vasp.6.3.1 04May22 (build Jun 24 2022 14:24:36) complex
MD_VERSION_INFO: Compiled 2022-06-24T12:52:24-UTC in mrdevlin:/home/medea/data/
build/vasp6.3.1/17134/x86_64/src/src/build/std from svn 17134
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2023.01.02 00:01:57
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 = No title
LORBIT = 10
PREC = Normal
ENCUT = 262.472
IBRION = -1
NSW = 0
ISIF = 0
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NWRITE = 1
NELM = 60
ALGO = Damped
TIME = 0.4
NKREDX = 1
NKREDY = 1
NKREDZ = 1
ISPIN = 2
INIWAV = 1
ISTART = 1
ICHARG = 1
LWAVE = .TRUE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 2.35 1.44 1.34 0.99
NPAR = 60
POTCAR: PAW_PBE Cs_sv 08Apr2002
POTCAR: PAW_PBE In_d 06Sep2000
POTCAR: PAW_PBE Ag 02Apr2005
POTCAR: PAW_PBE Cl 06Sep2000
-----------------------------------------------------------------------------
| |
| 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: No title
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: Explicit k-points
Read explicit list of k-points.
Found 43 k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 0.037037
0.333333 0.000000 0.000000 0.296296
0.333333 0.333333 0.000000 0.222222
-0.333333 0.333333 0.000000 0.444444
0.500000 0.250000 0.750000 0.000000
0.500000 0.281250 0.718750 0.000000
0.500000 0.312500 0.687500 0.000000
0.500000 0.343750 0.656250 0.000000
0.500000 0.375000 0.625000 0.000000
0.500000 0.406250 0.593750 0.000000
0.500000 0.437500 0.562500 0.000000
0.500000 0.468750 0.531250 0.000000
0.500000 0.500000 0.500000 0.000000
0.450000 0.450000 0.450000 0.000000
0.400000 0.400000 0.400000 0.000000
0.350000 0.350000 0.350000 0.000000
0.300000 0.300000 0.300000 0.000000
0.250000 0.250000 0.250000 0.000000
0.200000 0.200000 0.200000 0.000000
0.150000 0.150000 0.150000 0.000000
0.100000 0.100000 0.100000 0.000000
0.050000 0.050000 0.050000 0.000000
0.000000 0.000000 0.000000 0.000000
0.045455 0.000000 0.045455 0.000000
0.090909 0.000000 0.090909 0.000000
0.136364 0.000000 0.136364 0.000000
0.181818 0.000000 0.181818 0.000000
0.227273 0.000000 0.227273 0.000000
0.272727 0.000000 0.272727 0.000000
0.318182 0.000000 0.318182 0.000000
0.363636 0.000000 0.363636 0.000000
0.409091 0.000000 0.409091 0.000000
0.454545 0.000000 0.454545 0.000000
0.500000 0.000000 0.500000 0.000000
0.500000 0.050000 0.550000 0.000000
0.500000 0.100000 0.600000 0.000000
0.500000 0.150000 0.650000 0.000000
0.500000 0.200000 0.700000 0.000000
0.500000 0.250000 0.750000 0.000000
0.468750 0.281250 0.750000 0.000000
0.437500 0.312500 0.750000 0.000000
0.406250 0.343750 0.750000 0.000000
0.375000 0.375000 0.750000 0.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 0.037037
-0.031764 0.031764 0.031764 0.296296
0.000000 0.000000 0.063527 0.222222
0.063527 -0.063527 0.000000 0.444444
0.047645 0.095291 0.000000 0.000000
0.047645 0.089335 0.005956 0.000000
0.047645 0.083379 0.011911 0.000000
0.047645 0.077424 0.017867 0.000000
0.047645 0.071468 0.023823 0.000000
0.047645 0.065512 0.029778 0.000000
0.047645 0.059557 0.035734 0.000000
0.047645 0.053601 0.041690 0.000000
0.047645 0.047645 0.047645 0.000000
0.042881 0.042881 0.042881 0.000000
0.038116 0.038116 0.038116 0.000000
0.033352 0.033352 0.033352 0.000000
0.028587 0.028587 0.028587 0.000000
0.023823 0.023823 0.023823 0.000000
0.019058 0.019058 0.019058 0.000000
0.014294 0.014294 0.014294 0.000000
0.009529 0.009529 0.009529 0.000000
0.004765 0.004765 0.004765 0.000000
0.000000 0.000000 0.000000 0.000000
0.000000 0.008663 0.000000 0.000000
0.000000 0.017326 0.000000 0.000000
0.000000 0.025988 0.000000 0.000000
0.000000 0.034651 0.000000 0.000000
0.000000 0.043314 0.000000 0.000000
0.000000 0.051977 0.000000 0.000000
0.000000 0.060640 0.000000 0.000000
0.000000 0.069302 0.000000 0.000000
0.000000 0.077965 0.000000 0.000000
0.000000 0.086628 0.000000 0.000000
0.000000 0.095291 0.000000 0.000000
0.009529 0.095291 -0.000000 0.000000
0.019058 0.095291 0.000000 0.000000
0.028587 0.095291 -0.000000 0.000000
0.038116 0.095291 0.000000 0.000000
0.047645 0.095291 0.000000 0.000000
0.053601 0.089335 0.000000 0.000000
0.059557 0.083379 0.000000 0.000000
0.065512 0.077424 0.000000 0.000000
0.071468 0.071468 0.000000 0.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 43 k-points in BZ NKDIM = 43 number of bands NBANDS= 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 = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 1 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 262.5 eV 19.29 Ry 4.39 a.u. 9.80 9.80 9.80*2*pi/ulx,y,z
ENINI = 262.5 initial cutoff
ENAUG = 449.7 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= 0 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = 0.1E-03 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 0 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.126E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 132.90114.82107.87 35.45
Ionic Valenz
ZVAL = 9.00 13.00 11.00 7.00
Atomic Wigner-Seitz radii
RWIGS = 2.35 1.44 1.34 0.99
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 84.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 53 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.42E-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 = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 10 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
Conjugate gradient for all bands (Freysoldt, et al. PRB 79, 241103 (2009))
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 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)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 262.47
volume of cell : 288.93
direct lattice vectors reciprocal lattice vectors
0.000000000 5.247099710 5.247099710 -0.095290737 0.095290737 0.095290737
5.247099710 0.000000000 5.247099710 0.095290737 -0.095290737 0.095290737
5.247099710 5.247099710 0.000000000 0.095290737 0.095290737 -0.095290737
length of vectors
7.420519573 7.420519573 7.420519573 0.165048398 0.165048398 0.165048398
k-points in units of 2pi/SCALE and weight: Explicit k-points
0.00000000 0.00000000 0.00000000 0.037
-0.03176358 0.03176358 0.03176358 0.296
0.00000000 0.00000000 0.06352715 0.222
0.06352715 -0.06352715 0.00000000 0.444
0.04764537 0.09529074 0.00000000 0.000
0.04764537 0.08933507 0.00595567 0.000
0.04764537 0.08337940 0.01191134 0.000
0.04764537 0.07742372 0.01786701 0.000
0.04764537 0.07146805 0.02382268 0.000
0.04764537 0.06551238 0.02977836 0.000
0.04764537 0.05955671 0.03573403 0.000
0.04764537 0.05360104 0.04168970 0.000
0.04764537 0.04764537 0.04764537 0.000
0.04288083 0.04288083 0.04288083 0.000
0.03811629 0.03811629 0.03811629 0.000
0.03335176 0.03335176 0.03335176 0.000
0.02858722 0.02858722 0.02858722 0.000
0.02382268 0.02382268 0.02382268 0.000
0.01905815 0.01905815 0.01905815 0.000
0.01429361 0.01429361 0.01429361 0.000
0.00952907 0.00952907 0.00952907 0.000
0.00476454 0.00476454 0.00476454 0.000
0.00000000 0.00000000 0.00000000 0.000
0.00000000 0.00866279 0.00000000 0.000
0.00000000 0.01732559 0.00000000 0.000
0.00000000 0.02598838 0.00000000 0.000
0.00000000 0.03465118 0.00000000 0.000
0.00000000 0.04331397 0.00000000 0.000
0.00000000 0.05197677 0.00000000 0.000
0.00000000 0.06063956 0.00000000 0.000
0.00000000 0.06930236 0.00000000 0.000
0.00000000 0.07796515 0.00000000 0.000
0.00000000 0.08662795 0.00000000 0.000
0.00000000 0.09529074 0.00000000 0.000
0.00952907 0.09529074 -0.00000000 0.000
0.01905815 0.09529074 0.00000000 0.000
0.02858722 0.09529074 -0.00000000 0.000
0.03811629 0.09529074 0.00000000 0.000
0.04764537 0.09529074 0.00000000 0.000
0.05360104 0.08933507 0.00000000 0.000
0.05955671 0.08337940 0.00000000 0.000
0.06551238 0.07742372 0.00000000 0.000
0.07146805 0.07146805 0.00000000 0.000
k-points in reciprocal lattice and weights: Explicit k-points
0.00000000 0.00000000 0.00000000 0.037
0.33333330 0.00000000 0.00000000 0.296
0.33333330 0.33333330 0.00000000 0.222
-0.33333330 0.33333330 0.00000000 0.444
0.50000000 0.25000000 0.75000000 0.000
0.50000000 0.28125000 0.71875000 0.000
0.50000000 0.31250000 0.68750000 0.000
0.50000000 0.34375000 0.65625000 0.000
0.50000000 0.37500000 0.62500000 0.000
0.50000000 0.40625000 0.59375000 0.000
0.50000000 0.43750000 0.56250000 0.000
0.50000000 0.46875000 0.53125000 0.000
0.50000000 0.50000000 0.50000000 0.000
0.45000000 0.45000000 0.45000000 0.000
0.40000000 0.40000000 0.40000000 0.000
0.35000000 0.35000000 0.35000000 0.000
0.30000000 0.30000000 0.30000000 0.000
0.25000000 0.25000000 0.25000000 0.000
0.20000000 0.20000000 0.20000000 0.000
0.15000000 0.15000000 0.15000000 0.000
0.10000000 0.10000000 0.10000000 0.000
0.05000000 0.05000000 0.05000000 0.000
0.00000000 0.00000000 0.00000000 0.000
0.04545450 0.00000000 0.04545450 0.000
0.09090910 0.00000000 0.09090910 0.000
0.13636360 0.00000000 0.13636360 0.000
0.18181820 0.00000000 0.18181820 0.000
0.22727270 0.00000000 0.22727270 0.000
0.27272730 0.00000000 0.27272730 0.000
0.31818180 0.00000000 0.31818180 0.000
0.36363640 0.00000000 0.36363640 0.000
0.40909090 0.00000000 0.40909090 0.000
0.45454550 0.00000000 0.45454550 0.000
0.50000000 0.00000000 0.50000000 0.000
0.50000000 0.05000000 0.55000000 0.000
0.50000000 0.10000000 0.60000000 0.000
0.50000000 0.15000000 0.65000000 0.000
0.50000000 0.20000000 0.70000000 0.000
0.50000000 0.25000000 0.75000000 0.000
0.46875000 0.28125000 0.75000000 0.000
0.43750000 0.31250000 0.75000000 0.000
0.40625000 0.34375000 0.75000000 0.000
0.37500000 0.37500000 0.75000000 0.000
position of ions in fractional coordinates (direct lattice)
0.25000000 0.25000000 0.25000000
0.75000000 0.75000000 0.75000000
0.00000000 0.00000000 0.00000000
0.50000000 0.50000000 0.50000000
0.75747178 0.24252822 0.24252822
0.24252822 0.75747178 0.75747178
0.24252822 0.24252822 0.75747178
0.75747178 0.75747178 0.24252822
0.24252822 0.75747178 0.24252822
0.75747178 0.24252822 0.75747178
position of ions in cartesian coordinates (Angst):
2.62354985 2.62354985 2.62354985
7.87064956 7.87064956 7.87064956
0.00000000 0.00000000 0.00000000
5.24709971 5.24709971 5.24709971
2.54513951 5.24709971 5.24709971
7.94905991 5.24709971 5.24709971
5.24709971 5.24709971 2.54513951
5.24709971 5.24709971 7.94905991
5.24709971 2.54513951 5.24709971
5.24709971 7.94905991 5.24709971
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 2741
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 2788
k-point 3 : 0.3333 0.3333 0.0000 plane waves: 2798
k-point 4 : -0.3333 0.3333 0.0000 plane waves: 2774
k-point 5 : 0.5000 0.2500 0.7500 plane waves: 2780
k-point 6 : 0.5000 0.2812 0.7188 plane waves: 2780
k-point 7 : 0.5000 0.3125 0.6875 plane waves: 2788
k-point 8 : 0.5000 0.3438 0.6562 plane waves: 2778
k-point 9 : 0.5000 0.3750 0.6250 plane waves: 2784
k-point 10 : 0.5000 0.4062 0.5938 plane waves: 2794
k-point 11 : 0.5000 0.4375 0.5625 plane waves: 2796
k-point 12 : 0.5000 0.4688 0.5312 plane waves: 2798
k-point 13 : 0.5000 0.5000 0.5000 plane waves: 2788
k-point 14 : 0.4500 0.4500 0.4500 plane waves: 2800
k-point 15 : 0.4000 0.4000 0.4000 plane waves: 2803
k-point 16 : 0.3500 0.3500 0.3500 plane waves: 2803
k-point 17 : 0.3000 0.3000 0.3000 plane waves: 2800
k-point 18 : 0.2500 0.2500 0.2500 plane waves: 2782
k-point 19 : 0.2000 0.2000 0.2000 plane waves: 2788
k-point 20 : 0.1500 0.1500 0.1500 plane waves: 2770
k-point 21 : 0.1000 0.1000 0.1000 plane waves: 2761
k-point 22 : 0.0500 0.0500 0.0500 plane waves: 2737
k-point 23 : 0.0000 0.0000 0.0000 plane waves: 2741
k-point 24 : 0.0455 0.0000 0.0455 plane waves: 2737
k-point 25 : 0.0909 0.0000 0.0909 plane waves: 2762
k-point 26 : 0.1364 0.0000 0.1364 plane waves: 2766
k-point 27 : 0.1818 0.0000 0.1818 plane waves: 2778
k-point 28 : 0.2273 0.0000 0.2273 plane waves: 2802
k-point 29 : 0.2727 0.0000 0.2727 plane waves: 2810
k-point 30 : 0.3182 0.0000 0.3182 plane waves: 2810
k-point 31 : 0.3636 0.0000 0.3636 plane waves: 2810
k-point 32 : 0.4091 0.0000 0.4091 plane waves: 2790
k-point 33 : 0.4545 0.0000 0.4545 plane waves: 2798
k-point 34 : 0.5000 0.0000 0.5000 plane waves: 2778
k-point 35 : 0.5000 0.0500 0.5500 plane waves: 2794
k-point 36 : 0.5000 0.1000 0.6000 plane waves: 2794
k-point 37 : 0.5000 0.1500 0.6500 plane waves: 2786
k-point 38 : 0.5000 0.2000 0.7000 plane waves: 2782
k-point 39 : 0.5000 0.2500 0.7500 plane waves: 2780
k-point 40 : 0.4688 0.2812 0.7500 plane waves: 2779
k-point 41 : 0.4375 0.3125 0.7500 plane waves: 2796
k-point 42 : 0.4062 0.3438 0.7500 plane waves: 2806
k-point 43 : 0.3750 0.3750 0.7500 plane waves: 2810
maximum and minimum number of plane-waves per node : 489 439
maximum number of plane-waves: 2810
maximum index in each direction:
IXMAX= 10 IYMAX= 9 IZMAX= 9
IXMIN= -10 IYMIN= -10 IZMIN= -10
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 42 to avoid them
WARNING: aliasing errors must be expected set NGY to 40 to avoid them
WARNING: aliasing errors must be expected set NGZ to 40 to avoid them
parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 55164. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 11716. kBytes
fftplans : 282. kBytes
grid : 720. kBytes
one-center: 62. kBytes
wavefun : 12384. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 19 NGY = 19 NGZ = 19
(NGX = 60 NGY = 60 NGZ = 60)
gives a total of 6859 points
initial charge density was supplied:
number of electron 84.0000199 magnetization 0.0000000
charge density for first step will be calculated from the start-wavefunctions
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 271 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.268
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14410
total energy-change (2. order) : 0.7495926E+03 (-0.2403664E+04)
number of electron 84.0000199 magnetization 0.0000000
augmentation part 84.0000199 magnetization 0.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1665.93876408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.25030465
PAW double counting = 7225.08158510 -7154.97419016
entropy T*S EENTRO = -0.01446668
eigenvalues EBANDS = 338.72694047
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = 749.59255460 eV
energy without entropy = 749.60702128 energy(sigma->0) = 749.59737682
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 19050
total energy-change (2. order) :-0.6182658E+03 (-0.5744840E+03)
number of electron 84.0000199 magnetization 0.0000000
augmentation part 84.0000199 magnetization 0.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1665.93876408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.25030465
PAW double counting = 7225.08158510 -7154.97419016
entropy T*S EENTRO = 0.00412679
eigenvalues EBANDS = -279.55744414
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = 131.32676345 eV
energy without entropy = 131.32263666 energy(sigma->0) = 131.32538785
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17830
total energy-change (2. order) :-0.1356177E+03 (-0.1314223E+03)
number of electron 84.0000199 magnetization 0.0000000
augmentation part 84.0000199 magnetization 0.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1665.93876408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.25030465
PAW double counting = 7225.08158510 -7154.97419016
entropy T*S EENTRO = 0.00967644
eigenvalues EBANDS = -415.18066955
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = -4.29091231 eV
energy without entropy = -4.30058875 energy(sigma->0) = -4.29413779
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 19420
total energy-change (2. order) :-0.2518038E+02 (-0.2492120E+02)
number of electron 84.0000199 magnetization 0.0000000
augmentation part 84.0000199 magnetization 0.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1665.93876408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.25030465
PAW double counting = 7225.08158510 -7154.97419016
entropy T*S EENTRO = 0.00370584
eigenvalues EBANDS = -440.35508040
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = -29.47129375 eV
energy without entropy = -29.47499959 energy(sigma->0) = -29.47252903
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 19690
total energy-change (2. order) :-0.2087917E+01 (-0.2066743E+01)
number of electron 84.0000199 magnetization 0.0011388
augmentation part 2.8894233 magnetization 0.0019546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1665.93876408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.25030465
PAW double counting = 7225.08158510 -7154.97419016
entropy T*S EENTRO = 0.00360304
eigenvalues EBANDS = -442.44289478
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = -31.55921093 eV
energy without entropy = -31.56281398 energy(sigma->0) = -31.56041195
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.6191553E-02 (-0.2405205E+00)
number of electron 84.0000199 magnetization 0.0011657
augmentation part 2.8525454 magnetization 0.0012312
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1663.92892642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.02355608
PAW double counting = 7214.73850637 -7144.65926563
entropy T*S EENTRO = 0.00360780
eigenvalues EBANDS = -444.19163812
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = -31.55301938 eV
energy without entropy = -31.55662718 energy(sigma->0) = -31.55422198
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1698897E+00 (-0.9503590E-01)
number of electron 84.0000199 magnetization 0.0010913
augmentation part 2.8523291 magnetization 0.0004837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1664.92212308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.19318626
PAW double counting = 7209.36538411 -7139.23335331
entropy T*S EENTRO = 0.00360817
eigenvalues EBANDS = -443.59075612
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = -31.72290905 eV
energy without entropy = -31.72651723 energy(sigma->0) = -31.72411178
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5650847E-01 (-0.2201702E-01)
number of electron 84.0000199 magnetization 0.0009331
augmentation part 2.8637498 magnetization 0.0000531
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1666.38548412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.30324433
PAW double counting = 7209.66522991 -7139.55309309
entropy T*S EENTRO = 0.00360506
eigenvalues EBANDS = -442.27406802
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = -31.77941752 eV
energy without entropy = -31.78302259 energy(sigma->0) = -31.78061921
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1200215E-01 (-0.7969959E-02)
number of electron 84.0000199 magnetization 0.0007481
augmentation part 2.8663775 magnetization -0.0000397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1666.47710775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.28807633
PAW double counting = 7216.30015279 -7146.19428208
entropy T*S EENTRO = 0.00360268
eigenvalues EBANDS = -442.17300932
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = -31.79141968 eV
energy without entropy = -31.79502235 energy(sigma->0) = -31.79262057
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5073906E-02 (-0.4653376E-02)
number of electron 84.0000199 magnetization 0.0005729
augmentation part 2.8640752 magnetization 0.0000270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1665.90252652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.24470681
PAW double counting = 7221.83583842 -7151.71671262
entropy T*S EENTRO = 0.00360178
eigenvalues EBANDS = -442.72254763
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = -31.79649358 eV
energy without entropy = -31.80009536 energy(sigma->0) = -31.79769418
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3243058E-02 (-0.2108249E-02)
number of electron 84.0000199 magnetization 0.0004240
augmentation part 2.8622840 magnetization 0.0000933
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1665.73097741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.23630207
PAW double counting = 7223.32372679 -7153.20270278
entropy T*S EENTRO = 0.00360132
eigenvalues EBANDS = -442.89083239
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = -31.79973664 eV
energy without entropy = -31.80333796 energy(sigma->0) = -31.80093708
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1404710E-02 (-0.7455191E-03)
number of electron 84.0000199 magnetization 0.0003066
augmentation part 2.8621606 magnetization 0.0001121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1665.88248533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.24770668
PAW double counting = 7223.20900259 -7153.09494443
entropy T*S EENTRO = 0.00360081
eigenvalues EBANDS = -442.74516748
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = -31.80114135 eV
energy without entropy = -31.80474216 energy(sigma->0) = -31.80234162
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4906171E-03 (-0.2654722E-03)
number of electron 84.0000199 magnetization 0.0002182
augmentation part 2.8626935 magnetization 0.0001009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1666.00083777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.25456045
PAW double counting = 7223.50606339 -7153.39768631
entropy T*S EENTRO = 0.00360040
eigenvalues EBANDS = -442.62847783
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = -31.80163197 eV
energy without entropy = -31.80523236 energy(sigma->0) = -31.80283210
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1711328E-03 (-0.9828746E-04)
number of electron 84.0000199 magnetization 0.0001539
augmentation part 2.8629620 magnetization 0.0000796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1666.00216899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.25363408
PAW double counting = 7224.18953315 -7154.08364721
entropy T*S EENTRO = 0.00360020
eigenvalues EBANDS = -442.62389982
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = -31.80180310 eV
energy without entropy = -31.80540330 energy(sigma->0) = -31.80300317
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6336361E-04 (-0.4038526E-04)
number of electron 84.0000199 magnetization 0.0001078
augmentation part 2.8629113 magnetization 0.0000566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1665.95734140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.25078097
PAW double counting = 7224.78440680 -7154.67870482
entropy T*S EENTRO = 0.00360013
eigenvalues EBANDS = -442.66575350
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = -31.80186646 eV
energy without entropy = -31.80546659 energy(sigma->0) = -31.80306651
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2737553E-04 (-0.1840331E-04)
number of electron 84.0000199 magnetization 0.0000753
augmentation part 2.8628441 magnetization 0.0000372
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1665.93122752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.24960414
PAW double counting = 7225.17796597 -7155.07138729
entropy T*S EENTRO = 0.00360008
eigenvalues EBANDS = -442.69159456
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = -31.80189384 eV
energy without entropy = -31.80549392 energy(sigma->0) = -31.80309387
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1314905E-04 (-0.7298854E-05)
number of electron 84.0000199 magnetization 0.0000524
augmentation part 2.8628514 magnetization 0.0000247
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1665.93607067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.25003920
PAW double counting = 7225.45619846 -7155.34910008
entropy T*S EENTRO = 0.00360005
eigenvalues EBANDS = -442.68771928
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = -31.80190699 eV
energy without entropy = -31.80550704 energy(sigma->0) = -31.80310700
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5272747E-05 (-0.2677444E-05)
number of electron 84.0000199 magnetization 0.0000365
augmentation part 2.8628625 magnetization 0.0000180
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 211.77746808
Ewald energy TEWEN = -4563.71516339
-Hartree energ DENC = -1665.94969774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.25071724
PAW double counting = 7225.68573507 -7155.57885153
entropy T*S EENTRO = 0.00360004
eigenvalues EBANDS = -442.67456065
atomic energy EATOM = 6183.39884060
---------------------------------------------------
free energy TOTEN = -31.80191226 eV
energy without entropy = -31.80551230 energy(sigma->0) = -31.80311227
--------------------------------------------------------------------------------------------------------
average scaling for gradient 1.0023
average (electrostatic) potential at core
the test charge radii are 1.1312 1.0774 1.1249 0.9406
(the norm of the test charge is 1.0000)
1 -48.0324 2 -48.0324 3 -99.0118 4 -75.2980 5 -92.9464
6 -92.9464 7 -92.9464 8 -92.9464 9 -92.9464 10 -92.9464
E-fermi : 1.5720 XC(G=0): -8.5077 alpha+bet : -8.7441
Fermi energy: 1.5719685153
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.3078 1.00000
2 -18.2893 1.00000
3 -13.1205 1.00000
4 -13.1205 1.00000
5 -12.9651 1.00000
6 -12.4517 1.00000
7 -12.4517 1.00000
8 -12.4517 1.00000
9 -12.2087 1.00000
10 -12.2087 1.00000
11 -12.2087 1.00000
12 -11.4030 1.00000
13 -11.4030 1.00000
14 -5.3253 1.00000
15 -5.3253 1.00000
16 -5.3253 1.00000
17 -5.1942 1.00000
18 -5.1942 1.00000
19 -5.1942 1.00000
20 -4.5911 1.00000
21 -2.1495 1.00000
22 -2.1495 1.00000
23 -2.1494 1.00000
24 -1.7349 1.00000
25 -1.7349 1.00000
26 -1.2814 1.00000
27 -1.2813 1.00000
28 -1.2813 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
17.376 -4.554 0.000 0.000 0.000 -0.000 -0.000 -0.000
-4.554 1.198 -0.000 -0.000 -0.000 0.000 0.000 0.000
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0.000 -0.000 -0.000 -0.000 1.899 0.000 0.000 -2.241
-0.000 0.000 -2.241 0.000 0.000 2.583 -0.000 -0.000
-0.000 0.000 0.000 -2.241 0.000 -0.000 2.583 -0.000
-0.000 0.000 0.000 0.000 -2.241 -0.000 -0.000 2.583
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0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
pseudopotential strength for first ion, spin component: 2
17.376 -4.554 0.000 0.000 0.000 -0.000 -0.000 -0.000
-4.554 1.198 -0.000 -0.000 -0.000 0.000 0.000 0.000
0.000 -0.000 1.899 -0.000 -0.000 -2.241 0.000 0.000
0.000 -0.000 -0.000 1.899 -0.000 0.000 -2.241 0.000
0.000 -0.000 -0.000 -0.000 1.899 0.000 0.000 -2.241
-0.000 0.000 -2.241 0.000 0.000 2.583 -0.000 -0.000
-0.000 0.000 0.000 -2.241 0.000 -0.000 2.583 -0.000
-0.000 0.000 0.000 0.000 -2.241 -0.000 -0.000 2.583
-0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
total augmentation occupancy for first ion, spin component: 1
2.039 0.060 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000
0.060 0.126 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000
-0.000 0.000 2.026 0.000 0.000 0.008 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000
-0.000 -0.000 0.000 2.026 -0.000 0.000 0.008 0.000 -0.000 -0.000 -0.000 0.000 -0.000
-0.000 0.000 -0.000 0.000 2.026 0.000 0.000 0.008 -0.000 -0.000 0.000 0.000 -0.000
0.000 -0.000 0.008 0.000 -0.000 0.009 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000
0.000 -0.000 -0.000 0.008 0.000 -0.000 0.009 0.000 -0.000 -0.000 -0.000 0.000 -0.000
0.000 -0.000 -0.000 -0.000 0.008 0.000 -0.000 0.009 0.000 -0.000 0.000 -0.000 -0.000
-0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.006 -0.000 -0.000 -0.000 -0.000
0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.006 0.000 0.000 -0.000
0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.004 0.000 -0.000
-0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.006 -0.000
0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.004
total augmentation occupancy for first ion, spin component: 2
-0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000
-0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000
-0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000
0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000
-0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000
0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000
0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
-0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000
-0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000
-0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000
0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000
-0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000
-0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
total charge
# of ion s p d tot
------------------------------------------
1 1.854 4.722 0.021 6.596
2 1.854 4.722 0.021 6.596
3 0.681 0.557 9.967 11.205
4 0.198 0.157 9.339 9.694
5 1.597 3.563 0.000 5.160
6 1.597 3.563 0.000 5.160
7 1.597 3.563 0.000 5.160
8 1.597 3.563 0.000 5.160
9 1.597 3.563 0.000 5.160
10 1.597 3.563 0.000 5.160
--------------------------------------------------
tot 14.169 31.538 19.347 65.054
magnetization (x)
# of ion s p d tot
------------------------------------------
1 -0.000 0.000 -0.000 -0.000
2 -0.000 0.000 -0.000 -0.000
3 0.000 -0.000 -0.000 0.000
4 0.000 0.000 0.000 0.000
5 0.000 0.000 0.000 0.000
6 0.000 0.000 0.000 0.000
7 0.000 0.000 0.000 0.000
8 0.000 0.000 0.000 0.000
9 0.000 0.000 0.000 0.000
10 0.000 0.000 0.000 0.000
--------------------------------------------------
tot 0.000 0.000 0.000 0.000
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 262.47
volume of cell : 288.93
direct lattice vectors reciprocal lattice vectors
0.000000000 5.247099710 5.247099710 -0.095290737 0.095290737 0.095290737
5.247099710 0.000000000 5.247099710 0.095290737 -0.095290737 0.095290737
5.247099710 5.247099710 0.000000000 0.095290737 0.095290737 -0.095290737
length of vectors
7.420519573 7.420519573 7.420519573 0.165048398 0.165048398 0.165048398
FORCES acting on ions:
Electron-Ion Ewald-Force Non-Local-Force
-----------------------------------------------------------------------------------------------
0.116E-05 0.116E-05 0.160E-05 -.132E-13 -.933E-14 -.229E-13 0.152E-17 0.206E-17 0.239E-17
-.116E-05 -.116E-05 -.160E-05 0.140E-13 0.933E-14 0.235E-13 -.249E-17 -.228E-17 -.260E-17
-.224E-13 -.159E-13 0.161E-13 0.111E-15 0.000E+00 0.580E-13 0.212E-21 -.212E-21 0.212E-21
0.203E-11 0.516E-12 0.134E-11 0.137E-13 -.142E-13 0.598E-20 0.212E-21 0.106E-21 0.000E+00
-.616E+02 0.424E-03 0.433E-03 0.624E+02 0.000E+00 -.518E-15 -.809E+00 0.173E-17 0.104E-16
0.616E+02 -.424E-03 -.433E-03 -.624E+02 0.000E+00 0.206E-15 0.809E+00 0.520E-17 -.347E-17
0.429E-03 0.429E-03 -.616E+02 -.116E-13 0.178E-14 0.624E+02 0.867E-18 -.867E-18 -.809E+00
-.429E-03 -.429E-03 0.616E+02 0.709E-14 0.888E-15 -.624E+02 -.867E-18 -.260E-17 0.809E+00
0.424E-03 -.616E+02 0.433E-03 -.119E-14 0.624E+02 -.348E-14 0.347E-17 -.809E+00 0.104E-16
-.424E-03 0.616E+02 -.433E-03 0.564E-14 -.624E+02 0.310E-14 0.347E-17 0.809E+00 0.694E-17
-----------------------------------------------------------------------------------------------
-.263E-11 -.119E-10 0.162E-11 -.733E-16 0.000E+00 -.748E-14 -.104E-15 0.000E+00 0.173E-16
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 0.002824 -0.000000 0.000000
7.94906 5.24710 5.24710 -0.002824 -0.000000 -0.000000
5.24710 5.24710 2.54514 -0.000000 -0.000000 0.002824
5.24710 5.24710 7.94906 -0.000000 -0.000000 -0.002824
5.24710 2.54514 5.24710 -0.000000 0.002824 0.000000
5.24710 7.94906 5.24710 -0.000000 -0.002824 0.000000
-----------------------------------------------------------------------------------
total drift: -0.000000 -0.000000 0.000000
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -31.8019122607 eV
energy without entropy= -31.8055122976 energy(sigma->0) = -31.80311227
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
writing wavefunctions
total charge
# of ion s p d tot
------------------------------------------
1 1.854 4.722 0.021 6.596
2 1.854 4.722 0.021 6.596
3 0.681 0.557 9.967 11.205
4 0.198 0.157 9.339 9.694
5 1.597 3.563 0.000 5.160
6 1.597 3.563 0.000 5.160
7 1.597 3.563 0.000 5.160
8 1.597 3.563 0.000 5.160
9 1.597 3.563 0.000 5.160
10 1.597 3.563 0.000 5.160
--------------------------------------------------
tot 14.169 31.538 19.347 65.054
magnetization (x)
# of ion s p d tot
------------------------------------------
1 -0.000 0.000 -0.000 -0.000
2 -0.000 0.000 -0.000 -0.000
3 0.000 -0.000 -0.000 0.000
4 0.000 0.000 0.000 0.000
5 0.000 0.000 0.000 0.000
6 0.000 0.000 0.000 0.000
7 0.000 0.000 0.000 0.000
8 0.000 0.000 0.000 0.000
9 0.000 0.000 0.000 0.000
10 0.000 0.000 0.000 0.000
--------------------------------------------------
tot 0.000 0.000 0.000 0.000
total amount of memory used by VASP MPI-rank0 55164. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 11716. kBytes
fftplans : 282. kBytes
grid : 720. kBytes
one-center: 62. kBytes
wavefun : 12384. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 29.874
User time (sec): 28.439
System time (sec): 1.435
Elapsed time (sec): 37.313
Maximum memory used (kb): 107264.
Average memory used (kb): N/A
Minor page faults: 8776
Major page faults: 67
Voluntary context switches: 180945