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 14:18:02
running on 60 total cores
distrk: each k-point on 60 cores, 1 groups
distr: one band on NCORE= 6 cores, 10 groups
--------------------------------------------------------------------------------------------------------
INCAR:
NPAR = 10
SYSTEM = (Cs2AgInCl6)4 (Fm-3m) ~ Cs2InAgCl6_mp-1096926_symmetrized.cif (VASP)
PREC = Normal
ENCUT = 262.472
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
INIWAV = 1
ISTART = 1
ICHARG = 0
LWAVE = .TRUE.
LCHARG = .TRUE.
ADDGRID = .FALSE.
ISMEAR = 0
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 2.35 1.44 1.34 0.99
NPAR = 60
POTCAR: PAW_PBE Cs_sv 08Apr2002
POTCAR: PAW_PBE In_d 06Sep2000
POTCAR: PAW_PBE Ag 02Apr2005
POTCAR: PAW_PBE Cl 06Sep2000
-----------------------------------------------------------------------------
| |
| 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 In_d 06Sep2000
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE Ag 02Apr2005
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE Cl 06Sep2000
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
PAW_PBE Cs_sv 08Apr2002 :
energy of atom 1 EATOM= -555.6835
kinetic energy error for atom= 0.0137 (will be added to EATOM!!)
PAW_PBE In_d 06Sep2000 :
energy of atom 2 EATOM=-1576.8302
kinetic energy error for atom= 0.0468 (will be added to EATOM!!)
PAW_PBE Ag 02Apr2005 :
energy of atom 3 EATOM=-1037.2675
kinetic energy error for atom= 0.0573 (will be added to EATOM!!)
PAW_PBE Cl 06Sep2000 :
energy of atom 4 EATOM= -409.7259
kinetic energy error for atom= 0.0483 (will be added to EATOM!!)
POSCAR: (Cs2AgInCl6)4 (Fm-3m) ~ Cs2InAgCl6_mp-1
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.250 0.250 0.250- 5 3.71 8 3.71 10 3.71 6 3.71 8 3.71 9 3.71 6 3.71 7 3.71
10 3.71 5 3.71 7 3.71 9 3.71 3 4.54 3 4.54 3 4.54 3 4.54
2 0.750 0.750 0.750- 6 3.71 8 3.71 10 3.71 5 3.71 8 3.71 9 3.71 5 3.71 7 3.71
10 3.71 6 3.71 7 3.71 9 3.71 3 4.54 3 4.54 3 4.54 3 4.54
3 0.000 0.000 0.000- 5 2.55 6 2.55 7 2.55 8 2.55 9 2.55 10 2.55 2 4.54 2 4.54
2 4.54 1 4.54 1 4.54 1 4.54 2 4.54 1 4.54
4 0.500 0.500 0.500- 5 2.70 6 2.70 7 2.70 8 2.70 9 2.70 10 2.70
5 0.757 0.243 0.243- 3 2.55 4 2.70 1 3.71 2 3.71 2 3.71 1 3.71
6 0.243 0.757 0.757- 3 2.55 4 2.70 2 3.71 2 3.71 1 3.71 1 3.71
7 0.243 0.243 0.757- 3 2.55 4 2.70 1 3.71 2 3.71 2 3.71 1 3.71
8 0.757 0.757 0.243- 3 2.55 4 2.70 2 3.71 2 3.71 1 3.71 1 3.71
9 0.243 0.757 0.243- 3 2.55 4 2.70 1 3.71 2 3.71 2 3.71 1 3.71
10 0.757 0.243 0.757- 3 2.55 4 2.70 2 3.71 2 3.71 1 3.71 1 3.71
LATTYP: Found a face centered cubic cell.
ALAT = 10.4941994200
Lattice vectors:
A1 = ( 0.0000000000, 5.2470997100, 5.2470997100)
A2 = ( 5.2470997100, 0.0000000000, 5.2470997100)
A3 = ( 5.2470997100, 5.2470997100, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
face centered cubic supercell.
Subroutine GETGRP returns: Found 48 space group operations
(whereof 48 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry O_h .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
face centered cubic supercell.
Subroutine GETGRP returns: Found 48 space group operations
(whereof 48 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry O_h .
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 : 288.9269
direct lattice vectors reciprocal lattice vectors
0.000000000 5.247099710 5.247099710 -0.095290737 0.095290737 0.095290737
5.247099710 0.000000000 5.247099710 0.095290737 -0.095290737 0.095290737
5.247099710 5.247099710 0.000000000 0.095290737 0.095290737 -0.095290737
length of vectors
7.420519573 7.420519573 7.420519573 0.165048398 0.165048398 0.165048398
position of ions in fractional coordinates (direct lattice)
0.250000000 0.250000000 0.250000000
0.750000000 0.750000000 0.750000000
0.000000000 0.000000000 0.000000000
0.500000000 0.500000000 0.500000000
0.757471780 0.242528220 0.242528220
0.242528220 0.757471780 0.757471780
0.242528220 0.242528220 0.757471780
0.757471780 0.757471780 0.242528220
0.242528220 0.757471780 0.242528220
0.757471780 0.242528220 0.757471780
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 3
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
-0.031763579 0.031763579 0.031763579 0.333333333 0.000000000 0.000000000
0.031763579 -0.031763579 0.031763579 0.000000000 0.333333333 0.000000000
0.031763579 0.031763579 -0.031763579 0.000000000 0.000000000 0.333333333
Length of vectors
0.055016133 0.055016133 0.055016133
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 0.000000 0.000000 8.000000
0.333333 0.333333 0.000000 6.000000
-0.333333 0.333333 0.000000 12.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
-0.031764 0.031764 0.031764 8.000000
0.000000 0.000000 0.063527 6.000000
0.063527 -0.063527 0.000000 12.000000
Subroutine IBZKPT_HF returns following result:
==============================================
Found 27 k-points in 1st BZ
the following 27 k-points will be used (e.g. in the exchange kernel)
Following reciprocal coordinates: # in IRBZ
0.000000 0.000000 0.000000 0.03703704 1 t-inv F
0.333333 0.000000 0.000000 0.03703704 2 t-inv F
0.333333 0.333333 0.000000 0.03703704 3 t-inv F
-0.333333 0.333333 0.000000 0.03703704 4 t-inv F
-0.333333 0.000000 0.000000 0.03703704 2 t-inv F
0.000000 0.333333 0.000000 0.03703704 2 t-inv F
0.000000 -0.333333 0.000000 0.03703704 2 t-inv F
0.000000 0.000000 0.333333 0.03703704 2 t-inv F
0.000000 0.000000 -0.333333 0.03703704 2 t-inv F
0.333333 0.333333 0.333333 0.03703704 2 t-inv F
-0.333333 -0.333333 -0.333333 0.03703704 2 t-inv F
-0.333333 -0.333333 0.000000 0.03703704 3 t-inv F
0.000000 0.333333 0.333333 0.03703704 3 t-inv F
0.000000 -0.333333 -0.333333 0.03703704 3 t-inv F
0.333333 0.000000 0.333333 0.03703704 3 t-inv F
-0.333333 0.000000 -0.333333 0.03703704 3 t-inv F
0.333333 -0.333333 0.000000 0.03703704 4 t-inv F
0.000000 -0.333333 0.333333 0.03703704 4 t-inv F
0.000000 0.333333 -0.333333 0.03703704 4 t-inv F
0.333333 0.000000 -0.333333 0.03703704 4 t-inv F
-0.333333 0.000000 0.333333 0.03703704 4 t-inv F
0.333333 0.333333 0.666667 0.03703704 4 t-inv F
-0.333333 -0.333333 -0.666667 0.03703704 4 t-inv F
-0.333333 -0.666667 -0.333333 0.03703704 4 t-inv F
0.333333 0.666667 0.333333 0.03703704 4 t-inv F
-0.666667 -0.333333 -0.333333 0.03703704 4 t-inv F
0.666667 0.333333 0.333333 0.03703704 4 t-inv F
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 27 number of bands NBANDS= 60
number of dos NEDOS = 301 number of ions NIONS = 10
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 27000
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 4871
dimension x,y,z NGX = 30 NGY = 30 NGZ = 30
dimension x,y,z NGXF= 60 NGYF= 60 NGZF= 60
support grid NGXF= 60 NGYF= 60 NGZF= 60
ions per type = 2 1 1 6
NGX,Y,Z is equivalent to a cutoff of 6.72, 6.72, 6.72 a.u.
NGXF,Y,Z is equivalent to a cutoff of 13.44, 13.44, 13.44 a.u.
SYSTEM = (Cs2AgInCl6)4 (Fm-3m) ~ Cs2InAgCl6_mp-1
POSCAR = (Cs2AgInCl6)4 (Fm-3m) ~ Cs2InAgCl6_mp-1
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 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 = 262.5 eV 19.29 Ry 4.39 a.u. 9.80 9.80 9.80*2*pi/ulx,y,z
ENINI = 262.5 initial cutoff
ENAUG = 449.7 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= 0 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.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= -0.126E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 132.90114.82107.87 35.45
Ionic Valenz
ZVAL = 9.00 13.00 11.00 7.00
Atomic Wigner-Seitz radii
RWIGS = 2.35 1.44 1.34 0.99
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 84.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 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 = 0.42E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 28.89 194.98
Fermi-wavevector in a.u.,A,eV,Ry = 1.084523 2.049451 16.003027 1.176189
Thomas-Fermi vector in A = 2.220615
Write flags
LWAVE = T write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = 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 18
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 : 262.47
volume of cell : 288.93
direct lattice vectors reciprocal lattice vectors
0.000000000 5.247099710 5.247099710 -0.095290737 0.095290737 0.095290737
5.247099710 0.000000000 5.247099710 0.095290737 -0.095290737 0.095290737
5.247099710 5.247099710 0.000000000 0.095290737 0.095290737 -0.095290737
length of vectors
7.420519573 7.420519573 7.420519573 0.165048398 0.165048398 0.165048398
old parameters found on file WAVECAR:
energy-cutoff : 262.47
volume of cell : 288.93
direct lattice vectors reciprocal lattice vectors
0.000000000 5.247099710 5.247099710 -0.095290737 0.095290737 0.095290737
5.247099710 0.000000000 5.247099710 0.095290737 -0.095290737 0.095290737
5.247099710 5.247099710 0.000000000 0.095290737 0.095290737 -0.095290737
length of vectors
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.037
-0.03176358 0.03176358 0.03176358 0.296
0.00000000 0.00000000 0.06352716 0.222
0.06352716 -0.06352716 0.00000000 0.444
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.037
0.33333333 0.00000000 0.00000000 0.296
0.33333333 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.444
position of ions in fractional coordinates (direct lattice)
0.25000000 0.25000000 0.25000000
0.75000000 0.75000000 0.75000000
0.00000000 0.00000000 0.00000000
0.50000000 0.50000000 0.50000000
0.75747178 0.24252822 0.24252822
0.24252822 0.75747178 0.75747178
0.24252822 0.24252822 0.75747178
0.75747178 0.75747178 0.24252822
0.24252822 0.75747178 0.24252822
0.75747178 0.24252822 0.75747178
position of ions in cartesian coordinates (Angst):
2.62354985 2.62354985 2.62354985
7.87064956 7.87064956 7.87064956
0.00000000 0.00000000 0.00000000
5.24709971 5.24709971 5.24709971
2.54513951 5.24709971 5.24709971
7.94905991 5.24709971 5.24709971
5.24709971 5.24709971 2.54513951
5.24709971 5.24709971 7.94905991
5.24709971 2.54513951 5.24709971
5.24709971 7.94905991 5.24709971
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 2741
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 2788
k-point 3 : 0.3333 0.3333 0.0000 plane waves: 2798
k-point 4 : -0.3333 0.3333 0.0000 plane waves: 2774
maximum and minimum number of plane-waves per node : 478 443
maximum number of plane-waves: 2798
maximum index in each direction:
IXMAX= 10 IYMAX= 9 IZMAX= 9
IXMIN= -10 IYMIN= -10 IZMIN= -9
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 42 to avoid them
WARNING: aliasing errors must be expected set NGY to 40 to avoid them
WARNING: aliasing errors must be expected set NGZ to 40 to avoid them
parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
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 1049.9
for species 2 augmentation radius 1.347 (default was 1.077)
energy cutoff for augmentation 1049.9
for species 3 augmentation radius 1.406 (default was 1.125)
energy cutoff for augmentation 1049.9
for species 4 augmentation radius 1.176 (default was 0.941)
energy cutoff for augmentation 1049.9
real space projection operators:
total allocation : 1107.61 KBytes
max/ min on nodes : 191.55 181.31
Maximum index for augmentation-charges in exchange 194
SETUP_FOCK is finished
total amount of memory used by VASP MPI-rank0 34218. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 1232. kBytes
fftplans : 426. kBytes
grid : 720. kBytes
one-center: 62. kBytes
HF : 129. kBytes
nonlr-proj: 428. kBytes
wavefun : 1221. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 19 NGY = 19 NGZ = 19
(NGX = 60 NGY = 60 NGZ = 60)
gives a total of 6859 points
charge density for first step will be calculated from the start-wavefunctions
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 271 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
initial charge from wavefunction
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4111528E+02 (-0.2147455E+00)
number of electron 84.0000199 magnetization 0.0000000
augmentation part 3.0084743 magnetization 0.0001428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1665.93946707
-exchange EXHF = 212.73367850
-V(xc)+E(xc) XCENC = 134.42363742
PAW double counting = 7276.29725745 -7214.22570845
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -601.96143842
atomic energy EATOM = 6169.49445290
---------------------------------------------------
free energy TOTEN = -41.11528298 eV
energy without entropy = -41.11528298 energy(sigma->0) = -41.11528298
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1445236E+00 (-0.1164223E+00)
number of electron 84.0000199 magnetization 0.0000000
augmentation part 3.0509842 magnetization 0.0001448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1671.03635706
-exchange EXHF = 212.93068797
-V(xc)+E(xc) XCENC = 134.64625312
PAW double counting = 7553.31416746 -7490.81927712
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -597.85203853
atomic energy EATOM = 6169.49445290
---------------------------------------------------
free energy TOTEN = -41.25980659 eV
energy without entropy = -41.25980659 energy(sigma->0) = -41.25980659
exchange ACFDT corr. = -0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.8028254E-01 (-0.4745803E-01)
number of electron 84.0000199 magnetization 0.0000000
augmentation part 3.0685109 magnetization 0.0001603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1669.44217887
-exchange EXHF = 213.01196450
-V(xc)+E(xc) XCENC = 134.71903094
PAW double counting = 7937.00227730 -7873.93214581
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -600.25579478
atomic energy EATOM = 6169.49445290
---------------------------------------------------
free energy TOTEN = -41.34008913 eV
energy without entropy = -41.34008913 energy(sigma->0) = -41.34008913
exchange ACFDT corr. = -0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3354097E-01 (-0.1944093E-01)
number of electron 84.0000199 magnetization 0.0000000
augmentation part 3.0863677 magnetization 0.0001827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1669.62496436
-exchange EXHF = 213.11715697
-V(xc)+E(xc) XCENC = 134.83224771
PAW double counting = 8234.91902589 -8171.57113140
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -600.60272250
atomic energy EATOM = 6169.49445290
---------------------------------------------------
free energy TOTEN = -41.37363010 eV
energy without entropy = -41.37363010 energy(sigma->0) = -41.37363010
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1409046E-01 (-0.9355629E-02)
number of electron 84.0000198 magnetization 0.0000000
augmentation part 3.0938133 magnetization 0.0001710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1670.92796897
-exchange EXHF = 213.20660777
-V(xc)+E(xc) XCENC = 134.93305149
PAW double counting = 8407.72721818 -8344.28989988
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -599.59348673
atomic energy EATOM = 6169.49445290
---------------------------------------------------
free energy TOTEN = -41.38772056 eV
energy without entropy = -41.38772056 energy(sigma->0) = -41.38772056
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.7019730E-02 (-0.4074446E-02)
number of electron 84.0000198 magnetization 0.0000000
augmentation part 3.0974559 magnetization 0.0001289
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1671.28106513
-exchange EXHF = 213.24670163
-V(xc)+E(xc) XCENC = 134.96771212
PAW double counting = 8489.04959043 -8425.56235438
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -599.37208255
atomic energy EATOM = 6169.49445290
---------------------------------------------------
free energy TOTEN = -41.39474029 eV
energy without entropy = -41.39474029 energy(sigma->0) = -41.39474029
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3176043E-02 (-0.2055844E-02)
number of electron 84.0000198 magnetization 0.0000000
augmentation part 3.1001121 magnetization 0.0000816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1671.43219335
-exchange EXHF = 213.27144332
-V(xc)+E(xc) XCENC = 134.97860002
PAW double counting = 8519.90326838 -8456.39163863
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -599.28415367
atomic energy EATOM = 6169.49445290
---------------------------------------------------
free energy TOTEN = -41.39791634 eV
energy without entropy = -41.39791634 energy(sigma->0) = -41.39791634
exchange ACFDT corr. = -0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1585049E-02 (-0.9128157E-03)
number of electron 84.0000198 magnetization 0.0000000
augmentation part 3.1012470 magnetization 0.0000657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1671.63185485
-exchange EXHF = 213.29373473
-V(xc)+E(xc) XCENC = 134.98612379
PAW double counting = 8531.58212431 -8468.05491582
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -599.13147113
atomic energy EATOM = 6169.49445290
---------------------------------------------------
free energy TOTEN = -41.39950138 eV
energy without entropy = -41.39950138 energy(sigma->0) = -41.39950138
exchange ACFDT corr. = -0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.7256367E-03 (-0.4276148E-03)
number of electron 84.0000198 magnetization 0.0000000
augmentation part 3.1030075 magnetization 0.0000647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1671.66727674
-exchange EXHF = 213.30780106
-V(xc)+E(xc) XCENC = 134.98645521
PAW double counting = 8540.74789658 -8477.19873425
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -599.13312646
atomic energy EATOM = 6169.49445290
---------------------------------------------------
free energy TOTEN = -41.40022702 eV
energy without entropy = -41.40022702 energy(sigma->0) = -41.40022702
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3358707E-03 (-0.1950219E-03)
number of electron 84.0000198 magnetization 0.0000000
augmentation part 3.1044706 magnetization 0.0000540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1671.73471288
-exchange EXHF = 213.31714019
-V(xc)+E(xc) XCENC = 134.98665925
PAW double counting = 8549.64912057 -8486.08332590
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -599.09220171
atomic energy EATOM = 6169.49445290
---------------------------------------------------
free energy TOTEN = -41.40056289 eV
energy without entropy = -41.40056289 energy(sigma->0) = -41.40056289
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1545627E-03 (-0.8840031E-04)
number of electron 84.0000198 magnetization 0.0000000
augmentation part 3.1048582 magnetization 0.0000391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1671.80880926
-exchange EXHF = 213.32366436
-V(xc)+E(xc) XCENC = 134.98808271
PAW double counting = 8556.84591107 -8493.27047526
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -599.03584865
atomic energy EATOM = 6169.49445290
---------------------------------------------------
free energy TOTEN = -41.40071745 eV
energy without entropy = -41.40071745 energy(sigma->0) = -41.40071745
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6942351E-04 (-0.3947535E-04)
number of electron 84.0000198 magnetization 0.0000000
augmentation part 3.1054476 magnetization 0.0000310
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1671.80224587
-exchange EXHF = 213.32680746
-V(xc)+E(xc) XCENC = 134.98794496
PAW double counting = 8562.01949284 -8498.43602557
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -599.05351830
atomic energy EATOM = 6169.49445290
---------------------------------------------------
free energy TOTEN = -41.40078688 eV
energy without entropy = -41.40078688 energy(sigma->0) = -41.40078688
exchange ACFDT corr. = -0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3174570E-04 (-0.1808737E-04)
number of electron 84.0000198 magnetization 0.0000000
augmentation part 3.1059208 magnetization 0.0000246
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1671.82421975
-exchange EXHF = 213.32929339
-V(xc)+E(xc) XCENC = 134.98858128
PAW double counting = 8564.58372766 -8500.99597136
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -599.03898742
atomic energy EATOM = 6169.49445290
---------------------------------------------------
free energy TOTEN = -41.40081862 eV
energy without entropy = -41.40081862 energy(sigma->0) = -41.40081862
exchange ACFDT corr. = -0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1464703E-04 (-0.8446464E-05)
number of electron 84.0000198 magnetization 0.0000000
augmentation part 3.1060538 magnetization 0.0000179
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1671.84423482
-exchange EXHF = 213.33087531
-V(xc)+E(xc) XCENC = 134.98920418
PAW double counting = 8565.32620789 -8501.73619049
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -599.02345293
atomic energy EATOM = 6169.49445290
---------------------------------------------------
free energy TOTEN = -41.40083327 eV
energy without entropy = -41.40083327 energy(sigma->0) = -41.40083327
exchange ACFDT corr. = -0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6709780E-05 (-0.3902040E-05)
number of electron 84.0000198 magnetization 0.0000000
augmentation part 3.1061951 magnetization 0.0000134
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1671.84121576
-exchange EXHF = 213.33218791
-V(xc)+E(xc) XCENC = 134.98933047
PAW double counting = 8565.31319651 -8501.72123726
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -599.02925849
atomic energy EATOM = 6169.49445290
---------------------------------------------------
free energy TOTEN = -41.40083998 eV
energy without entropy = -41.40083998 energy(sigma->0) = -41.40083998
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
average scaling for gradient 1.0867
average (electrostatic) potential at core
the test charge radii are 1.1312 1.0774 1.1249 0.9406
(the norm of the test charge is 1.0000)
1 -44.4404 2 -44.4404 3 -92.6252 4 -68.4598 5 -88.6718
6 -88.6718 7 -88.6718 8 -88.6718 9 -88.6718 10 -88.6718
E-fermi : 0.4217 XC(G=0): -6.7067 alpha+bet : -8.7441
Fermi energy: 0.4216567241
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.8631 1.00000
2 -20.8408 1.00000
3 -15.8535 1.00000
4 -15.8535 1.00000
5 -15.5837 1.00000
6 -15.0335 1.00000
7 -15.0335 1.00000
8 -15.0335 1.00000
9 -14.9482 1.00000
10 -14.9482 1.00000
11 -14.9482 1.00000
12 -14.0013 1.00000
13 -14.0013 1.00000
14 -6.9164 1.00000
15 -6.9164 1.00000
16 -6.9162 1.00000
17 -6.7679 1.00000
18 -6.7679 1.00000
19 -6.7677 1.00000
20 -6.1700 1.00000
21 -3.6223 1.00000
22 -3.6223 1.00000
23 -3.6222 1.00000
24 -3.4221 1.00000
25 -3.4221 1.00000
26 -2.9268 1.00000
27 -2.9267 1.00000
28 -2.9267 1.00000
29 -1.6418 1.00000
30 -1.6418 1.00000
31 -1.6415 1.00000
32 -1.6301 1.00000
33 -1.6300 1.00000
34 -1.6300 1.00000
35 -1.2850 1.00000
36 -1.2845 1.00000
37 -1.2845 1.00000
38 -0.9825 1.00000
39 -0.9825 1.00000
40 -0.9822 1.00000
41 0.0939 1.00000
42 0.0939 1.00000
43 3.1086 0.00000
44 7.2961 0.00000
45 7.3451 0.00000
46 7.3452 0.00000
47 7.3452 0.00000
48 7.6318 0.00000
49 7.6318 0.00000
50 8.9192 0.00000
51 8.9192 0.00000
52 8.9193 0.00000
53 9.0564 0.00000
54 10.0591 0.00000
55 10.1500 0.00000
56 10.1501 0.00000
57 10.2587 0.00000
58 10.9213 0.00000
59 11.2136 0.00000
60 12.8881 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -20.8563 1.00000
2 -20.8453 1.00000
3 -15.8640 1.00000
4 -15.8640 1.00000
5 -15.5075 1.00000
6 -15.1511 1.00000
7 -15.0065 1.00000
8 -15.0065 1.00000
9 -14.9481 1.00000
10 -14.9481 1.00000
11 -14.9480 1.00000
12 -14.0251 1.00000
13 -14.0251 1.00000
14 -6.8379 1.00000
15 -6.8377 1.00000
16 -6.7597 1.00000
17 -6.7595 1.00000
18 -6.7381 1.00000
19 -6.6652 1.00000
20 -5.8019 1.00000
21 -4.1347 1.00000
22 -4.0404 1.00000
23 -4.0403 1.00000
24 -2.9751 1.00000
25 -2.8773 1.00000
26 -2.8773 1.00000
27 -2.5804 1.00000
28 -2.5804 1.00000
29 -2.2409 1.00000
30 -2.0553 1.00000
31 -2.0551 1.00000
32 -1.5279 1.00000
33 -1.5031 1.00000
34 -1.4646 1.00000
35 -1.4644 1.00000
36 -1.4104 1.00000
37 -1.4102 1.00000
38 -1.1752 1.00000
39 -1.1748 1.00000
40 -1.1485 1.00000
41 -0.3884 1.00000
42 -0.3882 1.00000
43 4.2764 0.00000
44 6.7487 0.00000
45 8.1292 0.00000
46 8.3080 0.00000
47 8.3082 0.00000
48 8.4379 0.00000
49 8.4381 0.00000
50 8.9103 0.00000
51 9.4907 0.00000
52 9.4912 0.00000
53 9.6596 0.00000
54 10.0208 0.00000
55 10.0472 0.00000
56 10.0563 0.00000
57 10.8317 0.00000
58 10.9282 0.00000
59 11.4951 0.00000
60 12.3919 0.00000
k-point 3 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -20.8558 1.00000
2 -20.8449 1.00000
3 -15.9003 1.00000
4 -15.8519 1.00000
5 -15.4883 1.00000
6 -15.0491 1.00000
7 -15.0437 1.00000
8 -15.0437 1.00000
9 -14.9481 1.00000
10 -14.9481 1.00000
11 -14.9480 1.00000
12 -14.0964 1.00000
13 -13.9987 1.00000
14 -6.8102 1.00000
15 -6.8100 1.00000
16 -6.7115 1.00000
17 -6.7111 1.00000
18 -6.7110 1.00000
19 -6.6888 1.00000
20 -5.8495 1.00000
21 -4.0407 1.00000
22 -3.5907 1.00000
23 -3.5905 1.00000
24 -3.4258 1.00000
25 -3.1668 1.00000
26 -2.8116 1.00000
27 -2.8116 1.00000
28 -2.5502 1.00000
29 -2.1026 1.00000
30 -2.0278 1.00000
31 -2.0276 1.00000
32 -1.7859 1.00000
33 -1.7650 1.00000
34 -1.5934 1.00000
35 -1.5931 1.00000
36 -1.4759 1.00000
37 -1.4757 1.00000
38 -1.2678 1.00000
39 -1.1234 1.00000
40 -1.1233 1.00000
41 -0.9980 1.00000
42 0.0912 1.00000
43 4.7930 0.00000
44 7.9221 0.00000
45 8.2726 0.00000
46 8.2727 0.00000
47 8.2787 0.00000
48 8.5320 0.00000
49 8.8050 0.00000
50 9.2493 0.00000
51 9.2973 0.00000
52 9.8702 0.00000
53 9.8814 0.00000
54 9.9722 0.00000
55 10.0653 0.00000
56 10.3971 0.00000
57 10.4561 0.00000
58 10.6336 0.00000
59 11.4572 0.00000
60 11.8937 0.00000
k-point 4 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -20.8499 1.00000
2 -20.8499 1.00000
3 -15.8955 1.00000
4 -15.8632 1.00000
5 -15.4551 1.00000
6 -15.1170 1.00000
7 -15.0400 1.00000
8 -15.0116 1.00000
9 -14.9481 1.00000
10 -14.9480 1.00000
11 -14.9480 1.00000
12 -14.0842 1.00000
13 -14.0235 1.00000
14 -6.7664 1.00000
15 -6.7486 1.00000
16 -6.7231 1.00000
17 -6.7086 1.00000
18 -6.6750 1.00000
19 -6.6652 1.00000
20 -5.7040 1.00000
21 -4.1223 1.00000
22 -4.0368 1.00000
23 -3.4792 1.00000
24 -3.0723 1.00000
25 -3.0209 1.00000
26 -2.8957 1.00000
27 -2.8212 1.00000
28 -2.5075 1.00000
29 -2.2304 1.00000
30 -2.2130 1.00000
31 -2.0995 1.00000
32 -1.8863 1.00000
33 -1.8475 1.00000
34 -1.6296 1.00000
35 -1.5444 1.00000
36 -1.5386 1.00000
37 -1.4415 1.00000
38 -1.1979 1.00000
39 -1.1509 1.00000
40 -1.1221 1.00000
41 -0.8563 1.00000
42 -0.3581 1.00000
43 5.4299 0.00000
44 6.9163 0.00000
45 8.7640 0.00000
46 8.9530 0.00000
47 9.1522 0.00000
48 9.2658 0.00000
49 9.3700 0.00000
50 9.5249 0.00000
51 9.6308 0.00000
52 9.7099 0.00000
53 9.9433 0.00000
54 10.0384 0.00000
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spin component 2
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band No. band energies occupation
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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 211.77747 211.77747 211.77747
Ewald -1521.24114 -1521.24114 -1521.24114 0.00000 -0.00000 -0.00000
Hartree 557.28150 557.28150 557.28151 -0.00076 -0.00116 -0.00057
E(xc) -264.88948 -264.88948 -264.88948 -0.00021 -0.00018 -0.00023
Local -716.28144 -716.28146 -716.28150 0.02359 0.02684 0.02204
n-local 661.61021 661.61030 658.75851 1.32371 -0.56915 0.57111
augment 91.48491 91.48490 91.48491 -0.00127 -0.00121 -0.00129
Kinetic 1184.97309 1184.97323 1176.30155 4.45042 -1.84086 1.86159
Fock -202.05960 -202.05951 -202.00739 0.11148 -0.04536 0.04781
-------------------------------------------------------------------------------------
Total -1.1680668 -1.1680668 -1.1680668 0.0000000 0.0000000 0.0000000
in kB -6.4772449 -6.4772449 -6.4772449 0.0000000 0.0000000 0.0000000
external PRESSURE = -6.4772449 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 262.47
volume of cell : 288.93
direct lattice vectors reciprocal lattice vectors
0.000000000 5.247099710 5.247099710 -0.095290737 0.095290737 0.095290737
5.247099710 0.000000000 5.247099710 0.095290737 -0.095290737 0.095290737
5.247099710 5.247099710 0.000000000 0.095290737 0.095290737 -0.095290737
length of vectors
7.420519573 7.420519573 7.420519573 0.165048398 0.165048398 0.165048398
FORCES acting on ions:
Electron-Ion Ewald-Force Non-Local-Force
-----------------------------------------------------------------------------------------------
-.234E-03 -.869E-04 -.131E-03 -.132E-13 -.933E-14 -.229E-13 -.103E-17 -.542E-19 -.576E-18
0.234E-03 0.804E-04 0.132E-03 0.140E-13 0.933E-14 0.235E-13 0.651E-18 0.488E-18 0.989E-18
0.619E-06 0.241E-05 0.179E-05 0.111E-15 0.000E+00 0.580E-13 0.212E-21 -.212E-21 0.318E-21
0.181E-05 0.156E-05 0.785E-06 0.137E-13 -.142E-13 0.598E-20 0.145E-23 -.879E-22 0.364E-22
-.614E+02 -.508E-02 -.466E-02 0.624E+02 0.000E+00 -.518E-15 -.104E+01 0.347E-17 -.694E-17
0.614E+02 0.509E-02 0.466E-02 -.624E+02 0.000E+00 0.206E-15 0.104E+01 0.173E-17 0.694E-17
-.468E-02 -.610E-02 -.614E+02 -.116E-13 0.178E-14 0.624E+02 0.520E-17 0.000E+00 -.104E+01
0.469E-02 0.611E-02 0.614E+02 0.709E-14 0.888E-15 -.624E+02 0.173E-17 0.347E-17 0.104E+01
-.514E-02 -.614E+02 -.612E-02 -.119E-14 0.624E+02 -.348E-14 -.173E-17 -.104E+01 0.347E-17
0.515E-02 0.614E+02 0.612E-02 0.564E-14 -.624E+02 0.310E-14 0.173E-17 0.104E+01 -.867E-17
-----------------------------------------------------------------------------------------------
0.854E-05 -.113E-05 0.504E-05 -.733E-16 0.000E+00 -.748E-14 0.694E-17 -.222E-15 -.520E-17
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.62355 2.62355 2.62355 -0.000000 -0.000000 -0.000000
7.87065 7.87065 7.87065 0.000000 -0.000000 -0.000000
0.00000 0.00000 0.00000 0.000000 -0.000000 -0.000000
5.24710 5.24710 5.24710 0.000000 -0.000000 -0.000000
2.54514 5.24710 5.24710 -0.276580 -0.000000 -0.000000
7.94906 5.24710 5.24710 0.276580 -0.000000 0.000000
5.24710 5.24710 2.54514 0.000000 -0.000000 -0.276580
5.24710 5.24710 7.94906 0.000000 -0.000000 0.276580
5.24710 2.54514 5.24710 0.000000 -0.276580 0.000000
5.24710 7.94906 5.24710 0.000000 0.276580 -0.000000
-----------------------------------------------------------------------------------
total drift: 0.000009 -0.000001 0.000005
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -41.4008399803 eV
energy without entropy= -41.4008399803 energy(sigma->0) = -41.40083998
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
writing wavefunctions
volume of typ 1: 37.6 %
volume of typ 2: 4.3 %
volume of typ 3: 3.5 %
volume of typ 4: 8.4 %
total charge
# of ion s p d tot
------------------------------------------
1 1.982 5.843 0.196 8.022
2 1.982 5.843 0.196 8.022
3 0.561 0.515 9.940 11.017
4 0.126 0.107 9.157 9.390
5 1.318 2.854 0.007 4.179
6 1.318 2.854 0.007 4.179
7 1.319 2.833 0.007 4.158
8 1.319 2.833 0.007 4.158
9 1.318 2.854 0.007 4.179
10 1.318 2.854 0.007 4.179
--------------------------------------------------
tot 12.56 29.39 19.53 61.48
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 45685. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 1232. kBytes
fftplans : 426. kBytes
grid : 720. kBytes
one-center: 62. kBytes
HF : 129. kBytes
nonlr-proj: 2237. kBytes
wavefun : 1221. kBytes
fock_wrk : 9658. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 536.507
User time (sec): 533.947
System time (sec): 2.560
Elapsed time (sec): 545.558
Maximum memory used (kb): 128984.
Average memory used (kb): N/A
Minor page faults: 16243
Major page faults: 48
Voluntary context switches: 158486