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 2024.09.03 04:00:06
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 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 = 2
MAGMOM = 34*0 0.107
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 4
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
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 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
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
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 = 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
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
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 O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (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 0.311 0.509 0.295- 33 1.42 16 2.14
2 0.102 0.220 0.400- 5 1.50 21 1.92
3 0.849 0.310 0.151- 9 1.72 14 2.55
4 0.591 0.782 0.681- 22 1.53
5 0.167 0.209 0.529- 2 1.50 21 2.54
6 0.692 0.552 0.958-
7 0.768 0.269 0.917- 27 1.28 25 1.33 26 1.64
8 0.279 0.519 0.735-
9 0.654 0.351 0.127- 3 1.72 14 2.55
10 0.541 0.066 0.701- 20 2.64
11 0.076 0.419 0.453-
12 0.582 0.424 0.804-
13 0.076 0.763 0.402- 18 2.29 24 2.56
14 0.884 0.397 0.979- 3 2.55 9 2.55
15 0.209 0.821 0.657- 24 2.25 29 2.41
16 0.399 0.593 0.405- 1 2.14
17 0.042 0.077 0.227-
18 0.094 0.701 0.222- 13 2.29 23 2.40 30 2.59 32 2.64
19 0.128 0.978 0.030-
20 0.728 0.987 0.554- 28 2.60 10 2.64
21 0.859 0.210 0.442- 2 1.92 5 2.54
22 0.704 0.718 0.670- 4 1.53 31 2.07
23 0.879 0.783 0.158- 18 2.40
24 0.299 0.725 0.564- 15 2.25 13 2.56
25 0.629 0.234 0.951- 27 0.29 7 1.33
26 0.955 0.281 0.847- 7 1.64
27 0.650 0.236 0.974- 25 0.29 7 1.28
28 0.842 0.007 0.778- 20 2.60
29 0.383 0.885 0.802- 15 2.41
30 0.402 0.753 0.194- 18 2.59
31 0.719 0.697 0.857- 22 2.07
32 0.978 0.578 0.272- 33 1.53 18 2.64
33 0.157 0.549 0.303- 1 1.42 32 1.53
34 0.239 0.076 0.499-
35 0.034 0.662 0.973-
-----------------------------------------------------------------------------
| |
| 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 .
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 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The overall 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)
0.310987380 0.509363780 0.295363990
0.101593600 0.219512550 0.400257880
0.848828100 0.309820090 0.150940000
0.591095980 0.781579990 0.681034310
0.167224390 0.208773740 0.528862690
0.692238290 0.552463180 0.957539860
0.768087120 0.269264190 0.916628700
0.278550140 0.519370540 0.734755540
0.654159220 0.350895840 0.127305830
0.540985200 0.065796620 0.700830520
0.075510920 0.419057910 0.453190750
0.581811680 0.424402900 0.803622870
0.075928060 0.762726790 0.401638180
0.883994940 0.397159270 0.978647900
0.208934570 0.821244350 0.657301550
0.398892130 0.592996820 0.405256590
0.042198750 0.076660140 0.226540050
0.094065460 0.701439010 0.222350940
0.128272500 0.977509990 0.029755780
0.728491400 0.987144340 0.554332240
0.858844620 0.209587240 0.442031050
0.704475190 0.717828040 0.670368420
0.879260500 0.782896890 0.158276450
0.299033960 0.725145330 0.563973000
0.628800210 0.233875860 0.951441440
0.954681420 0.281478740 0.846725170
0.649522730 0.236396560 0.973911310
0.841502250 0.006802580 0.777859070
0.383327430 0.885408150 0.801586230
0.402388440 0.752716980 0.194000720
0.719404290 0.696796230 0.857484200
0.977570570 0.578302620 0.272111860
0.156587250 0.548672350 0.303101610
0.239256960 0.076444910 0.498727620
0.033604720 0.661850930 0.973365440
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= 88
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 1 2
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 = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 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 16.00 1.00
Ionic Valenz
ZVAL = 4.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32
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 = 0.28E-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
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 20
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)
0.31098738 0.50936378 0.29536399
0.10159360 0.21951255 0.40025788
0.84882810 0.30982009 0.15094000
0.59109598 0.78157999 0.68103431
0.16722439 0.20877374 0.52886269
0.69223829 0.55246318 0.95753986
0.76808712 0.26926419 0.91662870
0.27855014 0.51937054 0.73475554
0.65415922 0.35089584 0.12730583
0.54098520 0.06579662 0.70083052
0.07551092 0.41905791 0.45319075
0.58181168 0.42440290 0.80362287
0.07592806 0.76272679 0.40163818
0.88399494 0.39715927 0.97864790
0.20893457 0.82124435 0.65730155
0.39889213 0.59299682 0.40525659
0.04219875 0.07666014 0.22654005
0.09406546 0.70143901 0.22235094
0.12827250 0.97750999 0.02975578
0.72849140 0.98714434 0.55433224
0.85884462 0.20958724 0.44203105
0.70447519 0.71782804 0.67036842
0.87926050 0.78289689 0.15827645
0.29903396 0.72514533 0.56397300
0.62880021 0.23387586 0.95144144
0.95468142 0.28147874 0.84672517
0.64952273 0.23639656 0.97391131
0.84150225 0.00680258 0.77785907
0.38332743 0.88540815 0.80158623
0.40238844 0.75271698 0.19400072
0.71940429 0.69679623 0.85748420
0.97757057 0.57830262 0.27211186
0.15658725 0.54867235 0.30310161
0.23925696 0.07644491 0.49872762
0.03360472 0.66185093 0.97336544
position of ions in cartesian coordinates (Angst):
2.38312739 10.01567094 3.20093635
0.77852192 4.31629722 4.33769871
6.50465461 6.09202341 1.63577602
4.52962760 15.36828550 7.38054589
1.28145722 4.10513893 5.73142248
5.30469124 10.86313875 10.37710842
5.88592841 5.29456869 9.93374355
2.13455758 10.21243487 7.96273682
5.01288752 6.89969999 1.37964638
4.14562369 1.29376552 7.59508256
0.57864773 8.23997759 4.91134599
4.45848109 8.34507666 8.70906998
0.58184432 14.99757314 4.35265738
6.77414162 7.80938244 10.60586174
1.60108650 16.14820978 7.12334780
3.05675028 11.66015577 4.39187103
0.32337324 1.50737600 2.45507342
0.72083303 13.79246540 2.40967495
0.98296499 19.22087668 0.32247112
5.58250245 19.41031787 6.00744261
6.58141221 4.12113486 4.79040542
5.39846383 14.11472453 7.26495686
6.73786114 15.39417984 1.71528304
2.29152714 14.25860514 6.11192203
4.81855889 4.59872442 10.31101826
7.31581919 5.53474461 9.17618082
4.97735763 4.64828920 10.55453008
6.44851589 0.13375981 8.42986098
2.93747643 17.40986899 8.68699839
3.08354285 14.80074925 2.10243624
5.51286701 13.70117395 9.29277922
7.49122103 11.37122225 2.94894698
1.19994376 10.78859929 3.28479095
1.83345001 1.50314391 5.40484089
0.25751633 13.01404102 10.54861435
--------------------------------------------------------------------------------------------------------
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 186675. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3170. kBytes
fftplans : 15017. kBytes
grid : 53760. kBytes
one-center: 215. kBytes
wavefun : 84513. 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 0.1070000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1362
Maximum index for augmentation-charges 1053 (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 : 1408
total energy-change (2. order) : 0.1225232E+04 (-0.3805128E+04)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -806.48851787
-Hartree energ DENC = -1837.59078602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -294.82694740
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.00857215
eigenvalues EBANDS = -177.12708392
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1225.23162723 eV
energy without entropy = 1225.22305508 energy(sigma->0) = 1225.22876985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.6393828E+03 (-0.6091240E+03)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -806.48851787
-Hartree energ DENC = -1837.59078602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -294.82694740
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.00639566
eigenvalues EBANDS = -816.49486837
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 585.84887498 eV
energy without entropy = 585.85527064 energy(sigma->0) = 585.85100686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2648
total energy-change (2. order) :-0.1653803E+03 (-0.1611981E+03)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -806.48851787
-Hartree energ DENC = -1837.59078602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -294.82694740
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.03637559
eigenvalues EBANDS = -981.84521036
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 420.46855305 eV
energy without entropy = 420.50492864 energy(sigma->0) = 420.48067825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.2218850E+02 (-0.2199158E+02)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -806.48851787
-Hartree energ DENC = -1837.59078602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -294.82694740
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.06055447
eigenvalues EBANDS = -1004.00952847
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 398.28005607 eV
energy without entropy = 398.34061054 energy(sigma->0) = 398.30024090
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.6638616E+00 (-0.6617630E+00)
number of electron 136.0000015 magnetization 0.0967204
augmentation part -8.0525781 magnetization 0.0601530
Broyden mixing:
rms(total) = 0.15021E+03 rms(broyden)= 0.15021E+03
rms(prec ) = 0.15027E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -806.48851787
-Hartree energ DENC = -1837.59078602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -294.82694740
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.06199502
eigenvalues EBANDS = -1004.67194948
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 397.61619451 eV
energy without entropy = 397.67818952 energy(sigma->0) = 397.63685951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) : 0.1609996E+02 (-0.1153095E+03)
number of electron 136.0000007 magnetization 0.1026132
augmentation part -7.2305481 magnetization -0.0463264
Broyden mixing:
rms(total) = 0.55380E+02 rms(broyden)= 0.55379E+02
rms(prec ) = 0.55714E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7309
0.7309
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -806.48851787
-Hartree energ DENC = -2092.20726767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -285.92768016
PAW double counting = 2626228.86845482 -2625672.12738378
entropy T*S EENTRO = -0.01719734
eigenvalues EBANDS = -738.47204277
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 413.71615291 eV
energy without entropy = 413.73335025 energy(sigma->0) = 413.72188536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2352
total energy-change (2. order) : 0.2522409E+02 (-0.9589626E+02)
number of electron 136.0000005 magnetization 0.1027293
augmentation part -7.5159051 magnetization 0.0106733
Broyden mixing:
rms(total) = 0.47495E+02 rms(broyden)= 0.47495E+02
rms(prec ) = 0.47940E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3743
0.7260 0.0226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -806.48851787
-Hartree energ DENC = -1991.90458536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -287.73428804
PAW double counting = 1397181.35516030 -1396623.96674801
entropy T*S EENTRO = -0.01626494
eigenvalues EBANDS = -812.39230200
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 438.94024178 eV
energy without entropy = 438.95650672 energy(sigma->0) = 438.94566343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) : 0.2482163E+02 (-0.2957448E+02)
number of electron 136.0000004 magnetization 0.0969564
augmentation part -7.7745836 magnetization 0.0549285
Broyden mixing:
rms(total) = 0.59844E+02 rms(broyden)= 0.59844E+02
rms(prec ) = 0.60097E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3926
0.7838 0.1970 0.1970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -806.48851787
-Hartree energ DENC = -1991.95007313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -287.47007356
PAW double counting = 1512487.32238039 -1511930.01779554
entropy T*S EENTRO = 0.01346786
eigenvalues EBANDS = -787.73529920
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 463.76187665 eV
energy without entropy = 463.74840879 energy(sigma->0) = 463.75738736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2184
total energy-change (2. order) : 0.4513203E+02 (-0.1103568E+02)
number of electron 136.0000008 magnetization 0.0985185
augmentation part -7.6279276 magnetization 0.2190701
Broyden mixing:
rms(total) = 0.30670E+02 rms(broyden)= 0.30669E+02
rms(prec ) = 0.30735E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3009
0.7868 0.1973 0.1973 0.0224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -806.48851787
-Hartree energ DENC = -2031.35659580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -286.07167309
PAW double counting = 2135809.22119444 -2135252.48539979
entropy T*S EENTRO = -0.01445115
eigenvalues EBANDS = -703.99844145
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 508.89390299 eV
energy without entropy = 508.90835414 energy(sigma->0) = 508.89872004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.3497367E+01 (-0.3375067E+01)
number of electron 136.0000010 magnetization 0.1029827
augmentation part -7.7900924 magnetization 0.1078177
Broyden mixing:
rms(total) = 0.24544E+02 rms(broyden)= 0.24544E+02
rms(prec ) = 0.24610E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3002
0.7738 0.2310 0.2310 0.1547 0.1107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -806.48851787
-Hartree energ DENC = -2031.28255983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -286.09969620
PAW double counting = 2129647.90528568 -2129091.15605652
entropy T*S EENTRO = -0.01230099
eigenvalues EBANDS = -707.55740600
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 505.39653597 eV
energy without entropy = 505.40883697 energy(sigma->0) = 505.40063630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2184
total energy-change (2. order) :-0.5223762E-01 (-0.1548120E+00)
number of electron 136.0000009 magnetization 0.1210709
augmentation part -7.7783070 magnetization 0.1037499
Broyden mixing:
rms(total) = 0.24612E+02 rms(broyden)= 0.24612E+02
rms(prec ) = 0.24682E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3905
0.7578 0.3955 0.3955 0.3955 0.1993 0.1993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -806.48851787
-Hartree energ DENC = -2032.68386711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -286.04355486
PAW double counting = 2103435.11145293 -2102878.42362461
entropy T*S EENTRO = -0.02526661
eigenvalues EBANDS = -706.19011121
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 505.34429836 eV
energy without entropy = 505.36956497 energy(sigma->0) = 505.35272056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.1461357E+01 (-0.9128317E-01)
number of electron 136.0000009 magnetization 0.1694244
augmentation part -7.7545354 magnetization 0.1105065
Broyden mixing:
rms(total) = 0.25935E+02 rms(broyden)= 0.25935E+02
rms(prec ) = 0.25988E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5410
0.7246 0.7867 0.7282 0.7282 0.2978 0.2978 0.2237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -806.48851787
-Hartree energ DENC = -2035.98228426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -285.85266359
PAW double counting = 2029619.96563479 -2029063.43043526
entropy T*S EENTRO = -0.00145914
eigenvalues EBANDS = -701.49240670
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 506.80565566 eV
energy without entropy = 506.80711480 energy(sigma->0) = 506.80614204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2280
total energy-change (2. order) :-0.3093024E+01 (-0.6127365E+00)
number of electron 136.0000010 magnetization 0.3993847
augmentation part -7.7407084 magnetization 0.2449510
Broyden mixing:
rms(total) = 0.27104E+02 rms(broyden)= 0.27104E+02
rms(prec ) = 0.27192E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5664
0.8556 0.8425 0.8425 0.7941 0.3592 0.3592 0.2389 0.2389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -806.48851787
-Hartree energ DENC = -2044.42120651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -285.57242329
PAW double counting = 1889026.37131968 -1888470.06755164
entropy T*S EENTRO = 0.03096757
eigenvalues EBANDS = -696.22774408
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 503.71263154 eV
energy without entropy = 503.68166397 energy(sigma->0) = 503.70230902
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.5026700E+01 (-0.2277802E+01)
number of electron 136.0000008 magnetization 0.3703105
augmentation part -7.6236769 magnetization 0.1817234
Broyden mixing:
rms(total) = 0.39423E+02 rms(broyden)= 0.39423E+02
rms(prec ) = 0.39437E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5077
0.7664 0.8078 0.8078 0.7882 0.3532 0.3532 0.2430 0.2430 0.2066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -806.48851787
-Hartree energ DENC = -2059.44109648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.10516963
PAW double counting = 1332677.98460666 -1332122.64262601
entropy T*S EENTRO = -0.04408825
eigenvalues EBANDS = -676.61156464
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 508.73933147 eV
energy without entropy = 508.78341972 energy(sigma->0) = 508.75402755
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
-----------------------------------------------------------------------------
| |
| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| Error EDDDAV: Call to ZHEGV failed. Returncode = 7 1 8 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
-----------------------------------------------------------------------------