnetization -0.0001853
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 242.67844166
Ewald energy TEWEN = -4560.23970243
-Hartree energ DENC = -1705.58684662
-exchange EXHF = 205.10062155
-V(xc)+E(xc) XCENC = 92.76469231
PAW double counting = 6360.49252781 -6248.79121448
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -729.58915546
atomic energy EATOM = 6304.79280945
---------------------------------------------------
free energy TOTEN = -38.37782621 eV
energy without entropy = -38.37782621 energy(sigma->0) = -38.37782621
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3502887E-01 (-0.2023087E-01)
number of electron 85.9999924 magnetization 0.0000000
augmentation part -0.8865381 magnetization -0.0002039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 242.67844166
Ewald energy TEWEN = -4560.23970243
-Hartree energ DENC = -1704.96886619
-exchange EXHF = 205.18633263
-V(xc)+E(xc) XCENC = 92.86524644
PAW double counting = 6505.43269980 -6393.59036545
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -730.56945099
atomic energy EATOM = 6304.79280945
---------------------------------------------------
free energy TOTEN = -38.41285508 eV
energy without entropy = -38.41285508 energy(sigma->0) = -38.41285508
exchange ACFDT corr. = -0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1517390E-01 (-0.9140807E-02)
number of electron 85.9999924 magnetization 0.0000000
augmentation part -0.8782909 magnetization -0.0001878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 242.67844166
Ewald energy TEWEN = -4560.23970243
-Hartree energ DENC = -1705.99344696
-exchange EXHF = 205.28792098
-V(xc)+E(xc) XCENC = 92.96823539
PAW double counting = 6582.47557086 -6470.56067664
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -729.83718127
atomic energy EATOM = 6304.79280945
---------------------------------------------------
free energy TOTEN = -38.42802897 eV
energy without entropy = -38.42802897 energy(sigma->0) = -38.42802897
exchange ACFDT corr. = -0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.7208221E-02 (-0.4632536E-02)
number of electron 85.9999924 magnetization 0.0000000
augmentation part -0.8741255 magnetization -0.0001442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 242.67844166
Ewald energy TEWEN = -4560.23970243
-Hartree energ DENC = -1706.96674204
-exchange EXHF = 205.36140128
-V(xc)+E(xc) XCENC = 93.02905883
PAW double counting = 6602.32241082 -6490.38659831
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -729.02631646
atomic energy EATOM = 6304.79280945
---------------------------------------------------
free energy TOTEN = -38.43523719 eV
energy without entropy = -38.43523719 energy(sigma->0) = -38.43523719
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3664786E-02 (-0.2175212E-02)
number of electron 85.9999923 magnetization 0.0000000
augmentation part -0.8713648 magnetization -0.0001049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 242.67844166
Ewald energy TEWEN = -4560.23970243
-Hartree energ DENC = -1707.24350094
-exchange EXHF = 205.39916910
-V(xc)+E(xc) XCENC = 93.04648752
PAW double counting = 6593.72160829 -6481.78582897
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -728.80838567
atomic energy EATOM = 6304.79280945
---------------------------------------------------
free energy TOTEN = -38.43890198 eV
energy without entropy = -38.43890198 energy(sigma->0) = -38.43890198
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1749039E-02 (-0.1031811E-02)
number of electron 85.9999923 magnetization -0.0000000
augmentation part -0.8694309 magnetization -0.0000785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 242.67844166
Ewald energy TEWEN = -4560.23970243
-Hartree energ DENC = -1707.32285337
-exchange EXHF = 205.42052493
-V(xc)+E(xc) XCENC = 93.04987195
PAW double counting = 6578.99675666 -6467.04365441
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -728.77284547
atomic energy EATOM = 6304.79280945
---------------------------------------------------
free energy TOTEN = -38.44065102 eV
energy without entropy = -38.44065102 energy(sigma->0) = -38.44065102
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.8226901E-03 (-0.4588451E-03)
number of electron 85.9999923 magnetization -0.0000000
augmentation part -0.8678296 magnetization -0.0000575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 242.67844166
Ewald energy TEWEN = -4560.23970243
-Hartree energ DENC = -1707.39700849
-exchange EXHF = 205.43542344
-V(xc)+E(xc) XCENC = 93.05181537
PAW double counting = 6567.68586858 -6455.70968241
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -728.73943886
atomic energy EATOM = 6304.79280945
---------------------------------------------------
free energy TOTEN = -38.44147371 eV
energy without entropy = -38.44147371 energy(sigma->0) = -38.44147371
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3723723E-03 (-0.2140704E-03)
number of electron 85.9999923 magnetization -0.0000000
augmentation part -0.8665878 magnetization -0.0000380
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 242.67844166
Ewald energy TEWEN = -4560.23970243
-Hartree energ DENC = -1707.47612373
-exchange EXHF = 205.44647445
-V(xc)+E(xc) XCENC = 93.05426779
PAW double counting = 6561.27646922 -6449.28585619
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -728.68862631
atomic energy EATOM = 6304.79280945
---------------------------------------------------
free energy TOTEN = -38.44184608 eV
energy without entropy = -38.44184608 energy(sigma->0) = -38.44184608
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1735956E-03 (-0.9652739E-04)
number of electron 85.9999923 magnetization -0.0000000
augmentation part -0.8655735 magnetization -0.0000247
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 242.67844166
Ewald energy TEWEN = -4560.23970243
-Hartree energ DENC = -1707.52704945
-exchange EXHF = 205.45375884
-V(xc)+E(xc) XCENC = 93.05641560
PAW double counting = 6558.32157487 -6446.32407746
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -728.65419076
atomic energy EATOM = 6304.79280945
---------------------------------------------------
free energy TOTEN = -38.44201968 eV
energy without entropy = -38.44201968 energy(sigma->0) = -38.44201968
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.7962108E-04 (-0.4497527E-04)
number of electron 85.9999923 magnetization -0.0000000
augmentation part -0.8649763 magnetization -0.0000185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 242.67844166
Ewald energy TEWEN = -4560.23970243
-Hartree energ DENC = -1707.56786163
-exchange EXHF = 205.45846153
-V(xc)+E(xc) XCENC = 93.05854146
PAW double counting = 6557.24869759 -6445.24523218
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -728.62625475
atomic energy EATOM = 6304.79280945
---------------------------------------------------
free energy TOTEN = -38.44209930 eV
energy without entropy = -38.44209930 energy(sigma->0) = -38.44209930
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3740019E-04 (-0.2073191E-04)
number of electron 85.9999923 magnetization -0.0000000
augmentation part -0.8646434 magnetization -0.0000146
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 242.67844166
Ewald energy TEWEN = -4560.23970243
-Hartree energ DENC = -1707.58432881
-exchange EXHF = 205.46113380
-V(xc)+E(xc) XCENC = 93.05998800
PAW double counting = 6556.98946303 -6444.98095799
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -728.61898341
atomic energy EATOM = 6304.79280945
---------------------------------------------------
free energy TOTEN = -38.44213670 eV
energy without entropy = -38.44213670 energy(sigma->0) = -38.44213670
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1743794E-04 (-0.9787875E-05)
number of electron 85.9999923 magnetization -0.0000000
augmentation part -0.8643979 magnetization -0.0000110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 242.67844166
Ewald energy TEWEN = -4560.23970243
-Hartree energ DENC = -1707.58795034
-exchange EXHF = 205.46266676
-V(xc)+E(xc) XCENC = 93.06087638
PAW double counting = 6557.00867027 -6444.99708493
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -728.62088097
atomic energy EATOM = 6304.79280945
---------------------------------------------------
free energy TOTEN = -38.44215414 eV
energy without entropy = -38.44215414 energy(sigma->0) = -38.44215414
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.8380626E-05 (-0.4610639E-05)
number of electron 85.9999923 magnetization -0.0000000
augmentation part -0.8641980 magnetization -0.0000082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 242.67844166
Ewald energy TEWEN = -4560.23970243
-Hartree energ DENC = -1707.59297437
-exchange EXHF = 205.46450899
-V(xc)+E(xc) XCENC = 93.06159010
PAW double counting = 6557.09923429 -6445.08602608
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -728.61926697
atomic energy EATOM = 6304.79280945
---------------------------------------------------
free energy TOTEN = -38.44216252 eV
energy without entropy = -38.44216252 energy(sigma->0) = -38.44216252
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
average scaling for gradient 0.8842
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 -45.3149 2 -45.3149 3 -69.1467 4-103.5858 5 -59.4270
6 -59.4270 7 -59.4270 8 -59.4270 9 -59.4270 10 -59.4270
E-fermi : 1.0098 XC(G=0): -6.4689 alpha+bet : -7.7786
Fermi energy: 1.0098439548
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.5345 1.00000
2 -24.5345 1.00000
3 -24.4849 1.00000
4 -24.4849 1.00000
5 -24.4849 1.00000
6 -21.7068 1.00000
7 -21.6983 1.00000
8 -15.6446 1.00000
9 -14.9462 1.00000
10 -14.9462 1.00000
11 -14.9462 1.00000
12 -14.7168 1.00000
13 -14.7168 1.00000
14 -10.6592 1.00000
15 -7.6415 1.00000
16 -7.6415 1.00000
17 -7.6415 1.00000
18 -7.5635 1.00000
19 -7.5634 1.00000
20 -7.5634 1.00000
21 -4.1232 1.00000
22 -4.1232 1.00000
23 -4.1232 1.00000
24 -4.0160 1.00000
25 -4.0160 1.00000
26 -3.4671 1.00000
27 -3.4670 1.00000
28 -3.4670 1.00000
29 -2.5773 1.00000
30 -1.9265 1.00000
31 -1.9265 1.00000
32 -1.9265 1.00000
33 -1.5521 1.00000
34 -1.5520 1.00000
35 -1.5520 1.00000
36 -1.2824 1.00000
37 -1.2824 1.00000
38 -1.2823 1.00000
39 -0.8560 1.00000
40 -0.8560 1.00000
41 -0.8560 1.00000
42 -0.1441 1.00000
43 -0.1441 1.00000
44 4.3384 0.00000
45 4.3385 0.00000
46 4.3385 0.00000
47 5.9320 0.00000
48 6.7464 0.00000
49 6.7464 0.00000
50 7.4905 0.00000
51 7.6684 0.00000
52 7.6684 0.00000
53 7.6684 0.00000
54 8.0179 0.00000
55 8.0518 0.00000
56 8.0518 0.00000
57 8.0519 0.00000
58 9.6526 0.00000
59 9.6526 0.00000
60 10.9259 0.00000
61 10.9259 0.00000
62 10.9259 0.00000
63 11.5054 0.00000
64 11.5058 0.00000
65 11.5058 0.00000
66 11.8131 0.00000
67 11.8132 0.00000
68 11.8132 0.00000
69 12.3395 0.00000
70 12.3395 0.00000
71 12.3395 0.00000
72 13.8961 0.00000
73 13.8961 0.00000
74 13.9386 0.00000
75 13.9387 0.00000
76 13.9387 0.00000
77 14.1141 0.00000
78 14.2938 0.00000
79 14.7330 0.00000
80 14.7330 0.00000
81 14.7330 0.00000
82 15.3108 0.00000
83 15.3108 0.00000
84 15.3207 0.00000
85 16.2406 0.00000
86 16.2697 0.00000
87 16.6108 0.00000
88 16.6223 0.00000
89 16.6656 0.00000
90 17.0391 0.00000
91 17.0936 0.00000
92 17.1140 0.00000
93 17.1437 0.00000
94 17.2656 0.00000
95 17.3398 0.00000
96 17.4581 0.00000
97 17.6647 0.00000
98 17.8003 0.00000
99 18.1623 0.00000
100 18.3294 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.5344 1.00000
2 -24.5344 1.00000
3 -24.4851 1.00000
4 -24.4850 1.00000
5 -24.4850 1.00000
6 -21.7021 1.00000
7 -21.7021 1.00000
8 -15.4976 1.00000
9 -15.1637 1.00000
10 -14.8938 1.00000
11 -14.8938 1.00000
12 -14.7765 1.00000
13 -14.7765 1.00000
14 -10.4993 1.00000
15 -7.5744 1.00000
16 -7.5744 1.00000
17 -7.5700 1.00000
18 -7.5699 1.00000
19 -7.5018 1.00000
20 -7.5015 1.00000
21 -4.8600 1.00000
22 -4.6253 1.00000
23 -4.6253 1.00000
24 -3.4525 1.00000
25 -3.4146 1.00000
26 -3.4145 1.00000
27 -2.6129 1.00000
28 -2.5559 1.00000
29 -2.5559 1.00000
30 -2.1180 1.00000
31 -2.1179 1.00000
32 -2.0374 1.00000
33 -2.0374 1.00000
34 -1.8469 1.00000
35 -1.5831 1.00000
36 -1.5831 1.00000
37 -1.2314 1.00000
38 -1.2183 1.00000
39 -1.1755 1.00000
40 -1.1755 1.00000
41 -0.8655 1.00000
42 -0.8581 1.00000
43 -0.8581 1.00000
44 3.4157 0.00000
45 5.8245 0.00000
46 5.8245 0.00000
47 7.3013 0.00000
48 7.4103 0.00000
49 7.7524 0.00000
50 7.7529 0.00000
51 7.9200 0.00000
52 7.9204 0.00000
53 8.6409 0.00000
54 8.8495 0.00000
55 8.8498 0.00000
56 9.0440 0.00000
57 9.2083 0.00000
58 9.2087 0.00000
59 9.4971 0.00000
60 9.6910 0.00000
61 10.1852 0.00000
62 10.6399 0.00000
63 10.6399 0.00000
64 10.6423 0.00000
65 10.9494 0.00000
66 10.9494 0.00000
67 11.5218 0.00000
68 11.5220 0.00000
69 11.7299 0.00000
70 11.7302 0.00000
71 11.8829 0.00000
72 11.8832 0.00000
73 12.1006 0.00000
74 12.7538 0.00000
75 13.0600 0.00000
76 13.4561 0.00000
77 13.4563 0.00000
78 13.4856 0.00000
79 13.4857 0.00000
80 13.6231 0.00000
81 15.0053 0.00000
82 15.0486 0.00000
83 15.4619 0.00000
84 15.4625 0.00000
85 15.4820 0.00000
86 15.4861 0.00000
87 16.1930 0.00000
88 16.1965 0.00000
89 16.4953 0.00000
90 16.5037 0.00000
91 16.6448 0.00000
92 17.1235 0.00000
93 17.6129 0.00000
94 17.8113 0.00000
95 17.9067 0.00000
96 18.1998 0.00000
97 18.3059 0.00000
98 18.4715 0.00000
99 18.6494 0.00000
100 18.8576 0.00000
k-point 3 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.5344 1.00000
2 -24.5343 1.00000
3 -24.4851 1.00000
4 -24.4851 1.00000
5 -24.4849 1.00000
6 -21.7033 1.00000
7 -21.7006 1.00000
8 -15.4904 1.00000
9 -14.9585 1.00000
10 -14.9562 1.00000
11 -14.9562 1.00000
12 -14.9521 1.00000
13 -14.7128 1.00000
14 -10.4976 1.00000
15 -7.5650 1.00000
16 -7.5649 1.00000
17 -7.5255 1.00000
18 -7.5254 1.00000
19 -7.5058 1.00000
20 -7.4971 1.00000
21 -4.0191 1.00000
22 -4.0191 1.00000
23 -4.0184 1.00000
24 -3.8119 1.00000
25 -3.8061 1.00000
26 -3.6080 1.00000
27 -3.4252 1.00000
28 -3.3742 1.00000
29 -3.3742 1.00000
30 -2.2856 1.00000
31 -2.1361 1.00000
32 -1.8493 1.00000
33 -1.8493 1.00000
34 -1.8135 1.00000
35 -1.8135 1.00000
36 -1.7421 1.00000
37 -1.4849 1.00000
38 -1.4849 1.00000
39 -1.3306 1.00000
40 -1.3306 1.00000
41 -0.8738 1.00000
42 -0.1516 1.00000
43 0.6821 1.00000
44 4.8710 0.00000
45 4.8711 0.00000
46 5.2620 0.00000
47 7.2819 0.00000
48 7.6189 0.00000
49 8.1071 0.00000
50 8.2548 0.00000
51 8.3345 0.00000
52 8.3356 0.00000
53 8.6745 0.00000
54 9.0727 0.00000
55 9.3598 0.00000
56 9.3598 0.00000
57 9.4700 0.00000
58 9.5113 0.00000
59 9.5114 0.00000
60 9.7387 0.00000
61 9.7388 0.00000
62 10.0884 0.00000
63 10.2218 0.00000
64 10.2558 0.00000
65 10.3006 0.00000
66 10.5419 0.00000
67 10.5420 0.00000
68 10.6075 0.00000
69 10.6078 0.00000
70 11.5500 0.00000
71 11.9109 0.00000
72 11.9111 0.00000
73 12.5184 0.00000
74 12.6560 0.00000
75 12.6560 0.00000
76 13.1038 0.00000
77 13.4922 0.00000
78 13.8160 0.00000
79 13.8161 0.00000
80 14.3352 0.00000
81 14.5662 0.00000
82 15.4192 0.00000
83 15.4193 0.00000
84 15.6413 0.00000
85 15.6614 0.00000
86 16.0579 0.00000
87 16.3894 0.00000
88 16.5472 0.00000
89 16.8853 0.00000
90 16.9596 0.00000
91 17.0995 0.00000
92 17.2803 0.00000
93 17.3343 0.00000
94 17.6231 0.00000
95 17.9431 0.00000
96 17.9898 0.00000
97 18.2698 0.00000
98 18.4788 0.00000
99 18.6032 0.00000
100 18.6818 0.00000
Fermi energy: 1.0098439548
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.5345 1.00000
2 -24.5345 1.00000
3 -24.4849 1.00000
4 -24.4849 1.00000
5 -24.4849 1.00000
6 -21.7068 1.00000
7 -21.6983 1.00000
8 -15.6446 1.00000
9 -14.9461 1.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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pseudopotential strength for first ion, spin component: 2
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total augmentation occupancy for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 242.67844 242.67844 242.67844
Ewald -1520.08260 -1520.08260 -1520.08260 -0.00000 -0.00000 -0.00000
Hartree 569.19994 569.19996 569.19993 -0.00059 -0.00079 -0.00059
E(xc) -270.43214 -270.43214 -270.43214 -0.00014 -0.00011 -0.00014
Local -625.98295 -625.98291 -625.98287 0.01115 0.01220 0.01113
n-local 526.40764 526.40761 525.99086 1.14941 -1.14447 1.14946
augment 146.43713 146.43713 146.43713 -0.00131 -0.00133 -0.00132
Kinetic 1120.82975 1120.82955 1116.90194 3.94228 -3.93675 3.94205
Fock -184.60615 -184.60630 -184.71817 0.10888 -0.10754 0.10885
-------------------------------------------------------------------------------------
Total 2.9634447 2.9634447 2.9634447 -0.0000000 0.0000000 -0.0000000
in kB 13.6405104 13.6405104 13.6405104 -0.0000000 0.0000000 -0.0000000
external PRESSURE = 13.6405104 kB Pullay stress = 0.0000000 kB
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
-----------------------------------------------------------------------------------------------
-.940E-04 -.785E-04 -.806E-04 0.203E-14 -.189E-14 -.255E-14 0.847E-20 0.169E-20 -.466E-20
0.948E-04 0.749E-04 0.828E-04 -.815E-15 0.511E-14 -.333E-14 -.339E-20 -.339E-20 -.254E-20
0.288E-05 0.128E-04 -.577E-05 0.280E-13 -.284E-13 -.560E-13 0.000E+00 0.000E+00 0.265E-22
-.114E-04 -.104E-04 -.201E-04 0.285E-13 -.284E-13 -.278E-13 0.000E+00 0.000E+00 0.662E-22
-.194E+02 -.946E-04 -.935E-04 0.197E+02 -.355E-14 0.709E-14 -.463E+00 -.260E-17 -.243E-16
0.194E+02 0.114E-03 0.795E-04 -.197E+02 0.533E-14 -.653E-15 0.463E+00 0.173E-16 -.121E-16
-.110E-03 -.114E-03 -.194E+02 0.560E-14 -.222E-14 0.197E+02 0.607E-17 -.954E-17 -.463E+00
0.105E-03 0.136E-03 0.194E+02 -.695E-14 0.888E-15 -.197E+02 -.217E-17 -.434E-18 0.463E+00
-.113E-03 -.194E+02 -.136E-03 -.437E-14 0.197E+02 -.162E-13 -.607E-17 -.463E+00 -.165E-16
0.806E-04 0.194E+02 0.110E-03 0.191E-14 -.197E+02 0.113E-13 -.217E-17 0.463E+00 0.173E-17
-----------------------------------------------------------------------------------------------
-.104E-04 0.484E-04 -.345E-04 -.380E-14 0.000E+00 -.495E-14 -.434E-17 0.000E+00 -.703E-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 -0.318335 0.000000 0.000000
8.32810 5.58319 5.58319 0.318335 0.000000 0.000000
5.58319 5.58319 2.83827 0.000000 0.000000 -0.318335
5.58319 5.58319 8.32810 0.000000 0.000000 0.318335
5.58319 2.83827 5.58319 0.000000 -0.318335 0.000000
5.58319 8.32810 5.58319 0.000000 0.318335 0.000000
-----------------------------------------------------------------------------------
total drift: -0.000010 0.000048 -0.000035
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -38.4421625169 eV
energy without entropy= -38.4421625169 energy(sigma->0) = -38.44216252
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
writing wavefunctions
volume of typ 1: 31.2 %
volume of typ 2: 2.9 %
volume of typ 3: 3.7 %
volume of typ 4: 10.7 %
total charge
# of ion s p d tot
------------------------------------------
1 1.970 5.817 0.150 7.937
2 1.970 5.817 0.150 7.937
3 0.160 0.138 9.136 9.435
4 1.558 0.825 9.931 12.314
5 1.428 2.867 0.009 4.303
6 1.428 2.867 0.009 4.303
7 1.429 2.869 0.009 4.306
8 1.429 2.869 0.009 4.306
9 1.428 2.867 0.009 4.303
10 1.428 2.867 0.009 4.303
--------------------------------------------------
tot 14.23 29.80 19.42 63.45
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 0.00 0.00 -0.00 0.00
total amount of memory used by VASP MPI-rank0 50899. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 1038. kBytes
fftplans : 639. kBytes
grid : 1304. kBytes
one-center: 62. kBytes
HF : 129. kBytes
nonlr-proj: 2237. kBytes
wavefun : 1698. kBytes
fock_wrk : 13792. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 213.532
User time (sec): 211.207
System time (sec): 2.324
Elapsed time (sec): 222.611
Maximum memory used (kb): 135224.
Average memory used (kb): N/A
Minor page faults: 15393
Major page faults: 36
Voluntary context switches: 190149