./Stage_1/OUTCAR.out output for 596: Bi2WO6_1_hb
Status:
finished
vasp.5.4.4.18Apr17-6-g9f103f2a35 (build May 12 2020 04:58:55) complex
MD_VERSION_INFO: Compiled 2020-05-12T11:58:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/wwolf/vasp-gpu5.4.4/13047/x86_64/src/src/build/std
from svn 13047
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.27 19:38:27
running on 64 total cores
distrk: each k-point on 64 cores, 1 groups
distr: one band on NCORES_PER_BAND= 1 cores, 64 groups
--------------------------------------------------------------------------------------------------------
INCAR:
POTCAR: PAW_PBE Bi_d 06Sep2000
POTCAR: PAW_PBE W 08Apr2002
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 !!! |
| |
| For optimal performance we recommend to set |
| NCORE= 4 - approx SQRT( number of cores) |
| NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). |
| This setting can greatly improve the performance of VASP for DFT. |
| The default, NCORE=1 might be grossly inefficient |
| on modern multi-core architectures or massively parallel machines. |
| Do your own testing !!!! |
| Unfortunately you need to use the default for GW and RPA calculations. |
| (for HF NCORE is supported but not extensively tested yet) |
| |
-----------------------------------------------------------------------------
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 W 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= 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/VAMP' (HEAR YOUR MASTER'S VOICE ...): |
| |
| You have a (more or less) 'large supercell' and for larger cells |
| it might be more efficient to use real space projection opertators |
| So 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 Bi_d 06Sep2000 :
energy of atom 1 EATOM=-1959.2045
kinetic energy error for atom= 0.0040 (will be added to EATOM!!)
PAW_PBE W 08Apr2002 :
energy of atom 2 EATOM= -204.6103
kinetic energy error for atom= 0.0014 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.0208 (will be added to EATOM!!)
POSCAR: Bi2WO6_1_hb
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 0.024 0.016 0.076- 30 2.22 31 2.28 32 2.34 26 2.46 29 2.51 28 2.53 3 3.72 3 3.72
4 3.76 4 3.76 2 3.77 2 3.77
2 0.976 0.516 0.924- 29 2.22 32 2.28 31 2.34 25 2.46 30 2.51 27 2.53 4 3.72 4 3.72
3 3.76 3 3.76 1 3.77 1 3.77
3 0.476 0.516 0.076- 32 2.22 29 2.28 30 2.34 28 2.46 31 2.51 26 2.53 1 3.72 1 3.72
2 3.76 2 3.76 4 3.77 4 3.77
4 0.524 0.016 0.924- 31 2.22 30 2.28 29 2.34 27 2.46 32 2.51 25 2.53 2 3.72 2 3.72
1 3.76 1 3.76 3 3.77 3 3.77
5 0.975 0.029 0.424- 35 2.22 34 2.28 33 2.34 13 2.47 15 2.51 36 2.51 7 3.72 7 3.72
8 3.76 8 3.76 6 3.77 6 3.77
6 0.025 0.529 0.576- 36 2.22 33 2.28 34 2.34 14 2.47 16 2.51 35 2.51 8 3.72 8 3.72
7 3.76 7 3.76 5 3.77 5 3.77
7 0.525 0.529 0.424- 33 2.22 36 2.28 35 2.34 15 2.47 13 2.51 34 2.51 5 3.72 5 3.72
6 3.76 6 3.76 8 3.77 8 3.77
8 0.475 0.029 0.576- 34 2.22 35 2.28 36 2.34 16 2.47 14 2.51 33 2.51 6 3.72 6 3.72
5 3.76 5 3.76 7 3.77 7 3.77
9 0.496 0.992 0.250- 23 1.81 19 1.82 15 1.89 28 1.89 17 2.18 21 2.19
10 0.504 0.492 0.750- 24 1.81 20 1.82 16 1.89 27 1.89 18 2.18 22 2.19
11 0.004 0.492 0.250- 21 1.81 17 1.82 13 1.89 26 1.89 19 2.18 23 2.19
12 0.996 0.992 0.750- 22 1.81 18 1.82 14 1.89 25 1.89 20 2.18 24 2.19
13 0.918 0.425 0.357- 11 1.89 5 2.47 7 2.51
14 0.082 0.925 0.643- 12 1.89 6 2.47 8 2.51
15 0.582 0.925 0.357- 9 1.89 7 2.47 5 2.51
16 0.418 0.425 0.643- 10 1.89 8 2.47 6 2.51
17 0.273 0.672 0.271- 11 1.82 9 2.18
18 0.727 0.172 0.729- 12 1.82 10 2.18
19 0.227 0.172 0.271- 9 1.82 11 2.18
20 0.773 0.672 0.729- 10 1.82 12 2.18
21 0.788 0.731 0.229- 11 1.81 9 2.19
22 0.212 0.231 0.771- 12 1.81 10 2.19
23 0.712 0.231 0.229- 9 1.81 11 2.19
24 0.288 0.731 0.771- 10 1.81 12 2.19
25 0.924 0.911 0.858- 12 1.89 2 2.46 4 2.53
26 0.076 0.411 0.142- 11 1.89 1 2.46 3 2.53
27 0.576 0.411 0.858- 10 1.89 4 2.46 2 2.53
28 0.424 0.911 0.142- 9 1.89 3 2.46 1 2.53
29 0.741 0.739 0.002- 2 2.22 3 2.28 4 2.34 1 2.51
30 0.259 0.239 0.998- 1 2.22 4 2.28 3 2.34 2 2.51
31 0.759 0.239 0.002- 4 2.22 1 2.28 2 2.34 3 2.51
32 0.241 0.739 0.998- 3 2.22 2 2.28 1 2.34 4 2.51
33 0.759 0.753 0.502- 7 2.22 6 2.28 5 2.34 8 2.51
34 0.241 0.253 0.498- 8 2.22 5 2.28 6 2.34 7 2.51
35 0.741 0.253 0.502- 5 2.22 8 2.28 7 2.34 6 2.51
36 0.259 0.753 0.498- 6 2.22 7 2.28 8 2.34 5 2.51
LATTYP: Found a simple orthorhombic cell.
ALAT = 5.5161652500
B/A-ratio = 1.0008145931
C/A-ratio = 3.0254883136
Lattice vectors:
A1 = ( 5.5161652500, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 5.5206586800, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 16.6890935000)
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
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 4 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
The point group associated with its full space group is C_2v.
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
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 4 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
The point group associated with its full space group is C_2v.
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
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 4 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The magnetic configuration has the point symmetry C_1 .
The point group associated with its full space group is C_2v.
Subroutine INISYM returns: Found 4 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Space group operators:
irot det(A) alpha n_x n_y n_z tau_x tau_y tau_z
1 1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2 -1.000000 180.000000 0.000000 0.000000 1.000000 0.500000 0.000000 0.000000
3 1.000000 180.000000 0.000000 1.000000 0.000000 0.000000 0.500000 0.000000
4 -1.000000 180.000000 1.000000 0.000000 0.000000 0.500000 0.500000 0.000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 0.000000 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
0.333333 0.333333 0.000000 4.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.060428 0.000000 0.000000 2.000000
0.000000 0.060379 0.000000 2.000000
0.060428 0.060379 0.000000 4.000000
Subroutine IBZKPT_HF returns following result:
==============================================
Found 9 k-points in 1st BZ
the following 9 k-points will be used (e.g. in the exchange kernel)
Following reciprocal coordinates: # in IRBZ
0.000000 0.000000 0.000000 0.11111111 1 t-inv F
0.333333 0.000000 0.000000 0.11111111 2 t-inv F
0.000000 0.333333 0.000000 0.11111111 3 t-inv F
0.333333 0.333333 0.000000 0.11111111 4 t-inv F
-0.333333 0.000000 0.000000 0.11111111 2 t-inv F
-0.333333 0.333333 0.000000 0.11111111 4 t-inv F
0.000000 -0.333333 0.000000 0.11111111 3 t-inv T
-0.333333 -0.333333 0.000000 0.11111111 4 t-inv T
0.333333 -0.333333 0.000000 0.11111111 4 t-inv T
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 9 number of bands NBANDS= 192
number of dos NEDOS = 301 number of ions NIONS = 36
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 98304
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 88516
dimension x,y,z NGX = 32 NGY = 32 NGZ = 96
dimension x,y,z NGXF= 64 NGYF= 64 NGZF= 192
support grid NGXF= 128 NGYF= 128 NGZF= 384
ions per type = 8 4 24
NGX,Y,Z is equivalent to a cutoff of 9.64, 9.64, 9.56 a.u.
NGXF,Y,Z is equivalent to a cutoff of 19.29, 19.27, 19.13 a.u.
SYSTEM = Bi2WO6_1_hb
POSCAR = Bi2WO6_1_hb
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 1 job : 0-new 1-cont 2-samecut
ICHARG = 0 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
METAGGA= F non-selfconsistent MetaGGA calc.
Electronic Relaxation 1
ENCUT = 520.0 eV 38.22 Ry 6.18 a.u. 10.26 10.26 31.03*2*pi/ulx,y,z
ENINI = 520.0 initial cutoff
ENAUG = 605.4 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
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 3 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps =****** mass= -0.695E-27a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 208.98183.85 16.00
Ionic Valenz
ZVAL = 15.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.46 1.30 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 288.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 0; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 58 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 = 0.13E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 14.12 95.27
Fermi-wavevector in a.u.,A,eV,Ry = 1.354728 2.560064 24.970599 1.835287
Thomas-Fermi vector in A = 2.481875
Write flags
LWAVE = T write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = T write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
EXXOEP = 0 0=HF, 1=EXX-LHF (local Hartree Fock) 2=EXX OEP
LHFCALC = T Hartree Fock is set to
LSYMGRAD= F symmetrize gradient (conserves proper symmetry)
PRECFOCK=normal Normal, Fast or Accurate (Low or Medium for compatibility)
LRHFCALC= F long range Hartree Fock
LRSCOR = F long range correlation only (use DFT for short range part)
LTHOMAS = F Thomas Fermi screening in HF
LMODELHF= F short range full HF, long range fraction AEXX
ENCUT4O = -1.0 cutoff for four orbital integrals eV
LMAXFOCK= 4 L truncation for augmentation on plane wave grid
LMAXFOCKAE= -1 L truncation for all-electron charge restoration on plane wave grid
NMAXFOCKAE= 1 number of basis functions for all-electron charge restoration
LFOCKAEDFT= F apply the AE augmentation even for DFT
NKREDX = 1 reduce k-point grid by
NKREDY = 1 reduce k-point grid by
NKREDZ = 1 reduce k-point grid by
SHIFTRED= F shift reduced grid of Gamma
HFKIDENT= F idential grid for each k-point
ODDONLY = F use only odd q-grid points
EVENONLY= F use only even q-grid points
HFALPHA = -1.0000 decay constant for conv. correction
MCALPHA = 0.0000 extent of test-charge in conv. correction in multipole expansion
AEXX = 0.2500 exact exchange contribution
HFSCREEN= 0.2000 screening length (either q_TF or 0.3 A-1)
HFSCREENC= 0.2000 screening length for correlation (either q_TF or 0.3 A-1)
HFRCUT = 0.0000 spherical cutoff for potential kernel
ALDAX = 0.7500 LDA exchange part
AGGAX = 0.7500 GGA exchange part
ALDAC = 1.0000 LDA correlation
AGGAC = 1.0000 GGA correlation
ENCUTFOCK= -1.0 apply spherical cutoff to Coloumb kernel
NBANDSGWLOW= 1 first orbital included in HF term
NBLOCK_FOCK= 64 blocking factor in FOCK_ACC
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser 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
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))
preconditioned conjugated gradient
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 48
reciprocal scheme for non local part
use partial core corrections
no Harris-corrections to forces
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Gauss-broadening in eV SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 520.00
volume of cell : 508.23
direct lattice vectors reciprocal lattice vectors
5.516165250 0.000000000 0.000000000 0.181285359 0.000000000 0.000000000
0.000000000 5.520658680 0.000000000 0.000000000 0.181137806 0.000000000
0.000000000 0.000000000 16.689093500 0.000000000 0.000000000 0.059919372
length of vectors
5.516165250 5.520658680 16.689093500 0.181285359 0.181137806 0.059919372
old parameters found on file WAVECAR:
energy-cutoff : 520.00
volume of cell : 508.23
direct lattice vectors reciprocal lattice vectors
5.516165250 0.000000000 0.000000000 0.181285359 0.000000000 0.000000000
0.000000000 5.520658680 0.000000000 0.000000000 0.181137806 0.000000000
0.000000000 0.000000000 16.689093500 0.000000000 0.000000000 0.059919372
length of vectors
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.06042845 0.00000000 0.00000000 0.222
0.00000000 0.06037927 0.00000000 0.222
0.06042845 0.06037927 0.00000000 0.444
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 0.00000000 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.444
position of ions in fractional coordinates (direct lattice)
0.02421955 0.01571353 0.07637496
0.97578045 0.51571353 0.92362504
0.47578045 0.51571353 0.07637496
0.52421955 0.01571353 0.92362504
0.97547160 0.02916148 0.42354869
0.02452840 0.52916148 0.57645131
0.52452840 0.52916148 0.42354869
0.47547160 0.02916148 0.57645131
0.49566784 0.99178006 0.24982232
0.50433216 0.49178006 0.75017768
0.00433216 0.49178006 0.24982232
0.99566784 0.99178006 0.75017768
0.91819907 0.42535573 0.35692415
0.08180093 0.92535573 0.64307585
0.58180093 0.92535573 0.35692415
0.41819907 0.42535573 0.64307585
0.27291264 0.67238895 0.27082566
0.72708736 0.17238895 0.72917434
0.22708736 0.17238895 0.27082566
0.77291264 0.67238895 0.72917434
0.78829765 0.73130895 0.22912121
0.21170235 0.23130895 0.77087879
0.71170235 0.23130895 0.22912121
0.28829765 0.73130895 0.77087879
0.92421944 0.91088329 0.85760333
0.07578056 0.41088329 0.14239667
0.57578056 0.41088329 0.85760333
0.42421944 0.91088329 0.14239667
0.74102221 0.73897949 0.00205425
0.25897779 0.23897949 0.99794575
0.75897779 0.23897949 0.00205425
0.24102221 0.73897949 0.99794575
0.75915617 0.75292853 0.50197967
0.24084383 0.25292853 0.49802033
0.74084383 0.25292853 0.50197967
0.25915617 0.75292853 0.49802033
position of ions in cartesian coordinates (Angst):
0.13359904 0.08674904 1.27462885
5.38256621 2.84707838 15.41446465
2.62448358 2.84707838 1.27462885
2.89168167 0.08674904 15.41446465
5.38086254 0.16099058 7.06864369
0.13530271 2.92131992 9.62044981
2.89338533 2.92131992 7.06864369
2.62277992 0.16099058 9.62044981
2.73418571 5.47527920 4.16930806
2.78197954 2.71494986 12.51978544
0.02389691 2.71494986 4.16930806
5.49226834 5.47527920 12.51978544
5.06493780 2.34824380 5.95674051
0.45122745 5.10857314 10.73235299
3.20931007 5.10857314 5.95674051
2.30685518 2.34824380 10.73235299
1.50543122 3.71202989 4.51983476
4.01073403 0.95170055 12.16925874
1.25265140 0.95170055 4.51983476
4.26351385 3.71202989 12.16925874
4.34838010 4.03730710 3.82382530
1.16778515 1.27697776 12.86526820
3.92586777 1.27697776 3.82382530
1.59029748 4.03730710 12.86526820
5.09814716 5.02867574 14.31262216
0.41801809 2.26834640 2.37647134
3.17610072 2.26834640 14.31262216
2.34006453 5.02867574 2.37647134
4.08760096 4.07965354 0.03428357
1.42856429 1.31932420 16.65480993
4.18664691 1.31932420 0.03428357
1.32951834 4.07965354 16.65480993
4.18763088 4.15666142 8.37758565
1.32853437 1.39633208 8.31150785
4.08661699 1.39633208 8.37758565
1.42954826 4.15666142 8.31150785
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 13703
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 13672
k-point 3 : 0.0000 0.3333 0.0000 plane waves: 13668
k-point 4 : 0.3333 0.3333 0.0000 plane waves: 13698
maximum and minimum number of plane-waves per node : 13703 13668
maximum number of plane-waves: 13703
maximum index in each direction:
IXMAX= 10 IYMAX= 10 IZMAX= 31
IXMIN= -10 IYMIN= -10 IZMIN= -31
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 42 to avoid them
WARNING: aliasing errors must be expected set NGY to 42 to avoid them
WARNING: aliasing errors must be expected set NGZ to 126 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
Radii for the augmentation spheres in the non-local exchange
for species 1 augmentation radius 1.357 (default was 1.086)
energy cutoff for augmentation 2080.0
for species 2 augmentation radius 1.478 (default was 1.182)
energy cutoff for augmentation 2080.0
for species 3 augmentation radius 0.902 (default was 0.722)
energy cutoff for augmentation 2080.0
Maximum index for augmentation-charges in exchange 2621
SETUP_FOCK is finished
total amount of memory used by VASP MPI-rank0 99267. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 31703. kBytes
fftplans : 2232. kBytes
grid : 8987. kBytes
one-center: 1119. kBytes
HF : 194. kBytes
nonlr-proj: 8667. kBytes
wavefun : 16365. kBytes
INWAV: cpu time 2.7829: real time 2.7894
Broyden mixing: mesh for mixing (old mesh)
NGX = 21 NGY = 21 NGZ = 63
(NGX = 64 NGY = 64 NGZ =192)
gives a total of 27783 points
charge density for first step will be calculated from the start-wavefunctions
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 2345 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
initial charge from wavefunction
First call to EWALD: gamma= 0.222
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
FEWALD: cpu time 0.0054: real time 0.0054
--------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 0.1820: real time 0.1839
SETDIJ: cpu time 0.3831: real time 0.3988
TRIAL : cpu time 1003.6583: real time 1006.9384
CORREC: cpu time 999.2224: real time 1003.5635
CHARGE: cpu time 0.6643: real time 0.6652
--------------------------------------------
LOOP: cpu time 2004.1385: real time 2011.7790
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3229699E+03 (-0.1003408E+01)
number of electron 288.0000007 magnetization 0.0000000
augmentation part 64.8431393 magnetization 0.0000060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1108.26457956
Ewald energy TEWEN = -20534.67687663
-Hartree energ DENC = -7248.39789928
-exchange EXHF = 763.35905461
-V(xc)+E(xc) XCENC = 671.47022364
PAW double counting = 30632.20134668 -30183.57959158
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -2319.09811703
atomic energy EATOM = 26787.48742209
---------------------------------------------------
free energy TOTEN = -322.96985793 eV
energy without entropy = -322.96985793 energy(sigma->0) = -322.96985793
exchange ACFDT corr. = -0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
POTLOK: cpu time 0.2338: real time 0.2351
SETDIJ: cpu time 0.3960: real time 0.3963
TRIAL : cpu time 1000.6108: real time 1003.3761
CORREC: cpu time 995.6347: real time 998.0703
CHARGE: cpu time 0.6658: real time 0.6666
--------------------------------------------
LOOP: cpu time 1997.5465: real time 2002.7579
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1010735E+01 (-0.3873157E+00)
number of electron 288.0000007 magnetization 0.0000000
augmentation part 64.5931159 magnetization 0.0000150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1108.26457956
Ewald energy TEWEN = -20534.67687663
-Hartree energ DENC = -7287.96960572
-exchange EXHF = 765.69781727
-V(xc)+E(xc) XCENC = 673.10811071
PAW double counting = 33232.59504861 -32776.64234791
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -2291.84474071
atomic energy EATOM = 26787.48742209
---------------------------------------------------
free energy TOTEN = -323.98059272 eV
energy without entropy = -323.98059272 energy(sigma->0) = -323.98059272
exchange ACFDT corr. = -0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
POTLOK: cpu time 0.2269: real time 0.2283
SETDIJ: cpu time 0.3909: real time 0.3912
TRIAL : cpu time 999.0918: real time 1001.7199
CORREC: cpu time 993.2007: real time 996.8996
CHARGE: cpu time 0.6683: real time 0.6743
--------------------------------------------
LOOP: cpu time 1993.5844: real time 1999.9246
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3872403E+00 (-0.1489973E+00)
number of electron 288.0000007 magnetization 0.0000000
augmentation part 64.7599223 magnetization 0.0000197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1108.26457956
Ewald energy TEWEN = -20534.67687663
-Hartree energ DENC = -7253.54039688
-exchange EXHF = 765.75665858
-V(xc)+E(xc) XCENC = 672.29030435
PAW double counting = 34595.29286096 -34139.26985882
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -2325.97252628
atomic energy EATOM = 26787.48742209
---------------------------------------------------
free energy TOTEN = -324.36783306 eV
energy without entropy = -324.36783306 energy(sigma->0) = -324.36783306
exchange ACFDT corr. = -0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
POTLOK: cpu time 0.2382: real time 0.2404
SETDIJ: cpu time 0.4095: real time 0.4099
TRIAL : cpu time 1002.3017: real time 1004.9963
CORREC: cpu time 1000.0842: real time 1004.8819
CHARGE: cpu time 0.6730: real time 0.6785
--------------------------------------------
LOOP: cpu time 2003.7146: real time 2011.2210
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1500555E+00 (-0.3932370E-01)
number of electron 288.0000007 magnetization 0.0000000
augmentation part 64.8080575 magnetization -0.0000385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1108.26457956
Ewald energy TEWEN = -20534.67687663
-Hartree energ DENC = -7265.89826387
-exchange EXHF = 766.67041983
-V(xc)+E(xc) XCENC = 672.75661406
PAW double counting = 34266.07421427 -33809.16395917
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -2316.03203872
atomic energy EATOM = 26787.48742209
---------------------------------------------------
free energy TOTEN = -324.51788857 eV
energy without entropy = -324.51788857 energy(sigma->0) = -324.51788857
exchange ACFDT corr. = -0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
POTLOK: cpu time 0.3461: real time 0.3468
SETDIJ: cpu time 0.4308: real time 0.4314
TRIAL : cpu time 1006.4836: real time 1010.0517
CORREC: cpu time 1000.9439: real time 1004.5016
CHARGE: cpu time 0.6769: real time 0.6779
--------------------------------------------
LOOP: cpu time 2008.8889: real time 2016.0222
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3955636E-01 (-0.9323507E-02)
number of electron 288.0000007 magnetization 0.0000000
augmentation part 64.8341310 magnetization 0.0000088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1108.26457956
Ewald energy TEWEN = -20534.67687663
-Hartree energ DENC = -7271.81258985
-exchange EXHF = 767.18445304
-V(xc)+E(xc) XCENC = 673.11467955
PAW double counting = 34133.82816469 -33676.92009286
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -2311.02718452
atomic energy EATOM = 26787.48742209
---------------------------------------------------
free energy TOTEN = -324.55744492 eV
energy without entropy = -324.55744492 energy(sigma->0) = -324.55744492
exchange ACFDT corr. = -0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 0.3201: real time 0.3239
SETDIJ: cpu time 0.5062: real time 0.5069
TRIAL : cpu time 1005.7113: real time 1008.8567
CORREC: cpu time 997.3698: real time 1001.2107
CHARGE: cpu time 0.6649: real time 0.6660
--------------------------------------------
LOOP: cpu time 2004.5796: real time 2011.5768
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.9324563E-02 (-0.3077470E-02)
number of electron 288.0000007 magnetization 0.0000000
augmentation part 64.8452980 magnetization -0.0000312
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1108.26457956
Ewald energy TEWEN = -20534.67687663
-Hartree energ DENC = -7267.95886807
-exchange EXHF = 766.99745292
-V(xc)+E(xc) XCENC = 672.94229542
PAW double counting = 34127.10077019 -33670.19663122
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -2314.52691375
atomic energy EATOM = 26787.48742209
---------------------------------------------------
free energy TOTEN = -324.56676949 eV
energy without entropy = -324.56676949 energy(sigma->0) = -324.56676949
exchange ACFDT corr. = -0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 0.2111: real time 0.2144
SETDIJ: cpu time 0.3880: real time 0.3885
TRIAL : cpu time 1007.2519: real time 1010.4546
CORREC: cpu time 1010.0644: real time 1012.8892
CHARGE: cpu time 0.6731: real time 0.6740
--------------------------------------------
LOOP: cpu time 2018.5944: real time 2024.6324
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3081108E-02 (-0.9043249E-03)
number of electron 288.0000007 magnetization 0.0000000
augmentation part 64.8621673 magnetization -0.0000035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1108.26457956
Ewald energy TEWEN = -20534.67687663
-Hartree energ DENC = -7267.85485681
-exchange EXHF = 767.05234291
-V(xc)+E(xc) XCENC = 672.97680072
PAW double counting = 34155.99051099 -33699.08675595
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -2314.72301748
atomic energy EATOM = 26787.48742209
---------------------------------------------------
free energy TOTEN = -324.56985059 eV
energy without entropy = -324.56985059 energy(sigma->0) = -324.56985059
exchange ACFDT corr. = -0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 0.1864: real time 0.1878
SETDIJ: cpu time 0.4018: real time 0.4022
TRIAL : cpu time 1013.8549: real time 1017.3458
CORREC: cpu time 1007.1271: real time 1010.3163
CHARGE: cpu time 0.6724: real time 0.6733
--------------------------------------------
LOOP: cpu time 2022.2473: real time 2028.9357
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.8997836E-03 (-0.3360035E-03)
number of electron 288.0000007 magnetization 0.0000000
augmentation part 64.8593273 magnetization -0.0000031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1108.26457956
Ewald energy TEWEN = -20534.67687663
-Hartree energ DENC = -7268.83670279
-exchange EXHF = 767.07712223
-V(xc)+E(xc) XCENC = 673.00354100
PAW double counting = 34173.25358287 -33716.30917585
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -2313.83424287
atomic energy EATOM = 26787.48742209
---------------------------------------------------
free energy TOTEN = -324.57075038 eV
energy without entropy = -324.57075038 energy(sigma->0) = -324.57075038
exchange ACFDT corr. = -0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 0.2283: real time 0.2310
SETDIJ: cpu time 0.4010: real time 0.4016
TRIAL : cpu time 1002.2198: real time 1006.6180
CORREC: cpu time 1000.5458: real time 1003.8629
CHARGE: cpu time 0.6673: real time 0.6683
--------------------------------------------
LOOP: cpu time 2004.0684: real time 2011.7945
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3367834E-03 (-0.1305370E-03)
number of electron 288.0000007 magnetization 0.0000000
augmentation part 64.8620815 magnetization 0.0000015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1108.26457956
Ewald energy TEWEN = -20534.67687663
-Hartree energ DENC = -7268.12396411
-exchange EXHF = 767.05109236
-V(xc)+E(xc) XCENC = 672.97271958
PAW double counting = 34172.06231775 -33715.17842414
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -2314.42995363
atomic energy EATOM = 26787.48742209
---------------------------------------------------
free energy TOTEN = -324.57108716 eV
energy without entropy = -324.57108716 energy(sigma->0) = -324.57108716
exchange ACFDT corr. = -0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 0.2432: real time 0.2452
SETDIJ: cpu time 0.4032: real time 0.4037
TRIAL : cpu time 1006.5654: real time 1009.6077
CORREC: cpu time 1004.0833: real time 1007.0880
CHARGE: cpu time 0.6618: real time 0.6688
--------------------------------------------
LOOP: cpu time 2011.9658: real time 2018.0269
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1294628E-03 (-0.4090403E-04)
number of electron 288.0000007 magnetization 0.0000000
augmentation part 64.8628757 magnetization -0.0000014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1108.26457956
Ewald energy TEWEN = -20534.67687663
-Hartree energ DENC = -7268.27220946
-exchange EXHF = 767.05681300
-V(xc)+E(xc) XCENC = 672.97584527
PAW double counting = 34162.20334049 -33705.31311785
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -2314.29701309
atomic energy EATOM = 26787.48742209
---------------------------------------------------
free energy TOTEN = -324.57121662 eV
energy without entropy = -324.57121662 energy(sigma->0) = -324.57121662
exchange ACFDT corr. = -0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 0.1744: real time 0.1767
SETDIJ: cpu time 0.3883: real time 0.3888
TRIAL : cpu time 1001.8078: real time 1004.8217
CORREC: cpu time 1006.8535: real time 1009.6061
CHARGE: cpu time 0.6758: real time 0.6791
--------------------------------------------
LOOP: cpu time 2009.9053: real time 2015.6846
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4090078E-04 (-0.1291861E-04)
number of electron 288.0000007 magnetization -0.0000000
augmentation part 64.8624659 magnetization -0.0000028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1108.26457956
Ewald energy TEWEN = -20534.67687663
-Hartree energ DENC = -7268.26069538
-exchange EXHF = 767.05702667
-V(xc)+E(xc) XCENC = 672.97534066
PAW double counting = 34157.27200733 -33700.38697273
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -2314.30308911
atomic energy EATOM = 26787.48742209
---------------------------------------------------
free energy TOTEN = -324.57125752 eV
energy without entropy = -324.57125752 energy(sigma->0) = -324.57125752
exchange ACFDT corr. = -0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
POTLOK: cpu time 0.1870: real time 0.1886
SETDIJ: cpu time 0.4021: real time 0.4026
TRIAL : cpu time 1019.3468: real time 1021.7659
CORREC: cpu time 1015.2632: real time 1017.9720
CHARGE: cpu time 0.6790: real time 0.6806
--------------------------------------------
LOOP: cpu time 2035.8830: real time 2041.0202
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1294200E-04 (-0.5323811E-05)
number of electron 288.0000007 magnetization 0.0000000
augmentation part 64.8628101 magnetization 0.0000014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1108.26457956
Ewald energy TEWEN = -20534.67687663
-Hartree energ DENC = -7268.23923750
-exchange EXHF = 767.05666571
-V(xc)+E(xc) XCENC = 672.97470071
PAW double counting = 34155.87639730 -33698.99764983
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -2314.31727189
atomic energy EATOM = 26787.48742209
---------------------------------------------------
free energy TOTEN = -324.57127047 eV
energy without entropy = -324.57127047 energy(sigma->0) = -324.57127047
exchange ACFDT corr. = -0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
POTLOK: cpu time 0.2120: real time 0.2141
SETDIJ: cpu time 0.3960: real time 0.3966
TRIAL : cpu time 1015.7761: real time 1018.5298
CORREC: cpu time 991.4304: real time 994.4881
EDDIAG: cpu time 992.1818: real time 996.2861
CHARGE: cpu time 0.6681: real time 0.6748
--------------------------------------------
LOOP: cpu time 3000.6703: real time 3010.6009
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4891317E-05 (-0.9573928E-06)
number of electron 288.0000007 magnetization 0.0000000
augmentation part 64.8624702 magnetization -0.0000006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1108.26457956
Ewald energy TEWEN = -20534.67687663
-Hartree energ DENC = -7268.29772782
-exchange EXHF = 767.05659089
-V(xc)+E(xc) XCENC = 672.97603772
PAW double counting = 34155.81318126 -33698.93343385
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -2314.26182834
atomic energy EATOM = 26787.48742209
---------------------------------------------------
free energy TOTEN = -324.57127536 eV
energy without entropy = -324.57127536 energy(sigma->0) = -324.57127536
exchange ACFDT corr. = -0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
average scaling for gradient 0.9124
average (electrostatic) potential at core
the test charge radii are 1.0856 1.1823 0.7215
(the norm of the test charge is 1.0000)
1 -99.4822 2 -99.4822 3 -99.4822 4 -99.4822 5 -99.4405
6 -99.4405 7 -99.4405 8 -99.4405 9 -38.4213 10 -38.4213
11 -38.4213 12 -38.4213 13 -63.2574 14 -63.2574 15 -63.2574
16 -63.2574 17 -63.9446 18 -63.9446 19 -63.9446 20 -63.9446
21 -64.0094 22 -64.0094 23 -64.0094 24 -64.0094 25 -63.2280
26 -63.2280 27 -63.2280 28 -63.2280 29 -63.2055 30 -63.2055
31 -63.2055 32 -63.2055 33 -63.1587 34 -63.1587 35 -63.1587
36 -63.1587
E-fermi : 3.8316 XC(G=0): -8.7759 alpha+bet :-11.5096
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.9215 1.00000
2 -19.9188 1.00000
3 -19.9155 1.00000
4 -19.8821 1.00000
5 -19.8762 1.00000
6 -19.8751 1.00000
7 -19.6962 1.00000
8 -19.6867 1.00000
9 -19.6775 1.00000
10 -19.6715 1.00000
11 -19.6565 1.00000
12 -19.6504 1.00000
13 -19.6500 1.00000
14 -19.6451 1.00000
15 -19.6437 1.00000
16 -19.6377 1.00000
17 -19.6282 1.00000
18 -19.6217 1.00000
19 -19.6140 1.00000
20 -19.6086 1.00000
21 -19.6070 1.00000
22 -19.6026 1.00000
23 -19.5986 1.00000
24 -19.5930 1.00000
25 -19.5916 1.00000
26 -19.5839 1.00000
27 -19.5832 1.00000
28 -19.5818 1.00000
29 -19.5817 1.00000
30 -19.5734 1.00000
31 -19.5673 1.00000
32 -19.5632 1.00000
33 -19.5566 1.00000
34 -19.5524 1.00000
35 -19.5481 1.00000
36 -19.5452 1.00000
37 -19.5444 1.00000
38 -19.5425 1.00000
39 -19.5276 1.00000
40 -19.5244 1.00000
41 -16.7293 1.00000
42 -16.5594 1.00000
43 -16.5276 1.00000
44 -16.3532 1.00000
45 -15.8508 1.00000
46 -15.8503 1.00000
47 -15.4052 1.00000
48 -15.3828 1.00000
49 -15.3054 1.00000
50 -15.1969 1.00000
51 -15.1929 1.00000
52 -15.1472 1.00000
53 -15.0440 1.00000
54 -15.0148 1.00000
55 -14.9789 1.00000
56 -14.8675 1.00000
57 -14.5855 1.00000
58 -14.5756 1.00000
59 -14.5609 1.00000
60 -14.4253 1.00000
61 -14.4008 1.00000
62 -14.2222 1.00000
63 -13.8621 1.00000
64 -13.8196 1.00000
65 -6.6836 1.00000
66 -6.6395 1.00000
67 -6.5507 1.00000
68 -6.5216 1.00000
69 -6.4331 1.00000
70 -6.2480 1.00000
71 -4.0807 1.00000
72 -3.7399 1.00000
73 -3.5075 1.00000
74 -3.5018 1.00000
75 -3.4727 1.00000
76 -3.4715 1.00000
77 -2.4851 1.00000
78 -2.4632 1.00000
79 -2.2534 1.00000
80 -2.0983 1.00000
81 -2.0688 1.00000
82 -2.0084 1.00000
83 -1.8352 1.00000
84 -1.5708 1.00000
85 -1.3021 1.00000
86 -1.1462 1.00000
87 -1.1215 1.00000
88 -1.0599 1.00000
89 -0.9994 1.00000
90 -0.8550 1.00000
91 -0.7619 1.00000
92 -0.5701 1.00000
93 -0.4142 1.00000
94 -0.2273 1.00000
95 -0.1997 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
-15.985 -0.014 0.001 -0.029 -0.002 2.615 0.007 -0.001
-0.014 -15.984 -0.014 -0.002 0.007 0.007 2.616 0.007
0.001 -0.014 -16.020 -0.010 0.004 -0.001 0.007 2.635
-0.029 -0.002 -0.010 -15.992 -0.005 0.014 0.001 0.005
-0.002 0.007 0.004 -0.005 -16.006 0.001 -0.004 -0.003
2.615 0.007 -0.001 0.014 0.001 6.526 -0.003 0.000
0.007 2.616 0.007 0.001 -0.004 -0.003 6.526 -0.003
-0.001 0.007 2.635 0.005 -0.003 0.000 -0.003 6.524
0.014 0.001 0.005 2.621 0.003 -0.005 -0.000 -0.002
0.001 -0.004 -0.003 0.003 2.625 -0.000 0.004 0.001
0.003 -0.009 0.006 -0.008 0.001 0.001 0.006 0.004
-0.004 0.014 -0.008 0.013 -0.001 -0.001 -0.010 -0.005
0.010 -0.026 -0.005 0.000 -0.010 -0.001 0.004 -0.000
0.000 0.011 -0.025 0.010 -0.000 -0.000 -0.002 -0.000
0.010 0.000 -0.005 -0.027 0.009 -0.001 -0.000 0.000
0.016 -0.043 -0.009 0.001 -0.015 -0.000 0.002 -0.002
0.001 0.018 -0.039 0.016 -0.001 -0.000 -0.001 -0.007
0.017 0.001 -0.008 -0.045 0.014 0.000 -0.000 -0.001
pseudopotential strength for first ion, spin component: 2
-15.985 -0.014 0.001 -0.029 -0.002 2.615 0.007 -0.001
-0.014 -15.984 -0.014 -0.002 0.007 0.007 2.616 0.007
0.001 -0.014 -16.020 -0.010 0.004 -0.001 0.007 2.635
-0.029 -0.002 -0.010 -15.992 -0.005 0.014 0.001 0.005
-0.002 0.007 0.004 -0.005 -16.006 0.001 -0.004 -0.003
2.615 0.007 -0.001 0.014 0.001 6.526 -0.003 0.000
0.007 2.616 0.007 0.001 -0.004 -0.003 6.526 -0.003
-0.001 0.007 2.635 0.005 -0.003 0.000 -0.003 6.524
0.014 0.001 0.005 2.621 0.003 -0.005 -0.000 -0.002
0.001 -0.004 -0.003 0.003 2.625 -0.000 0.004 0.001
0.003 -0.009 0.006 -0.008 0.001 0.001 0.006 0.004
-0.004 0.014 -0.008 0.013 -0.001 -0.001 -0.010 -0.005
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORLOC: cpu time 0.0118: real time 0.0118
FORHF : cpu time 3963.3104: real time 3970.4386
FORNL : cpu time 2.7521: real time 2.7563
STRESS: cpu time 15.7861: real time 15.8093
FORCOR: cpu time 0.1614: real time 0.1639
OFIELD: cpu time 0.0005: real time 0.0005
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 2.3100
VDW_A1 = 0.3830
VDW_A2 = 5.6850
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -10.15817
E6 (eV) : -3.5860
E8 (eV) : -6.5721
% E8 : 64.70
FORVDW: cpu time 0.5235: real time 0.5337
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1108.26458 1108.26458 1108.26458
Ewald -6272.50925 -6043.93561 -8218.31156 -0.00000 0.00000 -0.00000
Hartree 2891.19392 3099.90253 1277.17364 -0.00000 -0.00000 -0.00001
E(xc) -1072.22060 -1070.60292 -1074.56637 0.00000 -0.00000 -0.00000
Local -2320.09533 -2766.49009 1225.02555 0.00000 0.00001 0.00001
n-local 1153.89447 1148.21081 1158.68955 -0.13206 0.00001 0.00000
augment 1182.82477 1184.91225 1176.32723 -0.00000 0.00001 -0.00000
Kinetic 4554.02666 4566.82449 4571.25688 -0.03128 -0.00000 0.00000
Fock -1243.09913 -1243.15178 -1242.32938 0.02868 0.00000 -0.00000
vdW -10.19335 -10.16676 -10.05560 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -27.91325 -26.23251 -28.52548 0.00000 0.00000 0.00000
in kB -87.99542 -82.69695 -89.92547 0.00000 0.00000 0.00000
external pressure = -86.87 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 520.00
volume of cell : 508.23
direct lattice vectors reciprocal lattice vectors
5.516165250 0.000000000 0.000000000 0.181285359 0.000000000 0.000000000
0.000000000 5.520658680 0.000000000 0.000000000 0.181137806 0.000000000
0.000000000 0.000000000 16.689093500 0.000000000 0.000000000 0.059919372
length of vectors
5.516165250 5.520658680 16.689093500 0.181285359 0.181137806 0.059919372
FORCES acting on ions:
Electron-Ion Ewald-Force Non-Local-Force
-----------------------------------------------------------------------------------------------
0.104E+03 0.713E+02 -.394E+03 -.109E+03 -.773E+02 0.408E+03 0.535E+01 0.607E+01 -.140E+02
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0.104E+03 0.713E+02 0.394E+03 -.109E+03 -.773E+02 -.408E+03 0.535E+01 0.607E+01 0.140E+02
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0.106E+03 0.750E+02 -.385E+03 -.112E+03 -.811E+02 0.399E+03 0.561E+01 0.605E+01 -.137E+02
0.106E+03 0.750E+02 0.385E+03 -.112E+03 -.811E+02 -.399E+03 0.561E+01 0.605E+01 0.137E+02
-.106E+03 0.750E+02 -.385E+03 0.112E+03 -.811E+02 0.399E+03 -.561E+01 0.605E+01 -.137E+02
-.426E+01 0.719E+01 -.842E+00 0.420E+01 -.736E+01 0.868E+00 0.768E-01 0.912E-01 -.249E-01
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0.426E+01 0.719E+01 -.842E+00 -.420E+01 -.736E+01 0.868E+00 -.768E-01 0.912E-01 -.249E-01
-.426E+01 0.719E+01 0.842E+00 0.420E+01 -.736E+01 -.868E+00 0.768E-01 0.912E-01 0.249E-01
-.353E+02 -.413E+02 0.904E+02 0.335E+02 0.408E+02 -.735E+02 0.176E+01 0.539E+00 -.154E+02
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0.371E+02 -.367E+02 0.924E+02 -.361E+02 0.356E+02 -.755E+02 -.105E+01 0.106E+01 -.155E+02
-.371E+02 -.367E+02 -.924E+02 0.361E+02 0.356E+02 0.755E+02 0.105E+01 0.106E+01 0.155E+02
-.281E+01 -.146E+02 -.576E+02 0.341E+01 0.189E+02 0.621E+02 -.519E+00 -.393E+01 -.411E+01
0.281E+01 -.146E+02 0.576E+02 -.341E+01 0.189E+02 -.621E+02 0.519E+00 -.393E+01 0.411E+01
0.281E+01 -.146E+02 -.576E+02 -.341E+01 0.189E+02 0.621E+02 0.519E+00 -.393E+01 -.411E+01
-.281E+01 -.146E+02 0.576E+02 0.341E+01 0.189E+02 -.621E+02 -.519E+00 -.393E+01 0.411E+01
0.287E+01 -.144E+02 -.589E+02 -.346E+01 0.186E+02 0.636E+02 0.501E+00 -.385E+01 -.421E+01
-.287E+01 -.144E+02 0.589E+02 0.346E+01 0.186E+02 -.636E+02 -.501E+00 -.385E+01 0.421E+01
-.287E+01 -.144E+02 -.589E+02 0.346E+01 0.186E+02 0.636E+02 -.501E+00 -.385E+01 -.421E+01
0.287E+01 -.144E+02 0.589E+02 -.346E+01 0.186E+02 -.636E+02 0.501E+00 -.385E+01 0.421E+01
-----------------------------------------------------------------------------------------------
-.272E-06 0.500E+02 -.288E-04 0.693E-13 0.426E-13 0.533E-12 -.344E-14 -.375E+02 0.888E-15
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.13360 0.08675 1.27463 0.142688 0.273540 -0.486875
5.38257 2.84708 15.41446 -0.142688 0.273540 0.486875
2.62448 2.84708 1.27463 -0.142688 0.273540 -0.486875
2.89168 0.08675 15.41446 0.142688 0.273540 0.486875
5.38086 0.16099 7.06864 -0.158943 0.266870 0.501406
0.13530 2.92132 9.62045 0.158943 0.266870 -0.501406
2.89339 2.92132 7.06864 0.158943 0.266870 0.501406
2.62278 0.16099 9.62045 -0.158943 0.266870 -0.501406
2.73419 5.47528 4.16931 -0.067767 0.609912 0.009519
2.78198 2.71495 12.51979 0.067767 0.609912 -0.009519
0.02390 2.71495 4.16931 0.067767 0.609912 0.009519
5.49227 5.47528 12.51979 -0.067767 0.609912 -0.009519
5.06494 2.34824 5.95674 0.183722 0.091904 -0.784627
0.45123 5.10857 10.73235 -0.183722 0.091904 0.784627
3.20931 5.10857 5.95674 -0.183722 0.091904 -0.784627
2.30686 2.34824 10.73235 0.183722 0.091904 0.784627
1.50543 3.71203 4.51983 -0.657956 -0.348252 -0.217837
4.01073 0.95170 12.16926 0.657956 -0.348252 0.217837
1.25265 0.95170 4.51983 0.657956 -0.348252 -0.217837
4.26351 3.71203 12.16926 -0.657956 -0.348252 0.217837
4.34838 4.03731 3.82383 0.486453 -0.634376 0.198277
1.16779 1.27698 12.86527 -0.486453 -0.634376 -0.198277
3.92587 1.27698 3.82383 -0.486453 -0.634376 0.198277
1.59030 4.03731 12.86527 0.486453 -0.634376 -0.198277
5.09815 5.02868 14.31262 0.141094 0.128518 -0.780332
0.41802 2.26835 2.37647 -0.141094 0.128518 0.780332
3.17610 2.26835 14.31262 -0.141094 0.128518 -0.780332
2.34006 5.02868 2.37647 0.141094 0.128518 0.780332
4.08760 4.07965 0.03428 -0.003768 -0.195163 -0.222935
1.42856 1.31932 16.65481 0.003768 -0.195163 0.222935
4.18665 1.31932 0.03428 0.003768 -0.195163 -0.222935
1.32952 4.07965 16.65481 -0.003768 -0.195163 0.222935
4.18763 4.15666 8.37759 -0.001522 -0.192953 -0.225596
1.32853 1.39633 8.31151 0.001522 -0.192953 0.225596
4.08662 1.39633 8.37759 0.001522 -0.192953 -0.225596
1.42955 4.15666 8.31151 -0.001522 -0.192953 0.225596
-----------------------------------------------------------------------------------
total drift: -0.000000 0.002273 -0.000029
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -334.7294454031 eV
energy without entropy= -334.7294454031 energy(sigma->0) = -334.72944540
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.5819: real time 0.5827
--------------------------------------------------------------------------------------------------------
writing wavefunctions
LOOP+: cpu time31103.5725: real time31200.3593
4ORBIT: cpu time 0.0000: real time 0.0000
volume of typ 1: 20.5 %
volume of typ 2: 7.2 %
volume of typ 3: 7.7 %
total charge
# of ion s p d tot
------------------------------------------
1 1.529 0.769 9.970 12.268
2 1.529 0.769 9.970 12.267
3 1.529 0.769 9.970 12.267
4 1.529 0.769 9.970 12.268
5 1.530 0.768 9.970 12.268
6 1.529 0.769 9.971 12.268
7 1.529 0.769 9.971 12.268
8 1.530 0.768 9.970 12.268
9 0.315 0.404 2.600 3.320
10 0.315 0.404 2.600 3.319
11 0.315 0.404 2.600 3.319
12 0.315 0.404 2.600 3.320
13 1.267 2.824 0.004 4.095
14 1.267 2.825 0.004 4.097
15 1.267 2.825 0.004 4.097
16 1.267 2.824 0.004 4.095
17 1.263 2.842 0.005 4.110
18 1.260 2.862 0.005 4.126
19 1.260 2.862 0.005 4.126
20 1.263 2.842 0.005 4.110
21 1.261 2.857 0.005 4.123
22 1.264 2.839 0.005 4.108
23 1.264 2.839 0.005 4.108
24 1.261 2.857 0.005 4.123
25 1.267 2.823 0.004 4.094
26 1.267 2.824 0.004 4.096
27 1.267 2.824 0.004 4.096
28 1.267 2.823 0.004 4.094
29 1.266 2.816 0.003 4.084
30 1.266 2.815 0.003 4.084
31 1.266 2.815 0.003 4.084
32 1.266 2.816 0.003 4.084
33 1.266 2.815 0.003 4.084
34 1.266 2.815 0.003 4.084
35 1.266 2.815 0.003 4.084
36 1.266 2.815 0.003 4.084
--------------------------------------------------
tot 43.86 75.68 90.25 209.79
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
25 -0.000 0.000 -0.000 0.000
26 -0.000 0.000 -0.000 0.000
27 -0.000 0.000 -0.000 -0.000
28 -0.000 -0.000 -0.000 -0.000
29 -0.000 0.000 0.000 0.000
30 -0.000 0.000 0.000 0.000
31 0.000 0.000 0.000 0.000
32 -0.000 0.000 0.000 0.000
33 -0.000 -0.000 0.000 -0.000
34 -0.000 -0.000 0.000 -0.000
35 -0.000 -0.000 0.000 -0.000
36 -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 114207. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 31703. kBytes
fftplans : 2232. kBytes
grid : 8987. kBytes
one-center: 1119. kBytes
HF : 194. kBytes
nonlr-proj: 23607. kBytes
wavefun : 16365. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 31152.891
User time (sec): 30693.442
System time (sec): 459.449
Elapsed time (sec): 31250.606
Maximum memory used (kb): 578336.
Average memory used (kb): 0.
Minor page faults: 32717030
Major page faults: 0
Voluntary context switches: 35152