vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.08.30 22:22:16
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.32 0.73
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential 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
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
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
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.672 0.582 0.177-
2 0.355 0.227 0.549- 25 1.42 28 1.77 5 2.02 11 2.56
3 0.259 0.615 0.444- 19 2.23
4 0.968 0.491 0.110- 21 2.19 29 2.34 8 2.56
5 0.369 0.126 0.526- 28 1.76 2 2.02 25 2.25
6 0.924 0.520 0.410- 30 1.86
7 0.565 0.311 0.756- 11 2.60
8 0.038 0.370 0.181- 21 1.61 31 2.28 27 2.41 26 2.47 4 2.56
9 0.009 0.191 0.671- 25 2.36
10 0.300 0.248 0.015- 27 2.08
11 0.642 0.195 0.655- 2 2.56 7 2.60
12 0.271 0.950 0.762-
13 0.207 0.688 0.004- 22 2.29 29 2.35
14 0.277 0.243 0.276- 27 1.42 24 1.92 28 1.93 16 2.30 25 2.57
15 0.525 0.087 0.197-
16 0.017 0.185 0.258- 17 1.07 27 1.98 14 2.30
17 0.940 0.225 0.222- 16 1.07 27 1.85 23 2.44
18 0.582 0.390 0.270- 31 1.46 23 1.94
19 0.208 0.620 0.647- 3 2.23 32 2.50
20 0.464 0.766 0.333-
21 0.150 0.434 0.227- 8 1.61 4 2.19
22 0.233 0.576 0.951- 29 1.81 13 2.29
23 0.690 0.301 0.247- 18 1.94 31 2.06 17 2.44
24 0.287 0.325 0.372- 14 1.92
25 0.187 0.215 0.499- 2 1.42 28 1.84 5 2.25 9 2.36 14 2.57
26 0.019 0.354 0.955- 8 2.47
27 0.159 0.257 0.178- 14 1.42 17 1.85 16 1.98 10 2.08 8 2.41
28 0.372 0.186 0.404- 5 1.76 2 1.77 25 1.84 14 1.93
29 0.017 0.594 0.009- 22 1.81 4 2.34 13 2.35
30 0.931 0.442 0.508- 6 1.86 32 2.15
31 0.767 0.402 0.247- 18 1.46 23 2.06 8 2.28
32 0.109 0.499 0.620- 30 2.15 19 2.50
33 0.448 0.326 0.179-
34 0.669 0.871 0.531-
35 0.821 0.301 0.601-
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The distance between some ions is very small. Please check the |
| nearest-neighbor list in the OUTCAR file. |
| I HOPE YOU KNOW WHAT YOU ARE DOING! |
| |
-----------------------------------------------------------------------------
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 2.5659458966
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 19.6631000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 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 .
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 1 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 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1632.9616
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 19.663100000 0.000000000 0.000000000 0.050856681 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 19.663100000 10.837260000 0.130495491 0.050856681 0.092274246
position of ions in fractional coordinates (direct lattice)
0.672059940 0.581754270 0.177489170
0.355458140 0.227488970 0.548629470
0.258994870 0.614812290 0.443945430
0.968321680 0.490658460 0.109893350
0.368834960 0.125921770 0.525793190
0.923681680 0.519694360 0.409601010
0.565350160 0.310649490 0.755569340
0.037713170 0.369631480 0.181219540
0.009264730 0.190666180 0.671116700
0.300375020 0.247613190 0.015056850
0.641850600 0.194546950 0.654511370
0.271363040 0.949713380 0.762363290
0.206501640 0.688025140 0.004350080
0.276945540 0.242706310 0.275689260
0.524904450 0.086911680 0.197495360
0.017219940 0.184527660 0.257723440
0.939514020 0.225178150 0.222334750
0.582330770 0.389716320 0.269890380
0.207583940 0.619505450 0.646597640
0.464083640 0.765898220 0.332842130
0.150181360 0.433800020 0.226686300
0.233424040 0.575962900 0.950696790
0.690482710 0.301464210 0.247235610
0.287079820 0.324634670 0.372343370
0.187484900 0.214687350 0.498978000
0.019331270 0.354083020 0.955374080
0.158882240 0.256649410 0.178350490
0.372190750 0.185511760 0.404191180
0.017446120 0.594067560 0.009417650
0.931033190 0.442063600 0.507777060
0.766794160 0.401763840 0.246592600
0.108965170 0.499426340 0.619659120
0.448454990 0.326131850 0.179149980
0.669364600 0.871415520 0.531332570
0.821044690 0.301386450 0.601073300
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 1 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.065247746 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.050856681 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000
Length of vectors
0.065247746 0.050856681 0.046137123
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.065248 0.000000 0.000000 1.000000
0.000000 0.000000 0.046137 1.000000
0.065248 0.000000 0.046137 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 87
number of dos NEDOS = 301 number of ions NIONS = 35
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 207360
max r-space proj IRMAX = 1449 max aug-charges IRDMAX= 4445
dimension x,y,z NGX = 40 NGY = 96 NGZ = 54
dimension x,y,z NGXF= 80 NGYF= 192 NGZF= 108
support grid NGXF= 80 NGYF= 192 NGZF= 108
ions per type = 32 2 1
NGX,Y,Z is equivalent to a cutoff of 8.68, 8.12, 8.28 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.23, 16.57 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 12.50 32.07 17.67*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T 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 = -0.00050 -0.00050 -0.00050
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 = 0.13E+47 mass= -0.134E-26a.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 = 28.09 1.00 16.00
Ionic Valenz
ZVAL = 4.00 1.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 136.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 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 = 0.29E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 46.66 314.85
Fermi-wavevector in a.u.,A,eV,Ry = 0.714928 1.351019 6.954243 0.511122
Thomas-Fermi vector in A = 1.802956
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
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
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after 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 19
real space projection 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)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1632.96
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 19.663100000 0.000000000 0.000000000 0.050856681 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 19.663100000 10.837260000 0.130495491 0.050856681 0.092274246
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.06524775 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.04613712 0.250
0.06524775 0.00000000 0.04613712 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.50000000 0.250
0.50000000 0.00000000 0.50000000 0.250
position of ions in fractional coordinates (direct lattice)
0.67205994 0.58175427 0.17748917
0.35545814 0.22748897 0.54862947
0.25899487 0.61481229 0.44394543
0.96832168 0.49065846 0.10989335
0.36883496 0.12592177 0.52579319
0.92368168 0.51969436 0.40960101
0.56535016 0.31064949 0.75556934
0.03771317 0.36963148 0.18121954
0.00926473 0.19066618 0.67111670
0.30037502 0.24761319 0.01505685
0.64185060 0.19454695 0.65451137
0.27136304 0.94971338 0.76236329
0.20650164 0.68802514 0.00435008
0.27694554 0.24270631 0.27568926
0.52490445 0.08691168 0.19749536
0.01721994 0.18452766 0.25772344
0.93951402 0.22517815 0.22233475
0.58233077 0.38971632 0.26989038
0.20758394 0.61950545 0.64659764
0.46408364 0.76589822 0.33284213
0.15018136 0.43380002 0.22668630
0.23342404 0.57596290 0.95069679
0.69048271 0.30146421 0.24723561
0.28707982 0.32463467 0.37234337
0.18748490 0.21468735 0.49897800
0.01933127 0.35408302 0.95537408
0.15888224 0.25664941 0.17835049
0.37219075 0.18551176 0.40419118
0.01744612 0.59406756 0.00941765
0.93103319 0.44206360 0.50777706
0.76679416 0.40176384 0.24659260
0.10896517 0.49942634 0.61965912
0.44845499 0.32613185 0.17914998
0.66936460 0.87141552 0.53133257
0.82104469 0.30138645 0.60107330
position of ions in cartesian coordinates (Angst):
5.15006253 11.43909239 1.92349628
2.72391127 4.47313837 5.94564021
1.98470359 12.08911554 4.81115205
7.42034587 9.64786636 1.19094281
2.82641918 2.47601236 5.69815751
7.07826508 10.21880217 4.43895264
4.33233481 6.10833199 8.18830139
0.28899979 7.26810075 1.96392327
0.07099655 3.74908816 7.27306617
2.30180382 4.86884292 0.16317500
4.91856533 3.82539613 7.09310989
2.07948211 18.67430916 8.26192919
1.58244272 13.52870713 0.04714295
2.12226137 4.77235844 2.98771619
4.02239529 1.70895306 2.14030857
0.13195812 3.62838583 2.79301593
7.19958989 4.42770048 2.40949949
4.46245892 7.66303097 2.92487222
1.59073649 12.18139761 7.00734674
3.55631934 15.05993329 3.60709670
1.15085478 8.52985317 2.45665837
1.78875176 11.32521610 10.30294829
5.29123806 5.92772091 2.67935659
2.19992137 6.38332398 4.03518191
1.43671554 4.22141883 5.40755432
0.14813746 6.96236983 10.35363730
1.21753049 5.04652301 1.93283063
2.85213494 3.64773629 4.38032491
0.13369136 11.68120984 0.10206152
7.13460044 8.69234077 5.50291202
5.87602033 7.89992256 2.67238812
0.83501099 9.82027007 6.71540699
3.43655543 6.41276318 1.94149491
5.12940787 17.13473051 5.75818921
6.29174756 5.92619190 6.51398763
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 29735
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 29568
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 29692
k-point 4 : 0.5000 0.0000 0.5000 plane waves: 29632
maximum and minimum number of plane-waves per node : 29735 29568
maximum number of plane-waves: 29735
maximum index in each direction:
IXMAX= 12 IYMAX= 32 IZMAX= 17
IXMIN= -12 IYMIN= -32 IZMIN= -18
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 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 140 to avoid them
WARNING: aliasing errors must be expected set NGZ to 72 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 153595. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3163. kBytes
fftplans : 19938. kBytes
grid : 44685. kBytes
one-center: 107. kBytes
wavefun : 55702. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 65 NGZ = 35
(NGX = 80 NGY =192 NGZ =108)
gives a total of 56875 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 136.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1355
Maximum index for augmentation-charges 1483 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.151
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 4x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 705
total energy-change (2. order) : 0.7394977E+03 (-0.3927524E+04)
number of electron 136.0000000 magnetization
augmentation part 136.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 3031.22553592
-Hartree energ DENC = -6141.16648447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -277.73316443
PAW double counting = 3170.77911944 -2609.61052727
entropy T*S EENTRO = -0.00244757
eigenvalues EBANDS = -214.08207585
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 739.49774346 eV
energy without entropy = 739.50019103 energy(sigma->0) = 739.49855931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 951
total energy-change (2. order) :-0.6907716E+03 (-0.6637471E+03)
number of electron 136.0000000 magnetization
augmentation part 136.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 3031.22553592
-Hartree energ DENC = -6141.16648447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -277.73316443
PAW double counting = 3170.77911944 -2609.61052727
entropy T*S EENTRO = -0.01152439
eigenvalues EBANDS = -904.84458971
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 48.72615277 eV
energy without entropy = 48.73767716 energy(sigma->0) = 48.72999423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1062
total energy-change (2. order) :-0.1041646E+03 (-0.1022020E+03)
number of electron 136.0000000 magnetization
augmentation part 136.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 3031.22553592
-Hartree energ DENC = -6141.16648447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -277.73316443
PAW double counting = 3170.77911944 -2609.61052727
entropy T*S EENTRO = 0.01671028
eigenvalues EBANDS = -1009.03742103
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -55.43844387 eV
energy without entropy = -55.45515415 energy(sigma->0) = -55.44401397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1068
total energy-change (2. order) :-0.6859123E+01 (-0.6753742E+01)
number of electron 136.0000000 magnetization
augmentation part 136.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 3031.22553592
-Hartree energ DENC = -6141.16648447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -277.73316443
PAW double counting = 3170.77911944 -2609.61052727
entropy T*S EENTRO = 0.03518270
eigenvalues EBANDS = -1015.91501620
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.29756662 eV
energy without entropy = -62.33274933 energy(sigma->0) = -62.30929419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1005
total energy-change (2. order) :-0.2704157E+00 (-0.2687120E+00)
number of electron 136.0000050 magnetization
augmentation part -8.6355196 magnetization
Broyden mixing:
rms(total) = 0.42004E+01 rms(broyden)= 0.42002E+01
rms(prec ) = 0.49901E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 3031.22553592
-Hartree energ DENC = -6141.16648447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -277.73316443
PAW double counting = 3170.77911944 -2609.61052727
entropy T*S EENTRO = 0.03589790
eigenvalues EBANDS = -1016.18614711
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.56798234 eV
energy without entropy = -62.60388024 energy(sigma->0) = -62.57994831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1026
total energy-change (2. order) : 0.3040681E+02 (-0.3331656E+02)
number of electron 136.0000007 magnetization
augmentation part -8.7101881 magnetization
Broyden mixing:
rms(total) = 0.36595E+01 rms(broyden)= 0.36585E+01
rms(prec ) = 0.54028E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6180
0.6180
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 3031.22553592
-Hartree energ DENC = -6439.68878345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -270.36867980
PAW double counting = 7950.64966603 -7394.32562670
entropy T*S EENTRO = 0.00825087
eigenvalues EBANDS = -689.74932129
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -32.16117072 eV
energy without entropy = -32.16942159 energy(sigma->0) = -32.16392101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1077
total energy-change (2. order) : 0.6506753E+01 (-0.2544359E+02)
number of electron 136.0000056 magnetization
augmentation part -8.0481306 magnetization
Broyden mixing:
rms(total) = 0.23058E+01 rms(broyden)= 0.23047E+01
rms(prec ) = 0.30866E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8418
1.3649 0.3186
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 3031.22553592
-Hartree energ DENC = -6270.44243662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -271.04257301
PAW double counting = 10036.40104861 -9480.27422013
entropy T*S EENTRO = 0.01793594
eigenvalues EBANDS = -851.62749612
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -25.65441771 eV
energy without entropy = -25.67235365 energy(sigma->0) = -25.66039636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 999
total energy-change (2. order) : 0.9003612E+01 (-0.5069878E+01)
number of electron 136.0000053 magnetization
augmentation part -7.9147387 magnetization
Broyden mixing:
rms(total) = 0.15500E+01 rms(broyden)= 0.15497E+01
rms(prec ) = 0.18310E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9004
1.7962 0.4524 0.4524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 3031.22553592
-Hartree energ DENC = -6329.47297509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -269.36461001
PAW double counting = 15017.04351048 -14462.20977866
entropy T*S EENTRO = -0.00404311
eigenvalues EBANDS = -783.95623316
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -16.65080594 eV
energy without entropy = -16.64676283 energy(sigma->0) = -16.64945823
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1068
total energy-change (2. order) : 0.1048278E+01 (-0.3645555E+01)
number of electron 136.0000045 magnetization
augmentation part -8.2442522 magnetization
Broyden mixing:
rms(total) = 0.10680E+01 rms(broyden)= 0.10675E+01
rms(prec ) = 0.15618E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8308
1.9194 0.6528 0.3188 0.4323
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 3031.22553592
-Hartree energ DENC = -6345.89418435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -267.31811348
PAW double counting = 18509.40943504 -17955.54617949
entropy T*S EENTRO = 0.01505895
eigenvalues EBANDS = -767.58186806
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.60252779 eV
energy without entropy = -15.61758674 energy(sigma->0) = -15.60754744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 978
total energy-change (2. order) :-0.8395032E+00 (-0.6298824E+01)
number of electron 136.0000037 magnetization
augmentation part -8.4538596 magnetization
Broyden mixing:
rms(total) = 0.85152E+00 rms(broyden)= 0.85126E+00
rms(prec ) = 0.13034E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7583
2.0140 0.7282 0.3495 0.3500 0.3500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 3031.22553592
-Hartree energ DENC = -6349.80919526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -266.63054419
PAW double counting = 19995.20218653 -19441.75784288
entropy T*S EENTRO = 0.04484241
eigenvalues EBANDS = -764.80480117
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -16.44203095 eV
energy without entropy = -16.48687335 energy(sigma->0) = -16.45697841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 996
total energy-change (2. order) : 0.2455829E+01 (-0.5943012E+00)
number of electron 136.0000037 magnetization
augmentation part -8.3742144 magnetization
Broyden mixing:
rms(total) = 0.68626E+00 rms(broyden)= 0.68623E+00
rms(prec ) = 0.10909E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7021
2.0300 0.7710 0.4026 0.4026 0.3032 0.3032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 3031.22553592
-Hartree energ DENC = -6363.16947916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -266.44426236
PAW double counting = 21228.41920129 -20675.26414950
entropy T*S EENTRO = 0.05283685
eigenvalues EBANDS = -748.89367241
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -13.98620167 eV
energy without entropy = -14.03903852 energy(sigma->0) = -14.00381395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 978
total energy-change (2. order) : 0.3968609E+00 (-0.1149868E+01)
number of electron 136.0000041 magnetization
augmentation part -8.3050404 magnetization
Broyden mixing:
rms(total) = 0.38793E+00 rms(broyden)= 0.38785E+00
rms(prec ) = 0.66628E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7725
2.0154 1.0661 1.0661 0.3777 0.3777 0.2964 0.2083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 3031.22553592
-Hartree energ DENC = -6366.04417933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -266.49626397
PAW double counting = 21444.20915381 -20891.08810327
entropy T*S EENTRO = -0.02798390
eigenvalues EBANDS = -745.45528776
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -13.58934080 eV
energy without entropy = -13.56135690 energy(sigma->0) = -13.58001283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) :-0.3685001E+00 (-0.9047420E+00)
number of electron 136.0000041 magnetization
augmentation part -8.2936037 magnetization
Broyden mixing:
rms(total) = 0.73354E+00 rms(broyden)= 0.73353E+00
rms(prec ) = 0.12630E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7536
1.9001 1.4456 1.0401 0.4973 0.3575 0.3046 0.3046 0.1791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 3031.22553592
-Hartree energ DENC = -6369.20368102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -266.37999075
PAW double counting = 21510.53791103 -20957.46784804
entropy T*S EENTRO = -0.02903709
eigenvalues EBANDS = -742.72851860
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -13.95784086 eV
energy without entropy = -13.92880377 energy(sigma->0) = -13.94816183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------