./Stage_1/OUTCAR.out output for 594: Bi2WO6_1_sp
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 11:50:30
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_sv 04Sep2015
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_sv 04Sep2015
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
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 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_sv 04Sep2015 :
energy of atom 2 EATOM=-1865.5791
kinetic energy error for atom= 0.0026 (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_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 0.024 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
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 256
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_sp
POSCAR = Bi2WO6_1_sp
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 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 = 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 =****** 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 14.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.46 1.30 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 320.0000 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 = 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 = 0.98E-08 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 = 1.403151 2.651572 26.787609 1.968834
Thomas-Fermi vector in A = 2.525842
Write flags
LWAVE = F 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
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
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
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
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 96
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
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
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)
total amount of memory used by VASP MPI-rank0 81315. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 31703. kBytes
fftplans : 2232. kBytes
grid : 8987. kBytes
one-center: 1119. kBytes
wavefun : 7274. kBytes
INWAV: cpu time 0.0000: real time 0.0002
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
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 320.0000000 magnetization 36.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 2345 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
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 0.0027: real time 0.0036
--------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 0.1113: real time 0.1193
SETDIJ: cpu time 0.1913: real time 0.1914
EDDAV: cpu time 17.6457: real time 17.6851
--------------------------------------------
LOOP: cpu time 17.9514: real time 17.9990
eigenvalue-minimisations : 4160
total energy-change (2. order) : 0.3618385E+04 (-0.1690056E+05)
number of electron 320.0000000 magnetization 36.0000000
augmentation part 320.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.36653879
Ewald energy TEWEN = -25319.96418963
-Hartree energ DENC = -8177.65526825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1288.42180910
PAW double counting = 27569.65103807 -27285.99562387
entropy T*S EENTRO = -0.00597679
eigenvalues EBANDS = 675.06505908
atomic energy EATOM = 33512.50159304
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3618.38497954 eV
energy without entropy = 3618.39095633 energy(sigma->0) = 3618.38796794
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
EDDAV: cpu time 17.3716: real time 17.3931
--------------------------------------------
LOOP: cpu time 17.3701: real time 17.3915
eigenvalue-minimisations : 4096
total energy-change (2. order) :-0.3539297E+04 (-0.3345890E+04)
number of electron 320.0000000 magnetization 36.0000000
augmentation part 320.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.36653879
Ewald energy TEWEN = -25319.96418963
-Hartree energ DENC = -8177.65526825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1288.42180910
PAW double counting = 27569.65103807 -27285.99562387
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -2864.23759918
atomic energy EATOM = 33512.50159304
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 79.08829807 eV
energy without entropy = 79.08829807 energy(sigma->0) = 79.08829807
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
EDDAV: cpu time 21.4415: real time 21.4573
--------------------------------------------
LOOP: cpu time 21.4413: real time 21.4571
eigenvalue-minimisations : 5120
total energy-change (2. order) :-0.3786611E+03 (-0.3719015E+03)
number of electron 320.0000000 magnetization 36.0000000
augmentation part 320.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.36653879
Ewald energy TEWEN = -25319.96418963
-Hartree energ DENC = -8177.65526825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1288.42180910
PAW double counting = 27569.65103807 -27285.99562387
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -3242.89871075
atomic energy EATOM = 33512.50159304
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -299.57281350 eV
energy without entropy = -299.57281350 energy(sigma->0) = -299.57281350
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
EDDAV: cpu time 19.2696: real time 19.2746
--------------------------------------------
LOOP: cpu time 19.2698: real time 19.2747
eigenvalue-minimisations : 4608
total energy-change (2. order) :-0.1176362E+02 (-0.1175236E+02)
number of electron 320.0000000 magnetization 36.0000000
augmentation part 320.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.36653879
Ewald energy TEWEN = -25319.96418963
-Hartree energ DENC = -8177.65526825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1288.42180910
PAW double counting = 27569.65103807 -27285.99562387
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -3254.66233177
atomic energy EATOM = 33512.50159304
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -311.33643452 eV
energy without entropy = -311.33643452 energy(sigma->0) = -311.33643452
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
EDDAV: cpu time 25.2769: real time 25.2776
CHARGE: cpu time 0.4802: real time 0.4810
MIXING: cpu time 0.0082: real time 0.0083
--------------------------------------------
LOOP: cpu time 25.7637: real time 25.7652
eigenvalue-minimisations : 6208
total energy-change (2. order) :-0.3220383E+00 (-0.3220293E+00)
number of electron 320.0000009 magnetization 28.8492881
augmentation part 81.9670066 magnetization 29.4091310
Broyden mixing:
rms(total) = 0.10194E+02 rms(broyden)= 0.10194E+02
rms(prec ) = 0.10523E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.36653879
Ewald energy TEWEN = -25319.96418963
-Hartree energ DENC = -8177.65526825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1288.42180910
PAW double counting = 27569.65103807 -27285.99562387
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -3254.98437009
atomic energy EATOM = 33512.50159304
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -311.65847284 eV
energy without entropy = -311.65847284 energy(sigma->0) = -311.65847284
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 0.1159: real time 0.1169
SETDIJ: cpu time 0.1663: real time 0.1663
EDDIAG: cpu time 1.5180: real time 1.5181
RMM-DIIS: cpu time 13.0167: real time 13.0170
ORTHCH: cpu time 0.4807: real time 0.4819
CHARGE: cpu time 0.4512: real time 0.4529
MIXING: cpu time 0.0128: real time 0.0128
--------------------------------------------
LOOP: cpu time 15.7617: real time 15.7659
eigenvalue-minimisations : 5116
total energy-change (2. order) : 0.7997099E+02 (-0.2172147E+02)
number of electron 320.0000008 magnetization 22.9462670
augmentation part 78.8281406 magnetization 21.6679156
Broyden mixing:
rms(total) = 0.28910E+01 rms(broyden)= 0.28900E+01
rms(prec ) = 0.29872E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0375
1.0375
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.36653879
Ewald energy TEWEN = -25319.96418963
-Hartree energ DENC = -8405.61593068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1324.83455090
PAW double counting = 31829.60943033 -31548.95861680
entropy T*S EENTRO = -0.00000764
eigenvalues EBANDS = -2980.46084616
atomic energy EATOM = 33512.50159304
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -231.68747785 eV
energy without entropy = -231.68747021 energy(sigma->0) = -231.68747403
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 0.1346: real time 0.1394
SETDIJ: cpu time 0.1434: real time 0.1434
EDDIAG: cpu time 1.7160: real time 1.7176
RMM-DIIS: cpu time 13.8039: real time 13.8038
ORTHCH: cpu time 0.5927: real time 0.5927
CHARGE: cpu time 0.4745: real time 0.4761
MIXING: cpu time 0.0077: real time 0.0077
--------------------------------------------
LOOP: cpu time 16.8728: real time 16.8807
eigenvalue-minimisations : 5558
total energy-change (2. order) : 0.2904010E+01 (-0.1453189E+01)
number of electron 320.0000009 magnetization 15.0957505
augmentation part 79.0135204 magnetization 14.0405827
Broyden mixing:
rms(total) = 0.25813E+01 rms(broyden)= 0.25813E+01
rms(prec ) = 0.26119E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0186
1.3984 0.6387
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.36653879
Ewald energy TEWEN = -25319.96418963
-Hartree energ DENC = -8398.07434876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1318.86633575
PAW double counting = 34214.92207136 -33933.10819378
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -2980.29327435
atomic energy EATOM = 33512.50159304
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -228.78346757 eV
energy without entropy = -228.78346757 energy(sigma->0) = -228.78346757
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 0.1148: real time 0.1165
SETDIJ: cpu time 0.1652: real time 0.1652
EDDIAG: cpu time 1.5227: real time 1.5227
RMM-DIIS: cpu time 12.8139: real time 12.8142
ORTHCH: cpu time 1.1692: real time 1.1692
CHARGE: cpu time 0.6709: real time 0.6726
MIXING: cpu time 0.0236: real time 0.0236
--------------------------------------------
LOOP: cpu time 16.4802: real time 16.4841
eigenvalue-minimisations : 4949
total energy-change (2. order) :-0.1597578E+02 (-0.1109517E+01)
number of electron 320.0000008 magnetization 10.2268153
augmentation part 78.7677855 magnetization 9.4589295
Broyden mixing:
rms(total) = 0.83409E+00 rms(broyden)= 0.83406E+00
rms(prec ) = 0.84305E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3131
2.2785 1.0036 0.6571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.36653879
Ewald energy TEWEN = -25319.96418963
-Hartree energ DENC = -8416.74886429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1313.28782499
PAW double counting = 37439.47830684 -37162.01804193
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -2967.66241644
atomic energy EATOM = 33512.50159304
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -244.75924863 eV
energy without entropy = -244.75924863 energy(sigma->0) = -244.75924863
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 0.2006: real time 0.2219
SETDIJ: cpu time 0.2936: real time 0.2936
EDDIAG: cpu time 2.9479: real time 2.9479
RMM-DIIS: cpu time 21.3566: real time 21.3578
ORTHCH: cpu time 1.1065: real time 1.1065
CHARGE: cpu time 0.6262: real time 0.6285
MIXING: cpu time 0.0172: real time 0.0172
--------------------------------------------
LOOP: cpu time 26.5485: real time 26.5733
eigenvalue-minimisations : 4997
total energy-change (2. order) :-0.1191958E+02 (-0.1059163E+01)
number of electron 320.0000008 magnetization 7.6459980
augmentation part 78.7151051 magnetization 7.1700431
Broyden mixing:
rms(total) = 0.54840E+00 rms(broyden)= 0.54837E+00
rms(prec ) = 0.55635E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2729
2.3328 1.3797 0.7353 0.6439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.36653879
Ewald energy TEWEN = -25319.96418963
-Hartree energ DENC = -8405.97540159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1308.13719147
PAW double counting = 38398.10580299 -38122.09633396
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -2983.75402831
atomic energy EATOM = 33512.50159304
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -256.67882719 eV
energy without entropy = -256.67882719 energy(sigma->0) = -256.67882719
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 0.1966: real time 0.1970
SETDIJ: cpu time 0.2853: real time 0.2853
EDDIAG: cpu time 2.8314: real time 2.8314
RMM-DIIS: cpu time 21.4649: real time 21.4650
ORTHCH: cpu time 1.0396: real time 1.0397
CHARGE: cpu time 0.6146: real time 0.6160
MIXING: cpu time 0.0167: real time 0.0166
--------------------------------------------
LOOP: cpu time 26.4491: real time 26.4509
eigenvalue-minimisations : 5042
total energy-change (2. order) :-0.5420240E+01 (-0.7242343E+00)
number of electron 320.0000008 magnetization 2.0466533
augmentation part 78.8453830 magnetization 1.7701969
Broyden mixing:
rms(total) = 0.36142E+00 rms(broyden)= 0.36138E+00
rms(prec ) = 0.36615E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5304
2.6398 2.6087 1.0352 0.7262 0.6419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.36653879
Ewald energy TEWEN = -25319.96418963
-Hartree energ DENC = -8378.43561674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1304.70548729
PAW double counting = 38139.21914818 -37863.51500725
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -3012.97702120
atomic energy EATOM = 33512.50159304
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -262.09906752 eV
energy without entropy = -262.09906752 energy(sigma->0) = -262.09906752
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 0.2044: real time 0.2100
SETDIJ: cpu time 0.2748: real time 0.2748
EDDIAG: cpu time 2.7698: real time 2.7698
RMM-DIIS: cpu time 22.0155: real time 22.0219
ORTHCH: cpu time 1.0249: real time 1.0253
CHARGE: cpu time 0.6237: real time 0.6256
MIXING: cpu time 0.0176: real time 0.0176
--------------------------------------------
LOOP: cpu time 26.9306: real time 26.9451
eigenvalue-minimisations : 5025
total energy-change (2. order) :-0.1245452E+01 (-0.2106948E+00)
number of electron 320.0000008 magnetization 1.0913914
augmentation part 79.0033621 magnetization 1.0639597
Broyden mixing:
rms(total) = 0.21189E+00 rms(broyden)= 0.21182E+00
rms(prec ) = 0.22236E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5270
3.3886 2.5917 1.2105 0.7454 0.6248 0.6012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.36653879
Ewald energy TEWEN = -25319.96418963
-Hartree energ DENC = -8332.86117496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1301.77782007
PAW double counting = 37779.69753775 -37503.16218963
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -3057.70045480
atomic energy EATOM = 33512.50159304
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -263.34451937 eV
energy without entropy = -263.34451937 energy(sigma->0) = -263.34451937
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
POTLOK: cpu time 0.2007: real time 0.2012
SETDIJ: cpu time 0.2913: real time 0.2913
EDDIAG: cpu time 2.9350: real time 2.9350
RMM-DIIS: cpu time 24.2360: real time 24.2362
ORTHCH: cpu time 1.0767: real time 1.0767
CHARGE: cpu time 0.6195: real time 0.6208
MIXING: cpu time 0.0181: real time 0.0181
--------------------------------------------
LOOP: cpu time 29.3773: real time 29.3794
eigenvalue-minimisations : 5543
total energy-change (2. order) :-0.2621455E-01 (-0.1446863E-01)
number of electron 320.0000008 magnetization 0.3624121
augmentation part 78.9345456 magnetization 0.3415911
Broyden mixing:
rms(total) = 0.88450E-01 rms(broyden)= 0.88441E-01
rms(prec ) = 0.97437E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6153
4.5218 2.3618 1.2971 1.0381 0.7304 0.7009 0.6570
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.36653879
Ewald energy TEWEN = -25319.96418963
-Hartree energ DENC = -8338.93405931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1302.10479288
PAW double counting = 37707.32098512 -37430.02309123
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -3052.74330359
atomic energy EATOM = 33512.50159304
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -263.37073392 eV
energy without entropy = -263.37073392 energy(sigma->0) = -263.37073392
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
POTLOK: cpu time 0.1905: real time 0.1919
SETDIJ: cpu time 0.2787: real time 0.2787
EDDIAG: cpu time 2.8513: real time 2.8515
RMM-DIIS: cpu time 23.9608: real time 23.9611
ORTHCH: cpu time 0.9561: real time 0.9561
CHARGE: cpu time 0.6442: real time 0.6456
MIXING: cpu time 0.0192: real time 0.0192
--------------------------------------------
LOOP: cpu time 28.9009: real time 28.9041
eigenvalue-minimisations : 5137
total energy-change (2. order) :-0.1071108E-01 (-0.4650789E-02)
number of electron 320.0000008 magnetization 0.0716280
augmentation part 78.8920288 magnetization 0.0649420
Broyden mixing:
rms(total) = 0.38468E-01 rms(broyden)= 0.38462E-01
rms(prec ) = 0.41657E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5810
4.8749 2.0475 1.6902 1.0816 0.9332 0.6934 0.6934 0.6337
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.36653879
Ewald energy TEWEN = -25319.96418963
-Hartree energ DENC = -8348.36085522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1302.49433777
PAW double counting = 37777.59657222 -37500.17618936
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -3043.83925262
atomic energy EATOM = 33512.50159304
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -263.38144500 eV
energy without entropy = -263.38144500 energy(sigma->0) = -263.38144500
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
POTLOK: cpu time 0.3101: real time 0.3165
SETDIJ: cpu time 0.3454: real time 0.3454
EDDIAG: cpu time 2.8039: real time 2.8042
RMM-DIIS: cpu time 24.7802: real time 24.7830
ORTHCH: cpu time 1.0481: real time 1.0481
CHARGE: cpu time 0.6433: real time 0.6449
MIXING: cpu time 0.0206: real time 0.0206
--------------------------------------------
LOOP: cpu time 29.9514: real time 29.9628
eigenvalue-minimisations : 5560
total energy-change (2. order) :-0.5582762E-05 (-0.6914260E-03)
number of electron 320.0000008 magnetization 0.0245181
augmentation part 78.8796029 magnetization 0.0256494
Broyden mixing:
rms(total) = 0.15999E-01 rms(broyden)= 0.15996E-01
rms(prec ) = 0.17635E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5656
4.9598 1.9616 1.9616 1.2932 1.1310 0.7244 0.7244 0.7007 0.6334
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.36653879
Ewald energy TEWEN = -25319.96418963
-Hartree energ DENC = -8351.77469641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1302.63907030
PAW double counting = 37833.85336544 -37556.56676702
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -3040.43636510
atomic energy EATOM = 33512.50159304
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -263.38145058 eV
energy without entropy = -263.38145058 energy(sigma->0) = -263.38145058
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
POTLOK: cpu time 0.1780: real time 0.1798
SETDIJ: cpu time 0.2897: real time 0.2897
EDDIAG: cpu time 2.8382: real time 2.8384
RMM-DIIS: cpu time 23.6944: real time 23.6970
ORTHCH: cpu time 1.0605: real time 1.0606
CHARGE: cpu time 0.6278: real time 0.6300
MIXING: cpu time 0.0207: real time 0.0208
--------------------------------------------
LOOP: cpu time 28.7093: real time 28.7161
eigenvalue-minimisations : 5194
total energy-change (2. order) :-0.4783829E-03 (-0.1819916E-03)
number of electron 320.0000008 magnetization 0.0058034
augmentation part 78.8759833 magnetization 0.0054992
Broyden mixing:
rms(total) = 0.69140E-02 rms(broyden)= 0.69111E-02
rms(prec ) = 0.75635E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5779
5.0020 2.1868 2.1868 1.6202 1.0320 0.9887 0.6248 0.7097 0.7097 0.7187
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.36653879
Ewald energy TEWEN = -25319.96418963
-Hartree energ DENC = -8353.42519265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1302.70939816
PAW double counting = 37847.63588500 -37570.47631157
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -3038.72965011
atomic energy EATOM = 33512.50159304
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -263.38192896 eV
energy without entropy = -263.38192896 energy(sigma->0) = -263.38192896
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
POTLOK: cpu time 0.2348: real time 0.2360
SETDIJ: cpu time 0.2816: real time 0.2817
EDDIAG: cpu time 2.8470: real time 2.8472
RMM-DIIS: cpu time 23.3299: real time 23.3325
ORTHCH: cpu time 1.0475: real time 1.0480
CHARGE: cpu time 0.6271: real time 0.6287
MIXING: cpu time 0.0204: real time 0.0204
--------------------------------------------
LOOP: cpu time 28.3883: real time 28.3944
eigenvalue-minimisations : 5333
total energy-change (2. order) :-0.1647648E-03 (-0.4155436E-04)
number of electron 320.0000008 magnetization 0.0004328
augmentation part 78.8754948 magnetization 0.0003883
Broyden mixing:
rms(total) = 0.24021E-02 rms(broyden)= 0.23970E-02
rms(prec ) = 0.26107E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5563
5.0283 2.2113 2.2113 1.9037 1.1726 1.0334 0.8188 0.7223 0.7223 0.6278
0.6674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.36653879
Ewald energy TEWEN = -25319.96418963
-Hartree energ DENC = -8354.08279774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1302.73514751
PAW double counting = 37847.57349553 -37570.47809999
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -3038.03378123
atomic energy EATOM = 33512.50159304
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -263.38209373 eV
energy without entropy = -263.38209373 energy(sigma->0) = -263.38209373
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
POTLOK: cpu time 0.2484: real time 0.2538
SETDIJ: cpu time 0.3233: real time 0.3233
EDDIAG: cpu time 3.0754: real time 3.0764
RMM-DIIS: cpu time 23.5301: real time 23.5605
ORTHCH: cpu time 0.9219: real time 0.9221
CHARGE: cpu time 0.6155: real time 0.6180
MIXING: cpu time 0.0198: real time 0.0198
--------------------------------------------
LOOP: cpu time 28.7343: real time 28.7738
eigenvalue-minimisations : 4817
total energy-change (2. order) :-0.2002549E-04 (-0.5539253E-05)
number of electron 320.0000008 magnetization -0.0000137
augmentation part 78.8760818 magnetization 0.0000339
Broyden mixing:
rms(total) = 0.10605E-02 rms(broyden)= 0.10509E-02
rms(prec ) = 0.11268E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5424
5.0335 2.4317 2.0929 2.0929 1.3564 1.0310 1.0310 0.7365 0.7365 0.6949
0.6359 0.6359
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.36653879
Ewald energy TEWEN = -25319.96418963
-Hartree energ DENC = -8354.03418915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1302.73333824
PAW double counting = 37845.75582273 -37568.66436384
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -3038.07666394
atomic energy EATOM = 33512.50159304
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -263.38211375 eV
energy without entropy = -263.38211375 energy(sigma->0) = -263.38211375
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
POTLOK: cpu time 0.1934: real time 0.1953
SETDIJ: cpu time 0.2843: real time 0.2845
EDDIAG: cpu time 2.7787: real time 2.7812
RMM-DIIS: cpu time 21.6604: real time 21.6811
ORTHCH: cpu time 0.8825: real time 0.8856
--------------------------------------------
LOOP: cpu time 25.8023: real time 25.8307
eigenvalue-minimisations : 3845
total energy-change (2. order) :-0.3524656E-05 (-0.8507763E-06)
number of electron 320.0000008 magnetization -0.0000137
augmentation part 78.8760818 magnetization 0.0000339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.36653879
Ewald energy TEWEN = -25319.96418963
-Hartree energ DENC = -8353.97948502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1302.73117597
PAW double counting = 37846.04859040 -37568.95039552
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -3038.13594532
atomic energy EATOM = 33512.50159304
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -263.38211728 eV
energy without entropy = -263.38211728 energy(sigma->0) = -263.38211728
--------------------------------------------------------------------------------------------------------
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)
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6-104.9171 7-104.9171 8-104.9171 9 -67.7751 10 -67.7751
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21 -69.6712 22 -69.6712 23 -69.6712 24 -69.6712 25 -68.9690
26 -68.9690 27 -68.9690 28 -68.9690 29 -69.0163 30 -69.0163
31 -69.0163 32 -69.0163 33 -68.9741 34 -68.9741 35 -68.9741
36 -68.9741
E-fermi : 5.2220 XC(G=0): -10.7455 alpha+bet :-11.9591
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
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k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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pseudopotential strength for first ion, spin component: 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.5889: real time 0.5896
FORLOC: cpu time 0.0151: real time 0.0151
FORNL : cpu time 4.6827: real time 4.6848
STRESS: cpu time 20.2341: real time 20.2767
FORCOR: cpu time 0.0913: real time 0.0927
FORHAR: cpu time 0.0150: real time 0.0150
MIXING: cpu time 0.0038: real time 0.0038
OFIELD: cpu time 0.0001: real time 0.0001
---------------------------------------------------------------------------------------------
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) -8.29698
E6 (eV) : -4.7943
E8 (eV) : -3.5027
% E8 : 42.22
FORVDW: cpu time 0.5107: real time 0.5193
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1356.36654 1356.36654 1356.36654
Ewald -8242.27631 -8135.82984 -8941.95429 -0.00000 -0.00000 -0.00000
Hartree 2894.76122 3027.62832 2431.61449 -0.00000 -0.00000 -0.00000
E(xc) -1570.55500 -1570.72196 -1571.35356 -0.00000 -0.00000 -0.00000
Local -1113.74189 -1359.51090 27.01369 0.00000 0.00000 -0.00000
n-local 242.61309 238.25461 247.96059 0.36347 -0.00004 -0.00001
augment 1480.37131 1481.92787 1477.46890 -0.00000 0.00000 0.00000
Kinetic 4957.92694 4967.53967 4977.60535 0.05430 0.00007 0.00001
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -8.26207 -8.24376 -8.18438 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.79617 -2.58945 -3.46268 0.00000 0.00000 0.00000
in kB -8.81481 -8.16313 -10.91597 0.00000 0.00000 0.00000
external pressure = -9.30 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 (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.108E+03 0.741E+02 -.200E+03 -.112E+03 -.795E+02 0.213E+03 0.481E+01 0.539E+01 -.126E+02 0.785E-03 0.182E-02 -.384E-02
-.108E+03 0.741E+02 0.200E+03 0.112E+03 -.795E+02 -.213E+03 -.481E+01 0.539E+01 0.126E+02 -.785E-03 0.182E-02 0.384E-02
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0.107E+03 0.791E+02 -.191E+03 -.112E+03 -.844E+02 0.204E+03 0.504E+01 0.536E+01 -.123E+02 0.103E-02 0.293E-02 -.457E-02
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0.437E+02 -.887E+02 0.736E+02 -.522E+02 0.100E+03 -.797E+02 0.841E+01 -.114E+02 0.614E+01 -.488E-03 -.256E-03 -.882E-03
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0.437E+02 -.887E+02 -.736E+02 -.522E+02 0.100E+03 0.797E+02 0.841E+01 -.114E+02 -.614E+01 -.488E-03 -.256E-03 0.882E-03
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0.107E+02 -.575E+01 0.133E+03 -.969E+01 0.470E+01 -.150E+03 -.988E+00 0.109E+01 0.165E+02 -.601E-03 -.375E-03 -.242E-02
0.107E+02 -.575E+01 -.133E+03 -.969E+01 0.470E+01 0.150E+03 -.988E+00 0.109E+01 -.165E+02 -.601E-03 -.375E-03 0.242E-02
-.107E+02 -.575E+01 0.133E+03 0.969E+01 0.470E+01 -.150E+03 0.988E+00 0.109E+01 0.165E+02 0.601E-03 -.375E-03 -.242E-02
-.283E+01 -.148E+02 -.557E+02 0.342E+01 0.189E+02 0.600E+02 -.586E+00 -.423E+01 -.435E+01 -.135E-03 0.305E-03 0.118E-02
0.283E+01 -.148E+02 0.557E+02 -.342E+01 0.189E+02 -.600E+02 0.586E+00 -.423E+01 0.435E+01 0.135E-03 0.305E-03 -.118E-02
0.283E+01 -.148E+02 -.557E+02 -.342E+01 0.189E+02 0.600E+02 0.586E+00 -.423E+01 -.435E+01 0.135E-03 0.305E-03 0.118E-02
-.283E+01 -.148E+02 0.557E+02 0.342E+01 0.189E+02 -.600E+02 -.586E+00 -.423E+01 0.435E+01 -.135E-03 0.305E-03 -.118E-02
0.290E+01 -.145E+02 -.566E+02 -.347E+01 0.186E+02 0.610E+02 0.564E+00 -.414E+01 -.447E+01 0.218E-03 0.612E-03 0.137E-02
-.290E+01 -.145E+02 0.566E+02 0.347E+01 0.186E+02 -.610E+02 -.564E+00 -.414E+01 0.447E+01 -.218E-03 0.612E-03 -.137E-02
-.290E+01 -.145E+02 -.566E+02 0.347E+01 0.186E+02 0.610E+02 -.564E+00 -.414E+01 -.447E+01 -.218E-03 0.612E-03 0.137E-02
0.290E+01 -.145E+02 0.566E+02 -.347E+01 0.186E+02 -.610E+02 0.564E+00 -.414E+01 0.447E+01 0.218E-03 0.612E-03 -.137E-02
-----------------------------------------------------------------------------------------------
-.865E-10 0.545E+02 0.160E-05 -.373E-13 0.355E-14 0.249E-12 -.155E-14 -.545E+02 0.115E-13 -.194E-12 0.160E-01 0.326E-10
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.13360 0.08675 1.27463 -0.041209 0.021143 0.050189
5.38257 2.84708 15.41446 0.041209 0.021143 -0.050189
2.62448 2.84708 1.27463 0.041209 0.021143 0.050189
2.89168 0.08675 15.41446 -0.041209 0.021143 -0.050189
5.38086 0.16099 7.06864 0.035465 0.021836 -0.032192
0.13530 2.92132 9.62045 -0.035465 0.021836 0.032192
2.89339 2.92132 7.06864 -0.035465 0.021836 -0.032192
2.62278 0.16099 9.62045 0.035465 0.021836 0.032192
2.73419 5.47528 4.16931 0.010453 -0.072047 0.000232
2.78198 2.71495 12.51979 -0.010453 -0.072047 -0.000232
0.02390 2.71495 4.16931 -0.010453 -0.072047 0.000232
5.49227 5.47528 12.51979 0.010453 -0.072047 -0.000232
5.06494 2.34824 5.95674 0.028103 0.051991 -0.058344
0.45123 5.10857 10.73235 -0.028103 0.051991 0.058344
3.20931 5.10857 5.95674 -0.028103 0.051991 -0.058344
2.30686 2.34824 10.73235 0.028103 0.051991 0.058344
1.50543 3.71203 4.51983 0.016210 0.011444 0.004762
4.01073 0.95170 12.16926 -0.016210 0.011444 -0.004762
1.25265 0.95170 4.51983 -0.016210 0.011444 0.004762
4.26351 3.71203 12.16926 0.016210 0.011444 -0.004762
4.34838 4.03731 3.82383 -0.014028 0.007424 -0.021070
1.16779 1.27698 12.86527 0.014028 0.007424 0.021070
3.92587 1.27698 3.82383 0.014028 0.007424 -0.021070
1.59030 4.03731 12.86527 -0.014028 0.007424 0.021070
5.09815 5.02868 14.31262 0.017444 0.048011 -0.058469
0.41802 2.26835 2.37647 -0.017444 0.048011 0.058469
3.17610 2.26835 14.31262 -0.017444 0.048011 -0.058469
2.34006 5.02868 2.37647 0.017444 0.048011 0.058469
4.08760 4.07965 0.03428 0.006128 -0.045692 -0.036700
1.42856 1.31932 16.65481 -0.006128 -0.045692 0.036700
4.18665 1.31932 0.03428 -0.006128 -0.045692 -0.036700
1.32952 4.07965 16.65481 0.006128 -0.045692 0.036700
4.18763 4.15666 8.37759 -0.010441 -0.044110 -0.034075
1.32853 1.39633 8.31151 0.010441 -0.044110 0.034075
4.08662 1.39633 8.37759 0.010441 -0.044110 -0.034075
1.42955 4.15666 8.31151 -0.010441 -0.044110 0.034075
-----------------------------------------------------------------------------------
total drift: -0.000000 0.000283 0.000002
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -271.6790948607 eV
energy without entropy= -271.6790948607 energy(sigma->0) = -271.67909486
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.2659: real time 0.2666
--------------------------------------------------------------------------------------------------------
LOOP+: cpu time 459.5380: real time 460.1370
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 1.535 0.828 9.958 12.322
2 1.535 0.828 9.958 12.321
3 1.535 0.828 9.958 12.321
4 1.535 0.828 9.958 12.322
5 1.537 0.827 9.959 12.323
6 1.536 0.828 9.959 12.323
7 1.536 0.828 9.959 12.323
8 1.537 0.827 9.959 12.323
9 2.253 6.214 2.667 11.134
10 2.253 6.214 2.666 11.133
11 2.253 6.214 2.666 11.133
12 2.253 6.214 2.667 11.134
13 1.270 2.816 0.005 4.091
14 1.270 2.819 0.005 4.094
15 1.270 2.819 0.005 4.094
16 1.270 2.816 0.005 4.091
17 1.266 2.837 0.006 4.110
18 1.262 2.860 0.006 4.128
19 1.262 2.860 0.006 4.128
20 1.266 2.837 0.006 4.110
21 1.263 2.855 0.006 4.124
22 1.266 2.835 0.006 4.107
23 1.266 2.835 0.006 4.107
24 1.263 2.855 0.006 4.124
25 1.270 2.816 0.005 4.090
26 1.270 2.818 0.005 4.092
27 1.270 2.818 0.005 4.092
28 1.270 2.816 0.005 4.090
29 1.272 2.802 0.003 4.077
30 1.272 2.801 0.003 4.076
31 1.272 2.801 0.003 4.076
32 1.272 2.802 0.003 4.077
33 1.272 2.802 0.003 4.076
34 1.272 2.802 0.003 4.076
35 1.272 2.802 0.003 4.076
36 1.272 2.802 0.003 4.076
--------------------------------------------------
tot 51.75 99.20 90.45 241.39
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 81315. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 31703. kBytes
fftplans : 2232. kBytes
grid : 8987. kBytes
one-center: 1119. kBytes
wavefun : 7274. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 473.361
User time (sec): 454.772
System time (sec): 18.589
Elapsed time (sec): 474.696
Maximum memory used (kb): 188296.
Average memory used (kb): 0.
Minor page faults: 92639
Major page faults: 5
Voluntary context switches: 2982