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 2024.09.02 02:22:13
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 0.875 0.447 0.006-
2 0.967 0.641 0.545- 19 2.22 31 2.29
3 0.323 0.618 0.797- 11 1.84 32 1.92
4 0.011 0.140 0.969- 20 1.96 6 2.22 9 2.49
5 0.099 0.990 0.718- 22 1.65
6 0.801 0.062 0.974- 9 0.59 20 0.82 4 2.22
7 0.845 0.193 0.725- 12 2.66
8 0.944 0.197 0.290- 24 0.78
9 0.770 0.060 0.023- 6 0.59 20 0.63 4 2.49
10 0.558 0.322 0.344-
11 0.335 0.606 0.964- 3 1.84 32 2.25 17 2.65
12 0.020 0.278 0.871- 7 2.66
13 0.836 0.670 0.106-
14 0.014 0.799 0.271- 15 2.52
15 0.235 0.705 0.283- 33 2.05 31 2.28 14 2.52 17 2.64
16 0.744 0.550 0.841- 32 1.71
17 0.343 0.731 0.057- 33 1.67 21 2.00 15 2.64 11 2.65
18 0.265 0.904 0.901- 22 2.22
19 0.784 0.554 0.571- 2 2.22
20 0.832 0.080 0.039- 9 0.63 6 0.82 4 1.96
21 0.464 0.747 0.896- 17 2.00
22 0.225 0.010 0.836- 5 1.65 18 2.22
23 0.792 0.271 0.515-
24 0.902 0.175 0.342- 8 0.78
25 0.742 0.925 0.490-
26 0.068 0.392 0.501-
27 0.737 0.447 0.267-
28 0.448 0.288 0.925-
29 0.437 0.853 0.282-
30 0.420 0.575 0.556-
31 0.967 0.664 0.338- 15 2.28 2 2.29
32 0.564 0.601 0.835- 16 1.71 3 1.92 11 2.25
33 0.166 0.689 0.103- 17 1.67 15 2.05
34 0.391 0.109 0.726-
35 0.168 0.106 0.643-
-----------------------------------------------------------------------------
| |
| 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)
0.875372070 0.446806700 0.006439380
0.966886950 0.640753080 0.545293690
0.322920970 0.618284100 0.796621300
0.010585310 0.139976590 0.968866420
0.099337900 0.989880180 0.717870710
0.801367730 0.061808050 0.973758260
0.845193640 0.193057820 0.725250700
0.944378170 0.197044780 0.289705980
0.770024160 0.060329930 0.023010150
0.557864400 0.322461150 0.343764780
0.335245680 0.606335300 0.964467330
0.020441830 0.277710040 0.870918100
0.836433330 0.669689080 0.106016520
0.013525240 0.799392080 0.270957710
0.235111110 0.704886680 0.283392740
0.743654030 0.549918570 0.841022090
0.343215370 0.731170590 0.056730430
0.264745740 0.904498010 0.900537470
0.783563240 0.554349600 0.570747890
0.832415170 0.079753860 0.038514330
0.463675850 0.746653840 0.895877700
0.225406280 0.010401810 0.835821980
0.792031840 0.270731950 0.515099760
0.902410800 0.175035560 0.341849660
0.741563230 0.925331840 0.490196390
0.067509980 0.391655190 0.501075280
0.736590070 0.446885990 0.267378300
0.447798930 0.287586930 0.925202610
0.436940390 0.853442420 0.281570110
0.419585920 0.574618480 0.556138410
0.967183250 0.664234840 0.337948890
0.563506080 0.600823770 0.834793400
0.165611990 0.689275820 0.102739300
0.391056880 0.109188640 0.725873810
0.168499770 0.106258340 0.643161400
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)
0.87537207 0.44680670 0.00643938
0.96688695 0.64075308 0.54529369
0.32292097 0.61828410 0.79662130
0.01058531 0.13997659 0.96886642
0.09933790 0.98988018 0.71787071
0.80136773 0.06180805 0.97375826
0.84519364 0.19305782 0.72525070
0.94437817 0.19704478 0.28970598
0.77002416 0.06032993 0.02301015
0.55786440 0.32246115 0.34376478
0.33524568 0.60633530 0.96446733
0.02044183 0.27771004 0.87091810
0.83643333 0.66968908 0.10601652
0.01352524 0.79939208 0.27095771
0.23511111 0.70488668 0.28339274
0.74365403 0.54991857 0.84102209
0.34321537 0.73117059 0.05673043
0.26474574 0.90449801 0.90053747
0.78356324 0.55434960 0.57074789
0.83241517 0.07975386 0.03851433
0.46367585 0.74665384 0.89587770
0.22540628 0.01040181 0.83582198
0.79203184 0.27073195 0.51509976
0.90241080 0.17503556 0.34184966
0.74156323 0.92533184 0.49019639
0.06750998 0.39165519 0.50107528
0.73659007 0.44688599 0.26737830
0.44779893 0.28758693 0.92520261
0.43694039 0.85344242 0.28157011
0.41958592 0.57461848 0.55613841
0.96718325 0.66423484 0.33794889
0.56350608 0.60082377 0.83479340
0.16561199 0.68927582 0.10273930
0.39105688 0.10918864 0.72587381
0.16849977 0.10625834 0.64316140
position of ions in cartesian coordinates (Angst):
6.70806371 8.78560482 0.06978524
7.40935139 12.59919189 5.90948949
2.47457569 12.15738209 8.63319215
0.08111629 2.75237369 10.49985730
0.76123626 19.46411297 7.77975153
6.14096105 1.21533787 10.55287144
6.47680338 3.79611522 7.85973040
7.23686435 3.87451121 3.13961903
5.90077214 1.18627345 0.24936698
4.27497068 6.34058584 3.72546830
2.56902117 11.92243164 10.45218322
0.15664779 5.46064029 9.43836589
6.40967225 13.16816335 1.14892859
0.10364527 15.71852641 2.93643915
1.80167995 13.86025728 3.07120081
5.69869520 10.81310383 9.11437506
2.63009370 14.37708043 0.61480242
2.02877308 17.78523482 9.75935870
6.00452346 10.90023162 6.18534328
6.37888069 1.56820812 0.41738981
3.55319441 14.68152912 9.70885956
1.72731086 0.20453183 9.05802011
6.06941919 5.32342941 5.58227003
6.91526420 3.44174172 3.70471365
5.68267319 18.19489250 5.31238573
0.51733573 7.70115517 5.43028309
5.64456337 8.78716391 2.89764816
3.43152798 5.65485056 10.02666124
3.34831790 16.78132365 3.05144849
3.21532886 11.29878063 6.02701655
7.41162196 13.06091608 3.66243999
4.31820344 11.81405787 9.04687312
1.26910124 13.55329938 1.11341251
2.99670798 2.14698715 7.86648321
1.29123059 2.08936837 6.97010731
--------------------------------------------------------------------------------------------------------
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 186666. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3161. 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 1352
Maximum index for augmentation-charges 1051 (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) : 0.1178719E+04 (-0.3823835E+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 = -740.28630932
-Hartree energ DENC = -1951.77253682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -296.67802287
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.00906539
eigenvalues EBANDS = -173.79140245
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1178.71905344 eV
energy without entropy = 1178.72811883 energy(sigma->0) = 1178.72207524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) :-0.6648102E+03 (-0.6377249E+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 = -740.28630932
-Hartree energ DENC = -1951.77253682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -296.67802287
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.00264838
eigenvalues EBANDS = -838.60805904
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 513.90881387 eV
energy without entropy = 513.91146224 energy(sigma->0) = 513.90969666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2512
total energy-change (2. order) :-0.1708855E+03 (-0.1667172E+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 = -740.28630932
-Hartree energ DENC = -1951.77253682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -296.67802287
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.00042670
eigenvalues EBANDS = -1009.49665153
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 343.02329645 eV
energy without entropy = 343.02286976 energy(sigma->0) = 343.02315422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2488
total energy-change (2. order) :-0.2514301E+02 (-0.2468294E+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 = -740.28630932
-Hartree energ DENC = -1951.77253682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -296.67802287
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.02820606
eigenvalues EBANDS = -1034.61102625
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 317.88028897 eV
energy without entropy = 317.90849503 energy(sigma->0) = 317.88969099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2448
total energy-change (2. order) :-0.2831489E+01 (-0.2746739E+01)
number of electron 136.0000016 magnetization 0.1200069
augmentation part -9.2060119 magnetization -0.0749420
Broyden mixing:
rms(total) = 0.56629E+03 rms(broyden)= 0.56629E+03
rms(prec ) = 0.56631E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -740.28630932
-Hartree energ DENC = -1951.77253682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -296.67802287
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.02270617
eigenvalues EBANDS = -1037.44801494
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 315.04880018 eV
energy without entropy = 315.07150635 energy(sigma->0) = 315.05636891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.3561538E+02 (-0.1500515E+03)
number of electron 136.0000013 magnetization 0.0986218
augmentation part -7.2021704 magnetization 0.1794140
Broyden mixing:
rms(total) = 0.19947E+03 rms(broyden)= 0.19947E+03
rms(prec ) = 0.19955E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7401
0.7401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -740.28630932
-Hartree energ DENC = -2243.99771243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -287.68525596
PAW double counting = 28169064.78463287-28168509.85599951
entropy T*S EENTRO = 0.03613999
eigenvalues EBANDS = -712.41910227
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 350.66418106 eV
energy without entropy = 350.62804106 energy(sigma->0) = 350.65213439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2456
total energy-change (2. order) : 0.4209885E+02 (-0.7132955E+02)
number of electron 136.0000009 magnetization 0.0946586
augmentation part -7.8625324 magnetization 0.1893148
Broyden mixing:
rms(total) = 0.32073E+02 rms(broyden)= 0.32073E+02
rms(prec ) = 0.32510E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4293
0.7415 0.1171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -740.28630932
-Hartree energ DENC = -2145.24083027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -289.79933764
PAW double counting = 15355225.64487745-15354669.82136465
entropy T*S EENTRO = -0.00016490
eigenvalues EBANDS = -767.82162702
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 392.76303134 eV
energy without entropy = 392.76319624 energy(sigma->0) = 392.76308631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) : 0.1199822E+02 (-0.2923522E+02)
number of electron 136.0000005 magnetization 0.0956518
augmentation part -8.1576617 magnetization -0.0697589
Broyden mixing:
rms(total) = 0.52625E+02 rms(broyden)= 0.52625E+02
rms(prec ) = 0.52820E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2956
0.7403 0.0733 0.0733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -740.28630932
-Hartree energ DENC = -2139.09386658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -289.50255331
PAW double counting = 15335846.78984656-15335291.08252952
entropy T*S EENTRO = -0.02456958
eigenvalues EBANDS = -762.12655311
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 404.76125283 eV
energy without entropy = 404.78582242 energy(sigma->0) = 404.76944270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.3243142E+00 (-0.2321506E+01)
number of electron 136.0000006 magnetization 0.0879816
augmentation part -8.1734035 magnetization 0.0160359
Broyden mixing:
rms(total) = 0.58458E+02 rms(broyden)= 0.58458E+02
rms(prec ) = 0.58626E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2622
0.7392 0.1431 0.0833 0.0833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -740.28630932
-Hartree energ DENC = -2140.35711146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -289.41227142
PAW double counting = 15327073.67014925-15326517.99529912
entropy T*S EENTRO = -0.02855673
eigenvalues EBANDS = -761.24145023
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 404.43693866 eV
energy without entropy = 404.46549539 energy(sigma->0) = 404.44645757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2216
total energy-change (2. order) : 0.7264741E+00 (-0.1473652E+00)
number of electron 136.0000006 magnetization 0.0858346
augmentation part -8.1924916 magnetization 0.0604677
Broyden mixing:
rms(total) = 0.60868E+02 rms(broyden)= 0.60868E+02
rms(prec ) = 0.61026E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2708
0.7390 0.1661 0.1661 0.1413 0.1413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -740.28630932
-Hartree energ DENC = -2140.58161691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -289.36228875
PAW double counting = 15214901.99225742-15214346.30785833
entropy T*S EENTRO = 0.00675909
eigenvalues EBANDS = -760.38531812
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 405.16341278 eV
energy without entropy = 405.15665368 energy(sigma->0) = 405.16115975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2200
total energy-change (2. order) : 0.2055368E+00 (-0.1256459E-01)
number of electron 136.0000006 magnetization 0.0938440
augmentation part -8.1970062 magnetization 0.0699433
Broyden mixing:
rms(total) = 0.61214E+02 rms(broyden)= 0.61214E+02
rms(prec ) = 0.61369E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2288
0.7391 0.1692 0.1692 0.1397 0.1397 0.0159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -740.28630932
-Hartree energ DENC = -2140.42429487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -289.36520928
PAW double counting = 15192570.40744002-15192014.71907848
entropy T*S EENTRO = 0.00021907
eigenvalues EBANDS = -760.33160523
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 405.36894961 eV
energy without entropy = 405.36873054 energy(sigma->0) = 405.36887659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2448
total energy-change (2. order) :-0.3339117E+00 (-0.3428211E-01)
number of electron 136.0000006 magnetization -0.0617678
augmentation part -8.2050833 magnetization -0.1183542
Broyden mixing:
rms(total) = 0.60789E+02 rms(broyden)= 0.60789E+02
rms(prec ) = 0.60947E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4616
0.4779 0.4779 0.7316 0.4522 0.4522 0.3198 0.3198
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -740.28630932
-Hartree energ DENC = -2142.57717775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -289.29000009
PAW double counting = 15303556.62100137-15303000.96044113
entropy T*S EENTRO = -0.03640561
eigenvalues EBANDS = -758.52341730
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 405.03503788 eV
energy without entropy = 405.07144348 energy(sigma->0) = 405.04717308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.6600372E+01 (-0.1401702E+01)
number of electron 136.0000010 magnetization -0.1434227
augmentation part -8.2148431 magnetization 0.0837908
Broyden mixing:
rms(total) = 0.56112E+02 rms(broyden)= 0.56112E+02
rms(prec ) = 0.56252E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4432
0.7330 0.5300 0.5300 0.4876 0.4876 0.3124 0.3124 0.1530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -740.28630932
-Hartree energ DENC = -2134.71426730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -289.67520875
PAW double counting = 13399799.20681404-13399243.31053276
entropy T*S EENTRO = -0.01758998
eigenvalues EBANDS = -759.65528376
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 411.63540987 eV
energy without entropy = 411.65299985 energy(sigma->0) = 411.64127319
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) :-0.5558295E+01 (-0.5164835E+00)
number of electron 136.0000009 magnetization -0.4939445
augmentation part -8.2466774 magnetization -0.0772688
Broyden mixing:
rms(total) = 0.56820E+02 rms(broyden)= 0.56820E+02
rms(prec ) = 0.56983E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5180
0.6507 0.6507 0.7479 0.5748 0.5748 0.3915 0.3915 0.3401 0.3401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -740.28630932
-Hartree energ DENC = -2130.94102769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -289.80318804
PAW double counting = 12727526.74286533-12726970.74398068
entropy T*S EENTRO = -0.00271261
eigenvalues EBANDS = -768.97631977
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 406.07711492 eV
energy without entropy = 406.07982753 energy(sigma->0) = 406.07801913
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.1454383E+02 (-0.8432164E+01)
number of electron 136.0000011 magnetization -0.6642571
augmentation part -8.3924255 magnetization -0.4937486
Broyden mixing:
rms(total) = 0.67667E+02 rms(broyden)= 0.67667E+02
rms(prec ) = 0.67861E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5014
0.6948 0.6948 0.6233 0.6233 0.7539 0.4097 0.4097 0.3432 0.3432 0.1181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -740.28630932
-Hartree energ DENC = -2132.22245587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -289.37898154
PAW double counting = 11247013.69258351-11246457.48805524
entropy T*S EENTRO = -0.01254482
eigenvalues EBANDS = -782.85873596
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 391.53328845 eV
energy without entropy = 391.54583327 energy(sigma->0) = 391.53747006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) :-0.3541016E+01 (-0.4021076E+01)
number of electron 136.0000011 magnetization -0.6734836
augmentation part -8.5852578 magnetization 0.0256432
Broyden mixing:
rms(total) = 0.76198E+02 rms(broyden)= 0.76198E+02
rms(prec ) = 0.76346E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4844
0.7117 0.7117 0.6091 0.6091 0.7546 0.3894 0.3894 0.3423 0.3423 0.2344
0.2344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -740.28630932
-Hartree energ DENC = -2128.43336819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -289.17148938
PAW double counting = 10661518.57050221-10660962.25867042
entropy T*S EENTRO = -0.01937586
eigenvalues EBANDS = -790.49680407
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 387.99227266 eV
energy without entropy = 388.01164852 energy(sigma->0) = 387.99873128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
-----------------------------------------------------------------------------
| |
| 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!!! <---- |
| |
-----------------------------------------------------------------------------