./Stage_1/BSTR1 OUTCAR.out output for 1006: Bulk_VBiO4_sp
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.04.06 20:58:49
running 96 mpi-ranks, on 2 nodes
distrk: each k-point on 96 cores, 1 groups
distr: one band on NCORE= 12 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
LPLANE = .TRUE.
NCORE = 8
NPAR = 8
LSCALU = .FALSE.
NSIM = 4
SYSTEM = Bulk_VBiO4_sp
NPAR = 1
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 0
NELMIN = 2
EDIFF = 1.0e-08
VOSKOWN = 1
NWRITE = 1
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 1
NBANDS = 480
ICHARG = 11
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.34 1.46 0.73
NPAR = 96
POTCAR: PAW_PBE V_sv 02Aug2007
POTCAR: PAW_PBE Bi_d 06Sep2000
POTCAR: PAW_PBE O 08Apr2002
-----------------------------------------------------------------------------
| |
| 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. |
| |
-----------------------------------------------------------------------------
-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| The value NCORE = 8 specified in the INCAR file was overwritten, |
| because it was not compatible with the 96 processes available: |
| NCORE = 12 |
| was used instead, please check that this makes sense for your |
| machine. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE V_sv 02Aug2007
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
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 = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE Bi_d 06Sep2000
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom 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
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE V_sv 02Aug2007 :
energy of atom 1 EATOM=-1952.1149
kinetic energy error for atom= 0.0322 (will be added to EATOM!!)
PAW_PBE Bi_d 06Sep2000 :
energy of atom 2 EATOM=-1959.2045
kinetic energy error for atom= 0.0072 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
POSCAR: Bulk_VBiO4_sp
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 0.500 0.500 0.000- 14 1.73 16 1.73 17 1.73 20 1.73
2 0.500 0.000 0.250- 10 1.73 11 1.73 13 1.73 15 1.73
3 0.000 0.000 0.500- 9 1.73 12 1.73 22 1.73 24 1.73
4 0.000 0.500 0.750- 18 1.73 19 1.73 21 1.73 23 1.73
5 0.000 0.000 0.000- 14 2.41 16 2.41 17 2.41 20 2.41 10 2.44 11 2.44 21 2.44 23 2.44
6 0.000 0.500 0.250- 10 2.41 11 2.41 13 2.41 15 2.41 9 2.44 14 2.44 12 2.44 16 2.44
7 0.500 0.500 0.500- 9 2.41 12 2.41 22 2.41 24 2.41 18 2.44 19 2.44 13 2.44 15 2.44
8 0.500 0.000 0.750- 18 2.41 19 2.41 21 2.41 23 2.41 17 2.44 22 2.44 20 2.44 24 2.44
9 0.142 0.750 0.420- 3 1.73 7 2.41 6 2.44
10 0.750 0.142 0.170- 2 1.73 6 2.41 5 2.44
11 0.250 0.858 0.170- 2 1.73 6 2.41 5 2.44
12 0.858 0.250 0.420- 3 1.73 7 2.41 6 2.44
13 0.642 0.750 0.330- 2 1.73 6 2.41 7 2.44
14 0.750 0.642 0.080- 1 1.73 5 2.41 6 2.44
15 0.358 0.250 0.330- 2 1.73 6 2.41 7 2.44
16 0.250 0.358 0.080- 1 1.73 5 2.41 6 2.44
17 0.642 0.250 0.920- 1 1.73 5 2.41 8 2.44
18 0.250 0.642 0.670- 4 1.73 8 2.41 7 2.44
19 0.750 0.358 0.670- 4 1.73 8 2.41 7 2.44
20 0.358 0.750 0.920- 1 1.73 5 2.41 8 2.44
21 0.142 0.250 0.830- 4 1.73 8 2.41 5 2.44
22 0.250 0.142 0.580- 3 1.73 7 2.41 8 2.44
23 0.858 0.750 0.830- 4 1.73 8 2.41 5 2.44
24 0.750 0.858 0.580- 3 1.73 7 2.41 8 2.44
LATTYP: Found a simple tetragonal cell.
ALAT = 5.0881869800
C/A-ratio = 2.2602012024
Lattice vectors:
A1 = ( 5.0881869800, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 5.0881869800, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 11.5003263300)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns following result:
LATTYP: Found a body centered tetragonal cell.
ALAT = 5.0881869800
C/A-ratio = 2.2602012024
Lattice vectors:
A1 = ( 2.5440934900, -2.5440934900, -5.7501631650)
A2 = ( -2.5440934900, 2.5440934900, -5.7501631650)
A3 = ( 2.5440934900, 2.5440934900, 5.7501631650)
2 primitive cells build up your supercell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 8 space group operations
(whereof 4 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry S_4 .
The point group associated with its full space group is C_4h.
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns following result:
LATTYP: Found a body centered tetragonal cell.
ALAT = 5.0881869800
C/A-ratio = 2.2602012024
Lattice vectors:
A1 = ( 2.5440934900, -2.5440934900, -5.7501631650)
A2 = ( -2.5440934900, 2.5440934900, -5.7501631650)
A3 = ( 2.5440934900, 2.5440934900, 5.7501631650)
2 primitive cells build up your supercell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 8 space group operations
(whereof 4 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry S_4 .
The point group associated with its full space group is C_4h.
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
Subroutine PRICEL returns following result:
LATTYP: Found a body centered tetragonal cell.
ALAT = 5.0881869800
C/A-ratio = 2.2602012024
Lattice vectors:
A1 = ( 2.5440934900, -2.5440934900, -5.7501631650)
A2 = ( -2.5440934900, 2.5440934900, -5.7501631650)
A3 = ( 2.5440934900, 2.5440934900, 5.7501631650)
2 primitive cells build up your supercell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 8 space group operations
(whereof 4 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The overall configuration has the point symmetry S_4 .
The point group associated with its full space group is C_4h.
Subroutine INISYM returns: Found 8 space group operations
(whereof 4 operations are pure point group operations),
and found 2 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 148.8697
direct lattice vectors reciprocal lattice vectors
2.544093490 -2.544093490 -5.750163165 0.196533658 0.000000000 -0.086954054
-2.544093490 2.544093490 -5.750163165 0.000000000 0.196533658 -0.086954054
2.544093490 2.544093490 5.750163165 0.196533658 0.196533658 0.000000000
length of vectors
6.783008167 6.783008167 6.783008167 0.214910415 0.214910415 0.277940565
position of ions in fractional coordinates (direct lattice)
0.500000000 0.500000000 0.000000000
0.250000000 0.750000000 0.500000000
0.000000000 0.000000000 0.000000000
0.750000000 0.250000000 0.500000000
0.721810350 0.330241720 0.891513030
0.580297320 0.971810350 0.891568630
0.080241720 0.688728690 0.108431370
0.438728690 0.830297320 0.108486970
0.311271310 0.419702680 0.391513030
0.669758280 0.561271310 0.391568630
0.028189650 0.919758280 0.608486970
0.169702680 0.278189650 0.608431370
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 7
4 6
5 17
6 18
7 19
8 20
9 13
10 14
11 15
12 16
----------------------------------------------------------------------------------------
KPOINTS: Explicit k-points
Read explicit list of k-points.
Found 40 k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.500000 0.000000 0.025000
0.000000 0.454545 0.000000 0.025000
0.000000 0.409091 0.000000 0.025000
0.000000 0.363636 0.000000 0.025000
0.000000 0.318182 0.000000 0.025000
0.000000 0.272727 0.000000 0.025000
0.000000 0.227273 0.000000 0.025000
0.000000 0.181818 0.000000 0.025000
0.000000 0.136364 0.000000 0.025000
0.000000 0.090909 0.000000 0.025000
0.000000 0.045455 0.000000 0.025000
0.000000 0.000000 0.000000 0.025000
0.045455 0.000000 0.000000 0.025000
0.090909 0.000000 0.000000 0.025000
0.136364 0.000000 0.000000 0.025000
0.181818 0.000000 0.000000 0.025000
0.227273 0.000000 0.000000 0.025000
0.272727 0.000000 0.000000 0.025000
0.318182 0.000000 0.000000 0.025000
0.363636 0.000000 0.000000 0.025000
0.409091 0.000000 0.000000 0.025000
0.454545 0.000000 0.000000 0.025000
0.500000 0.000000 0.000000 0.025000
0.458333 0.000000 0.041667 0.025000
0.416667 0.000000 0.083333 0.025000
0.375000 0.000000 0.125000 0.025000
0.333333 0.000000 0.166667 0.025000
0.291667 0.000000 0.208333 0.025000
0.250000 0.000000 0.250000 0.025000
0.208333 0.000000 0.291667 0.025000
0.166667 0.000000 0.333333 0.025000
0.125000 0.000000 0.375000 0.025000
0.083333 0.000000 0.416667 0.025000
0.041667 0.000000 0.458333 0.025000
0.000000 0.000000 0.500000 0.025000
0.000000 0.000000 0.400000 0.025000
0.000000 0.000000 0.300000 0.025000
0.000000 0.000000 0.200000 0.025000
0.000000 0.000000 0.100000 0.025000
0.000000 0.000000 0.000000 0.025000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.098267 0.000000 0.025000
0.000000 0.089333 0.000000 0.025000
0.000000 0.080400 0.000000 0.025000
0.000000 0.071467 0.000000 0.025000
0.000000 0.062533 0.000000 0.025000
0.000000 0.053600 0.000000 0.025000
0.000000 0.044667 0.000000 0.025000
0.000000 0.035733 0.000000 0.025000
0.000000 0.026800 0.000000 0.025000
0.000000 0.017867 0.000000 0.025000
0.000000 0.008933 0.000000 0.025000
0.000000 0.000000 0.000000 0.025000
0.008933 0.000000 0.000000 0.025000
0.017867 0.000000 0.000000 0.025000
0.026800 0.000000 0.000000 0.025000
0.035733 0.000000 0.000000 0.025000
0.044667 0.000000 0.000000 0.025000
0.053600 0.000000 0.000000 0.025000
0.062533 0.000000 0.000000 0.025000
0.071467 0.000000 0.000000 0.025000
0.080400 0.000000 0.000000 0.025000
0.089333 0.000000 0.000000 0.025000
0.098267 0.000000 0.000000 0.025000
0.090078 0.000000 0.003623 0.025000
0.081889 0.000000 0.007246 0.025000
0.073700 0.000000 0.010869 0.025000
0.065511 0.000000 0.014492 0.025000
0.057322 0.000000 0.018115 0.025000
0.049133 0.000000 0.021739 0.025000
0.040945 0.000000 0.025362 0.025000
0.032756 0.000000 0.028985 0.025000
0.024567 0.000000 0.032608 0.025000
0.016378 0.000000 0.036231 0.025000
0.008189 0.000000 0.039854 0.025000
0.000000 0.000000 0.043477 0.025000
0.000000 0.000000 0.034782 0.025000
0.000000 0.000000 0.026086 0.025000
0.000000 0.000000 0.017391 0.025000
0.000000 0.000000 0.008695 0.025000
0.000000 0.000000 0.000000 0.025000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 40 k-points in BZ NKDIM = 40 number of bands NBANDS= 480
number of dos NEDOS = 301 number of ions NIONS = 24
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 43904
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 52327
dimension x,y,z NGX = 28 NGY = 28 NGZ = 56
dimension x,y,z NGXF= 56 NGYF= 56 NGZF= 112
support grid NGXF= 112 NGYF= 112 NGZF= 224
ions per type = 4 4 16
NGX,Y,Z is equivalent to a cutoff of 9.15, 9.15, 8.10 a.u.
NGXF,Y,Z is equivalent to a cutoff of 18.30, 18.30, 16.19 a.u.
SYSTEM = Bulk_VBiO4_sp
POSCAR = Bulk_VBiO4_sp
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 = 11 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 = 400.0 eV 29.40 Ry 5.42 a.u. 8.30 8.30 18.75*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= 0 # of ELM steps
EDIFF = 0.1E-07 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
Ionic relaxation
EDIFFG = 0.1E-06 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= -0.592E-27a.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 = 50.94208.98 16.00
Ionic Valenz
ZVAL = 13.00 15.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.34 1.46 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 208.0000 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; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 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 = 0.52E-11 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 12.41 83.72
Fermi-wavevector in a.u.,A,eV,Ry = 1.452615 2.745044 28.709520 2.110090
Thomas-Fermi vector in A = 2.569976
Write flags
LWAVE = F 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 = 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
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
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential remain constant during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
no mixing
using additional bands 376
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
WARNING: stress and forces are not correct
(second derivative of E(xc) not defined)
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 297.74
direct lattice vectors reciprocal lattice vectors
5.088186980 0.000000000 0.000000000 0.196533658 0.000000000 0.000000000
0.000000000 5.088186980 0.000000000 0.000000000 0.196533658 0.000000000
0.000000000 0.000000000 11.500326330 0.000000000 0.000000000 0.086954054
length of vectors
5.088186980 5.088186980 11.500326330 0.196533658 0.196533658 0.086954054
old parameters found on file WAVECAR:
energy-cutoff : 400.00
volume of cell : 304.13
direct lattice vectors reciprocal lattice vectors
5.122105840 0.000000000 0.000000000 0.195232202 0.000000000 0.000000000
0.000000000 5.122105840 0.000000000 0.000000000 0.195232202 0.000000000
0.000000000 0.000000000 11.592129400 0.000000000 0.000000000 0.086265428
length of vectors
k-points in units of 2pi/SCALE and weight: Explicit k-points
0.00000000 0.09826683 0.00000000 0.025
0.00000000 0.08933349 0.00000000 0.025
0.00000000 0.08040013 0.00000000 0.025
0.00000000 0.07146679 0.00000000 0.025
0.00000000 0.06253343 0.00000000 0.025
0.00000000 0.05360009 0.00000000 0.025
0.00000000 0.04466674 0.00000000 0.025
0.00000000 0.03573340 0.00000000 0.025
0.00000000 0.02680004 0.00000000 0.025
0.00000000 0.01786670 0.00000000 0.025
0.00000000 0.00893334 0.00000000 0.025
0.00000000 0.00000000 0.00000000 0.025
0.00893334 0.00000000 0.00000000 0.025
0.01786670 0.00000000 0.00000000 0.025
0.02680004 0.00000000 0.00000000 0.025
0.03573340 0.00000000 0.00000000 0.025
0.04466674 0.00000000 0.00000000 0.025
0.05360009 0.00000000 0.00000000 0.025
0.06253343 0.00000000 0.00000000 0.025
0.07146679 0.00000000 0.00000000 0.025
0.08040013 0.00000000 0.00000000 0.025
0.08933349 0.00000000 0.00000000 0.025
0.09826683 0.00000000 0.00000000 0.025
0.09007792 0.00000000 0.00362309 0.025
0.08188903 0.00000000 0.00724617 0.025
0.07370012 0.00000000 0.01086926 0.025
0.06551121 0.00000000 0.01449235 0.025
0.05732232 0.00000000 0.01811543 0.025
0.04913341 0.00000000 0.02173851 0.025
0.04094451 0.00000000 0.02536160 0.025
0.03275562 0.00000000 0.02898468 0.025
0.02456671 0.00000000 0.03260777 0.025
0.01637780 0.00000000 0.03623086 0.025
0.00818891 0.00000000 0.03985394 0.025
0.00000000 0.00000000 0.04347703 0.025
0.00000000 0.00000000 0.03478162 0.025
0.00000000 0.00000000 0.02608622 0.025
0.00000000 0.00000000 0.01739081 0.025
0.00000000 0.00000000 0.00869541 0.025
0.00000000 0.00000000 0.00000000 0.025
k-points in reciprocal lattice and weights: Explicit k-points
0.00000000 0.50000000 0.00000000 0.025
0.00000000 0.45454550 0.00000000 0.025
0.00000000 0.40909090 0.00000000 0.025
0.00000000 0.36363640 0.00000000 0.025
0.00000000 0.31818180 0.00000000 0.025
0.00000000 0.27272730 0.00000000 0.025
0.00000000 0.22727270 0.00000000 0.025
0.00000000 0.18181820 0.00000000 0.025
0.00000000 0.13636360 0.00000000 0.025
0.00000000 0.09090910 0.00000000 0.025
0.00000000 0.04545450 0.00000000 0.025
0.00000000 0.00000000 0.00000000 0.025
0.04545450 0.00000000 0.00000000 0.025
0.09090910 0.00000000 0.00000000 0.025
0.13636360 0.00000000 0.00000000 0.025
0.18181820 0.00000000 0.00000000 0.025
0.22727270 0.00000000 0.00000000 0.025
0.27272730 0.00000000 0.00000000 0.025
0.31818180 0.00000000 0.00000000 0.025
0.36363640 0.00000000 0.00000000 0.025
0.40909090 0.00000000 0.00000000 0.025
0.45454550 0.00000000 0.00000000 0.025
0.50000000 0.00000000 0.00000000 0.025
0.45833330 0.00000000 0.04166670 0.025
0.41666670 0.00000000 0.08333330 0.025
0.37500000 0.00000000 0.12500000 0.025
0.33333330 0.00000000 0.16666670 0.025
0.29166670 0.00000000 0.20833330 0.025
0.25000000 0.00000000 0.25000000 0.025
0.20833330 0.00000000 0.29166670 0.025
0.16666670 0.00000000 0.33333330 0.025
0.12500000 0.00000000 0.37500000 0.025
0.08333330 0.00000000 0.41666670 0.025
0.04166670 0.00000000 0.45833330 0.025
0.00000000 0.00000000 0.50000000 0.025
0.00000000 0.00000000 0.40000000 0.025
0.00000000 0.00000000 0.30000000 0.025
0.00000000 0.00000000 0.20000000 0.025
0.00000000 0.00000000 0.10000000 0.025
0.00000000 0.00000000 0.00000000 0.025
position of ions in fractional coordinates (direct lattice)
0.50000000 0.50000000 0.00000000
0.50000000 0.00000000 0.25000000
0.00000000 0.00000000 0.50000000
0.00000000 0.50000000 0.75000000
0.00000000 0.00000000 0.00000000
0.00000000 0.50000000 0.25000000
0.50000000 0.50000000 0.50000000
0.50000000 0.00000000 0.75000000
0.14154083 0.74997220 0.41973048
0.75002780 0.14154083 0.16973048
0.24997220 0.85845917 0.16973048
0.85845917 0.25002780 0.41973048
0.64154083 0.74997220 0.33026952
0.75002780 0.64154083 0.08026952
0.35845917 0.25002780 0.33026952
0.24997220 0.35845917 0.08026952
0.64154083 0.24997220 0.91973048
0.25002780 0.64154083 0.66973048
0.74997220 0.35845917 0.66973048
0.35845917 0.75002780 0.91973048
0.14154083 0.24997220 0.83026952
0.25002780 0.14154083 0.58026952
0.85845917 0.75002780 0.83026952
0.74997220 0.85845917 0.58026952
position of ions in cartesian coordinates (Angst):
2.54409349 2.54409349 0.00000000
2.54409349 0.00000000 2.87508158
0.00000000 0.00000000 5.75016317
0.00000000 2.54409349 8.62524475
0.00000000 0.00000000 0.00000000
0.00000000 2.54409349 2.87508158
2.54409349 2.54409349 5.75016317
2.54409349 0.00000000 8.62524475
0.72018621 3.81599878 4.82703749
3.81628169 0.72018621 1.95195591
1.27190529 4.36800077 1.95195591
4.36800077 1.27218820 4.82703749
3.26427970 3.81599878 3.79820726
3.81628169 3.26427970 0.92312567
1.82390728 1.27218820 3.79820726
1.27190529 1.82390728 0.92312567
3.26427970 1.27190529 10.57720066
1.27218820 3.26427970 7.70211907
3.81599878 1.82390728 7.70211907
1.82390728 3.81628169 10.57720066
0.72018621 1.27190529 9.54837042
1.27218820 0.72018621 6.67328884
4.36800077 3.81628169 9.54837042
3.81599878 4.36800077 6.67328884
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.5000 0.0000 plane waves: 5408
k-point 2 : 0.0000 0.4545 0.0000 plane waves: 5400
k-point 3 : 0.0000 0.4091 0.0000 plane waves: 5412
k-point 4 : 0.0000 0.3636 0.0000 plane waves: 5388
k-point 5 : 0.0000 0.3182 0.0000 plane waves: 5392
k-point 6 : 0.0000 0.2727 0.0000 plane waves: 5397
k-point 7 : 0.0000 0.2273 0.0000 plane waves: 5399
k-point 8 : 0.0000 0.1818 0.0000 plane waves: 5419
k-point 9 : 0.0000 0.1364 0.0000 plane waves: 5421
k-point 10 : 0.0000 0.0909 0.0000 plane waves: 5419
k-point 11 : 0.0000 0.0455 0.0000 plane waves: 5429
k-point 12 : 0.0000 0.0000 0.0000 plane waves: 5425
k-point 13 : 0.0455 0.0000 0.0000 plane waves: 5429
k-point 14 : 0.0909 0.0000 0.0000 plane waves: 5419
k-point 15 : 0.1364 0.0000 0.0000 plane waves: 5421
k-point 16 : 0.1818 0.0000 0.0000 plane waves: 5419
k-point 17 : 0.2273 0.0000 0.0000 plane waves: 5399
k-point 18 : 0.2727 0.0000 0.0000 plane waves: 5397
k-point 19 : 0.3182 0.0000 0.0000 plane waves: 5392
k-point 20 : 0.3636 0.0000 0.0000 plane waves: 5388
k-point 21 : 0.4091 0.0000 0.0000 plane waves: 5412
k-point 22 : 0.4545 0.0000 0.0000 plane waves: 5400
k-point 23 : 0.5000 0.0000 0.0000 plane waves: 5408
k-point 24 : 0.4583 0.0000 0.0417 plane waves: 5399
k-point 25 : 0.4167 0.0000 0.0833 plane waves: 5421
k-point 26 : 0.3750 0.0000 0.1250 plane waves: 5409
k-point 27 : 0.3333 0.0000 0.1667 plane waves: 5410
k-point 28 : 0.2917 0.0000 0.2083 plane waves: 5400
k-point 29 : 0.2500 0.0000 0.2500 plane waves: 5396
k-point 30 : 0.2083 0.0000 0.2917 plane waves: 5409
k-point 31 : 0.1667 0.0000 0.3333 plane waves: 5415
k-point 32 : 0.1250 0.0000 0.3750 plane waves: 5425
k-point 33 : 0.0833 0.0000 0.4167 plane waves: 5428
k-point 34 : 0.0417 0.0000 0.4583 plane waves: 5422
k-point 35 : 0.0000 0.0000 0.5000 plane waves: 5390
k-point 36 : 0.0000 0.0000 0.4000 plane waves: 5426
k-point 37 : 0.0000 0.0000 0.3000 plane waves: 5442
k-point 38 : 0.0000 0.0000 0.2000 plane waves: 5441
k-point 39 : 0.0000 0.0000 0.1000 plane waves: 5433
k-point 40 : 0.0000 0.0000 0.0000 plane waves: 5425
maximum and minimum number of plane-waves per node : 466 439
maximum number of plane-waves: 5442
maximum index in each direction:
IXMAX= 8 IYMAX= 8 IZMAX= 18
IXMIN= -8 IYMIN= -8 IZMIN= -19
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 36 to avoid them
WARNING: aliasing errors must be expected set NGY to 36 to avoid them
WARNING: aliasing errors must be expected set NGZ to 80 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 78277. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 8196. kBytes
fftplans : 988. kBytes
grid : 939. kBytes
one-center: 62. kBytes
wavefun : 38092. kBytes
initial charge density was supplied:
number of electron 208.0000006 magnetization -0.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 2454 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.265
Maximum number of real-space cells 3x 3x 2
Maximum number of reciprocal cells 2x 2x 4
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 78976
total energy-change (2. order) :-0.1170544E+03 (-0.4169109E+02)
number of electron 208.0000006 magnetization -0.0000000
augmentation part 208.0000006 magnetization -0.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 840.76469371
Ewald energy TEWEN = -16641.87894808
-Hartree energ DENC = -5768.58892982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 932.70507480
PAW double counting = 25854.62264724 -25826.81337699
entropy T*S EENTRO = 0.00737480
eigenvalues EBANDS = -2069.20422611
atomic energy EATOM = 22561.33131909
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -117.05437136 eV
energy without entropy = -117.06174616 energy(sigma->0) = -117.05682963
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations :131465
total energy-change (2. order) :-0.5663109E+02 (-0.5663544E+02)
number of electron 208.0000006 magnetization -0.0000000
augmentation part 208.0000006 magnetization -0.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 840.76469371
Ewald energy TEWEN = -16641.87894808
-Hartree energ DENC = -5768.58892982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 932.70507480
PAW double counting = 25854.62264724 -25826.81337699
entropy T*S EENTRO = 0.00615297
eigenvalues EBANDS = -2125.83409036
atomic energy EATOM = 22561.33131909
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.68545744 eV
energy without entropy = -173.69161042 energy(sigma->0) = -173.68750843
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations :122596
total energy-change (2. order) :-0.4944959E+01 (-0.2828520E+01)
number of electron 208.0000006 magnetization -0.0000000
augmentation part 208.0000006 magnetization -0.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 840.76469371
Ewald energy TEWEN = -16641.87894808
-Hartree energ DENC = -5768.58892982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 932.70507480
PAW double counting = 25854.62264724 -25826.81337699
entropy T*S EENTRO = 0.00635332
eigenvalues EBANDS = -2130.77924972
atomic energy EATOM = 22561.33131909
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -178.63041646 eV
energy without entropy = -178.63676977 energy(sigma->0) = -178.63253423
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations :118307
total energy-change (2. order) :-0.2363683E+00 (-0.1810224E+00)
number of electron 208.0000006 magnetization -0.0000000
augmentation part 208.0000006 magnetization -0.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 840.76469371
Ewald energy TEWEN = -16641.87894808
-Hartree energ DENC = -5768.58892982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 932.70507480
PAW double counting = 25854.62264724 -25826.81337699
entropy T*S EENTRO = 0.00635939
eigenvalues EBANDS = -2131.01562413
atomic energy EATOM = 22561.33131909
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -178.86678480 eV
energy without entropy = -178.87314419 energy(sigma->0) = -178.86890460
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations :126159
total energy-change (2. order) :-0.2089877E-01 (-0.1914828E-01)
number of electron 208.0000006 magnetization -0.0000000
augmentation part 208.0000006 magnetization -0.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 840.76469371
Ewald energy TEWEN = -16641.87894808
-Hartree energ DENC = -5768.58892982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 932.70507480
PAW double counting = 25854.62264724 -25826.81337699
entropy T*S EENTRO = 0.00635977
eigenvalues EBANDS = -2131.03652329
atomic energy EATOM = 22561.33131909
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -178.88768357 eV
energy without entropy = -178.89404335 energy(sigma->0) = -178.88980350
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations :126554
total energy-change (2. order) :-0.5091999E-02 (-0.4162564E-02)
number of electron 208.0000006 magnetization -0.0000000
augmentation part 208.0000006 magnetization -0.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 840.76469371
Ewald energy TEWEN = -16641.87894808
-Hartree energ DENC = -5768.58892982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 932.70507480
PAW double counting = 25854.62264724 -25826.81337699
entropy T*S EENTRO = 0.00636006
eigenvalues EBANDS = -2131.04161557
atomic energy EATOM = 22561.33131909
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -178.89277557 eV
energy without entropy = -178.89913563 energy(sigma->0) = -178.89489559
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations :130922
total energy-change (2. order) :-0.9700502E-03 (-0.7820390E-03)
number of electron 208.0000006 magnetization -0.0000000
augmentation part 208.0000006 magnetization -0.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 840.76469371
Ewald energy TEWEN = -16641.87894808
-Hartree energ DENC = -5768.58892982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 932.70507480
PAW double counting = 25854.62264724 -25826.81337699
entropy T*S EENTRO = 0.00636009
eigenvalues EBANDS = -2131.04258566
atomic energy EATOM = 22561.33131909
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -178.89374562 eV
energy without entropy = -178.90010571 energy(sigma->0) = -178.89586565
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations :129175
total energy-change (2. order) :-0.1678535E-03 (-0.1272673E-03)
number of electron 208.0000006 magnetization -0.0000000
augmentation part 208.0000006 magnetization -0.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 840.76469371
Ewald energy TEWEN = -16641.87894808
-Hartree energ DENC = -5768.58892982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 932.70507480
PAW double counting = 25854.62264724 -25826.81337699
entropy T*S EENTRO = 0.00636010
eigenvalues EBANDS = -2131.04275352
atomic energy EATOM = 22561.33131909
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -178.89391348 eV
energy without entropy = -178.90027357 energy(sigma->0) = -178.89603351
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations :130658
total energy-change (2. order) :-0.3211055E-04 (-0.2641211E-04)
number of electron 208.0000006 magnetization -0.0000000
augmentation part 208.0000006 magnetization -0.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 840.76469371
Ewald energy TEWEN = -16641.87894808
-Hartree energ DENC = -5768.58892982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 932.70507480
PAW double counting = 25854.62264724 -25826.81337699
entropy T*S EENTRO = 0.00636010
eigenvalues EBANDS = -2131.04278563
atomic energy EATOM = 22561.33131909
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -178.89394559 eV
energy without entropy = -178.90030569 energy(sigma->0) = -178.89606562
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations :129182
total energy-change (2. order) :-0.4430036E-05 (-0.3760355E-05)
number of electron 208.0000006 magnetization -0.0000000
augmentation part 208.0000006 magnetization -0.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 840.76469371
Ewald energy TEWEN = -16641.87894808
-Hartree energ DENC = -5768.58892982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 932.70507480
PAW double counting = 25854.62264724 -25826.81337699
entropy T*S EENTRO = 0.00636010
eigenvalues EBANDS = -2131.04279006
atomic energy EATOM = 22561.33131909
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -178.89395002 eV
energy without entropy = -178.90031012 energy(sigma->0) = -178.89607005
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations :128562
total energy-change (2. order) :-0.5429429E-06 (-0.5017687E-06)
number of electron 208.0000006 magnetization -0.0000000
augmentation part 208.0000006 magnetization -0.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 840.76469371
Ewald energy TEWEN = -16641.87894808
-Hartree energ DENC = -5768.58892982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 932.70507480
PAW double counting = 25854.62264724 -25826.81337699
entropy T*S EENTRO = 0.00636010
eigenvalues EBANDS = -2131.04279060
atomic energy EATOM = 22561.33131909
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -178.89395056 eV
energy without entropy = -178.90031066 energy(sigma->0) = -178.89607059
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations :124999
total energy-change (2. order) :-0.3754758E-07 (-0.3286221E-07)
number of electron 208.0000006 magnetization -0.0000000
augmentation part 208.0000006 magnetization -0.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 840.76469371
Ewald energy TEWEN = -16641.87894808
-Hartree energ DENC = -5768.58892982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 932.70507480
PAW double counting = 25854.62264724 -25826.81337699
entropy T*S EENTRO = 0.00636010
eigenvalues EBANDS = -2131.04279064
atomic energy EATOM = 22561.33131909
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -178.89395060 eV
energy without entropy = -178.90031070 energy(sigma->0) = -178.89607063
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations :117953
total energy-change (2. order) :-0.1375156E-08 (-0.1674350E-08)
number of electron 208.0000006 magnetization -0.0000000
augmentation part 208.0000006 magnetization -0.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 840.76469371
Ewald energy TEWEN = -16641.87894808
-Hartree energ DENC = -5768.58892982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 932.70507480
PAW double counting = 25854.62264724 -25826.81337699
entropy T*S EENTRO = 0.00636010
eigenvalues EBANDS = -2131.04279064
atomic energy EATOM = 22561.33131909
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -178.89395060 eV
energy without entropy = -178.90031070 energy(sigma->0) = -178.89607063
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9956 1.0856 0.7215
(the norm of the test charge is 1.0000)
1 -75.6054 2 -75.6054 3 -75.6054 4 -75.6054 5-104.9294
6-104.9294 7-104.9294 8-104.9294 9 -69.2744 10 -69.2744
11 -69.2744 12 -69.2744 13 -69.2744 14 -69.2744 15 -69.2744
16 -69.2744 17 -69.2744 18 -69.2744 19 -69.2744 20 -69.2744
21 -69.2744 22 -69.2744 23 -69.2744 24 -69.2744
E-fermi : 5.2542 XC(G=0): -11.0405 alpha+bet :-12.6544
Fermi energy: 5.2542220305
spin component 1
k-point 1 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -59.2419 1.00000
2 -59.2419 1.00000
3 -59.2415 1.00000
4 -59.2415 1.00000
5 -33.1983 1.00000
6 -33.1983 1.00000
7 -33.1976 1.00000
8 -33.1976 1.00000
9 -33.1956 1.00000
10 -33.1956 1.00000
11 -33.1936 1.00000
12 -33.1936 1.00000
13 -33.1711 1.00000
14 -33.1711 1.00000
15 -33.1649 1.00000
16 -33.1649 1.00000
17 -16.8676 1.00000
18 -16.8676 1.00000
19 -16.8325 1.00000
20 -16.8325 1.00000
21 -16.8248 1.00000
22 -16.8248 1.00000
23 -16.8181 1.00000
24 -16.8181 1.00000
25 -16.7799 1.00000
26 -16.7799 1.00000
27 -16.7693 1.00000
28 -16.7693 1.00000
29 -16.7592 1.00000
30 -16.7592 1.00000
31 -16.7517 1.00000
32 -16.7517 1.00000
33 -16.7447 1.00000
34 -16.7447 1.00000
35 -16.7311 1.00000
36 -16.7311 1.00000
37 -12.6110 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
-18.110 11.925 -0.000 0.000 0.000 0.000 -0.000 -0.000
11.925 3.208 0.000 -0.000 -0.000 -0.000 0.000 0.000
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0.000 -0.000 -0.000 -0.000 -30.180 0.000 0.000 9.291
0.000 -0.000 9.291 0.000 0.000 4.993 -0.000 -0.000
-0.000 0.000 0.000 9.302 0.000 -0.000 4.989 -0.000
-0.000 0.000 0.000 0.000 9.291 -0.000 -0.000 4.993
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pseudopotential strength for first ion, spin component: 2
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-0.000 0.000 -30.180 -0.000 -0.000 9.291 0.000 0.000
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-0.012 0.004 0.000 -0.000 -0.000 -0.000 0.000 0.000
-0.000 0.000 0.002 0.000 0.001 -0.001 -0.000 -0.000
0.000 -0.000 0.000 0.001 0.000 -0.000 -0.000 -0.000
total augmentation occupancy for first ion, spin component: 1
2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.800 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.800 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.800 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.800 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.800 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 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: 2
0.154 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.077 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.154 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.154 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.154 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.062 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.062 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.062 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.062 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.062 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 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 ----------------------------------------
-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -5.64296
E6 (eV) : -3.3460
E8 (eV) : -2.2969
% E8 : 40.70
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 297.74
direct lattice vectors reciprocal lattice vectors
5.088186980 0.000000000 0.000000000 0.196533658 0.000000000 0.000000000
0.000000000 5.088186980 0.000000000 0.000000000 0.196533658 0.000000000
0.000000000 0.000000000 11.500326330 0.000000000 0.000000000 0.086954054
length of vectors
5.088186980 5.088186980 11.500326330 0.196533658 0.196533658 0.086954054
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.282E-06 -.282E-06 -.187E-08 -.111E-12 0.111E-12 -.639E-13 0.163E-18 0.271E-19 0.867E-18 0.560E-08 0.211E-09 -.314E-09
0.282E-06 0.282E-06 0.188E-08 -.595E-13 0.941E-13 -.426E-13 -.813E-19 0.000E+00 -.867E-18 -.561E-08 -.212E-09 0.282E-09
-.282E-06 -.282E-06 -.187E-08 -.853E-13 0.853E-13 0.142E-12 0.542E-19 0.271E-19 0.867E-18 0.560E-08 0.211E-09 -.267E-09
0.282E-06 0.282E-06 0.187E-08 -.568E-13 0.924E-13 0.114E-12 -.813E-19 0.000E+00 -.867E-18 -.559E-08 -.205E-09 0.293E-09
0.105E-06 0.105E-06 -.670E-09 0.557E-13 -.364E-13 -.156E-12 0.108E-18 0.271E-18 0.347E-17 -.210E-09 -.172E-09 -.481E-09
-.105E-06 -.105E-06 0.671E-09 0.417E-13 -.560E-13 -.853E-13 0.108E-18 0.251E-18 0.347E-17 0.214E-09 0.168E-09 0.444E-09
0.105E-06 0.105E-06 -.667E-09 0.568E-13 -.284E-13 0.568E-13 0.108E-18 0.271E-18 0.347E-17 -.213E-09 -.169E-09 -.428E-09
-.105E-06 -.105E-06 0.675E-09 0.426E-13 -.568E-13 0.142E-12 -.325E-18 0.339E-19 0.347E-17 0.211E-09 0.164E-09 0.461E-09
-.592E+02 0.120E+03 0.880E+02 0.639E+02 -.128E+03 -.955E+02 -.493E+01 0.870E+01 0.826E+01 0.247E+00 -.597E+00 -.640E+00
-.120E+03 -.592E+02 0.880E+02 0.128E+03 0.639E+02 -.955E+02 -.870E+01 -.493E+01 0.826E+01 0.597E+00 0.247E+00 -.640E+00
0.120E+03 0.592E+02 0.880E+02 -.128E+03 -.639E+02 -.955E+02 0.870E+01 0.493E+01 0.826E+01 -.597E+00 -.247E+00 -.640E+00
0.592E+02 -.120E+03 0.880E+02 -.639E+02 0.128E+03 -.955E+02 0.493E+01 -.870E+01 0.826E+01 -.247E+00 0.597E+00 -.640E+00
-.592E+02 0.120E+03 -.880E+02 0.639E+02 -.128E+03 0.955E+02 -.493E+01 0.870E+01 -.826E+01 0.247E+00 -.597E+00 0.640E+00
-.120E+03 -.592E+02 -.880E+02 0.128E+03 0.639E+02 0.955E+02 -.870E+01 -.493E+01 -.826E+01 0.597E+00 0.247E+00 0.640E+00
0.592E+02 -.120E+03 -.880E+02 -.639E+02 0.128E+03 0.955E+02 0.493E+01 -.870E+01 -.826E+01 -.247E+00 0.597E+00 0.640E+00
0.120E+03 0.592E+02 -.880E+02 -.128E+03 -.639E+02 0.955E+02 0.870E+01 0.493E+01 -.826E+01 -.597E+00 -.247E+00 0.640E+00
-.592E+02 0.120E+03 0.880E+02 0.639E+02 -.128E+03 -.955E+02 -.493E+01 0.870E+01 0.826E+01 0.247E+00 -.597E+00 -.640E+00
-.120E+03 -.592E+02 0.880E+02 0.128E+03 0.639E+02 -.955E+02 -.870E+01 -.493E+01 0.826E+01 0.597E+00 0.247E+00 -.640E+00
0.120E+03 0.592E+02 0.880E+02 -.128E+03 -.639E+02 -.955E+02 0.870E+01 0.493E+01 0.826E+01 -.597E+00 -.247E+00 -.640E+00
0.592E+02 -.120E+03 0.880E+02 -.639E+02 0.128E+03 -.955E+02 0.493E+01 -.870E+01 0.826E+01 -.247E+00 0.597E+00 -.640E+00
-.592E+02 0.120E+03 -.880E+02 0.639E+02 -.128E+03 0.955E+02 -.493E+01 0.870E+01 -.826E+01 0.247E+00 -.597E+00 0.640E+00
-.120E+03 -.592E+02 -.880E+02 0.128E+03 0.639E+02 0.955E+02 -.870E+01 -.493E+01 -.826E+01 0.597E+00 0.247E+00 0.640E+00
0.592E+02 -.120E+03 -.880E+02 -.639E+02 0.128E+03 0.955E+02 0.493E+01 -.870E+01 -.826E+01 -.247E+00 0.597E+00 0.640E+00
0.120E+03 0.592E+02 -.880E+02 -.128E+03 -.639E+02 0.955E+02 0.870E+01 0.493E+01 -.826E+01 -.597E+00 -.247E+00 0.640E+00
-----------------------------------------------------------------------------------------------
0.152E-11 0.865E-11 0.366E-10 -.995E-13 -.853E-13 -.142E-12 0.178E-14 0.000E+00 -.533E-14 0.108E-10 0.231E-11 0.205E-10
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.54409 2.54409 0.00000 -0.000000 -0.000000 -0.000000
2.54409 0.00000 2.87508 -0.000000 -0.000000 -0.000000
0.00000 0.00000 5.75016 -0.000000 -0.000000 -0.000000
0.00000 2.54409 8.62524 -0.000000 -0.000000 -0.000000
0.00000 0.00000 0.00000 -0.000000 -0.000000 -0.000000
0.00000 2.54409 2.87508 -0.000000 -0.000000 -0.000000
2.54409 2.54409 5.75016 -0.000000 -0.000000 -0.000000
2.54409 0.00000 8.62524 -0.000000 -0.000000 -0.000000
0.72019 3.81600 4.82704 0.061612 0.021364 0.149331
3.81628 0.72019 1.95196 -0.021364 0.061612 0.149331
1.27191 4.36800 1.95196 0.021364 -0.061612 0.149331
4.36800 1.27219 4.82704 -0.061612 -0.021364 0.149331
3.26428 3.81600 3.79821 0.061612 0.021364 -0.149331
3.81628 3.26428 0.92313 -0.021364 0.061612 -0.149331
1.82391 1.27219 3.79821 -0.061612 -0.021364 -0.149331
1.27191 1.82391 0.92313 0.021364 -0.061612 -0.149331
3.26428 1.27191 10.57720 0.061612 0.021364 0.149331
1.27219 3.26428 7.70212 -0.021364 0.061612 0.149331
3.81600 1.82391 7.70212 0.021364 -0.061612 0.149331
1.82391 3.81628 10.57720 -0.061612 -0.021364 0.149331
0.72019 1.27191 9.54837 0.061612 0.021364 -0.149331
1.27219 0.72019 6.67329 -0.021364 0.061612 -0.149331
4.36800 3.81628 9.54837 -0.061612 -0.021364 -0.149331
3.81600 4.36800 6.67329 0.021364 -0.061612 -0.149331
-----------------------------------------------------------------------------------
total drift: 0.000000 0.000000 0.000000
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -184.5369061704 eV
energy without entropy= -184.5432662720 energy(sigma->0) = -184.53902620
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 13.5 %
volume of typ 2: 17.5 %
volume of typ 3: 8.8 %
total charge
# of ion s p d tot
------------------------------------------
1 2.362 6.523 3.252 12.137
2 2.362 6.523 3.252 12.137
3 2.362 6.523 3.252 12.137
4 2.362 6.523 3.252 12.137
5 1.569 0.713 9.970 12.252
6 1.569 0.713 9.970 12.252
7 1.569 0.713 9.970 12.252
8 1.569 0.713 9.970 12.252
9 1.277 2.816 0.005 4.098
10 1.277 2.815 0.005 4.097
11 1.277 2.815 0.005 4.097
12 1.277 2.816 0.005 4.098
13 1.277 2.816 0.005 4.098
14 1.277 2.815 0.005 4.097
15 1.277 2.816 0.005 4.098
16 1.277 2.815 0.005 4.097
17 1.277 2.816 0.005 4.098
18 1.277 2.815 0.005 4.097
19 1.277 2.815 0.005 4.097
20 1.277 2.816 0.005 4.098
21 1.277 2.816 0.005 4.098
22 1.277 2.815 0.005 4.097
23 1.277 2.816 0.005 4.098
24 1.277 2.815 0.005 4.097
--------------------------------------------------
tot 36.15 73.99 52.97 163.11
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
11 -0.000 -0.000 0.000 -0.000
12 -0.000 -0.000 0.000 -0.000
13 -0.000 -0.000 0.000 -0.000
14 -0.000 -0.000 0.000 -0.000
15 -0.000 -0.000 0.000 -0.000
16 -0.000 -0.000 0.000 -0.000
17 -0.000 -0.000 0.000 -0.000
18 -0.000 -0.000 0.000 -0.000
19 -0.000 -0.000 0.000 -0.000
20 -0.000 -0.000 0.000 -0.000
21 -0.000 -0.000 0.000 -0.000
22 -0.000 -0.000 0.000 -0.000
23 -0.000 -0.000 0.000 -0.000
24 -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 78277. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 8196. kBytes
fftplans : 988. kBytes
grid : 939. kBytes
one-center: 62. kBytes
wavefun : 38092. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 934.908
User time (sec): 872.106
System time (sec): 62.803
Elapsed time (sec): 936.216
Maximum memory used (kb): 168956.
Average memory used (kb): N/A
Minor page faults: 72247
Major page faults: 0
Voluntary context switches: 2566