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 01:20:48
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 0.014 0.684 0.722- 31 1.07
2 0.367 0.923 0.375-
3 0.952 0.531 0.642- 11 1.66 8 2.05 20 2.29
4 0.443 0.503 0.892-
5 0.948 0.915 0.386- 12 2.08 6 2.48
6 0.907 0.017 0.517- 5 2.48
7 0.304 0.946 0.003-
8 0.071 0.584 0.502- 20 0.31 3 2.05
9 0.557 0.759 0.987- 19 1.88 16 1.97
10 0.282 0.555 0.288-
11 0.800 0.472 0.664- 3 1.66 27 1.78
12 0.093 0.868 0.524- 5 2.08 25 2.50
13 0.664 0.294 0.965-
14 0.650 0.506 0.321- 33 1.66
15 0.486 0.098 0.536-
16 0.780 0.709 0.997- 19 1.74 9 1.97
17 0.195 0.395 0.245-
18 0.934 0.527 0.986-
19 0.741 0.763 0.873- 23 1.56 16 1.74 9 1.88 30 2.65
20 0.070 0.597 0.489- 8 0.31 3 2.29
21 0.112 0.137 0.593- 28 1.98
22 0.455 0.754 0.254-
23 0.788 0.792 0.743- 19 1.56 30 2.18 31 2.42
24 0.827 0.978 0.942-
25 0.133 0.871 0.753- 30 1.34 12 2.50
26 0.780 0.042 0.293-
27 0.844 0.384 0.642- 34 0.80 11 1.78
28 0.248 0.182 0.726- 21 1.98
29 0.486 0.058 0.074-
30 0.028 0.832 0.822- 25 1.34 31 2.12 23 2.18 19 2.65
31 0.059 0.730 0.762- 1 1.07 30 2.12 23 2.42
32 0.663 0.625 0.178-
33 0.527 0.458 0.412- 14 1.66
34 0.910 0.369 0.692- 27 0.80
35 0.475 0.044 0.384-
-----------------------------------------------------------------------------
| |
| 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)
0.013701410 0.683566880 0.722436820
0.366512940 0.923180260 0.375244200
0.952424080 0.530599580 0.641610280
0.442584680 0.503361120 0.891542630
0.948465680 0.914763120 0.386192390
0.907235050 0.016728940 0.517395370
0.303693950 0.945778230 0.002650510
0.070892990 0.583504900 0.501968160
0.557382910 0.758673440 0.986828810
0.282247310 0.554649390 0.287996810
0.799981360 0.471906300 0.664003640
0.092802690 0.867627390 0.524259810
0.664411480 0.294229540 0.964515890
0.650261460 0.505733000 0.321294870
0.485755820 0.098435620 0.535815910
0.780135150 0.709263550 0.996632570
0.195329550 0.395319060 0.245391780
0.933967100 0.527462020 0.985585370
0.740986320 0.763223470 0.872524310
0.069623230 0.597363910 0.489056490
0.111903010 0.136879960 0.593276370
0.455192260 0.753933880 0.253940560
0.787777350 0.792423000 0.742858100
0.827248070 0.978301500 0.942466020
0.133098270 0.871311710 0.753213990
0.780364950 0.042369170 0.293147610
0.843608690 0.383573250 0.642140030
0.247748590 0.181626250 0.726148750
0.486302440 0.057928930 0.074290630
0.028490230 0.832357790 0.822098540
0.058981920 0.730322210 0.762229730
0.662753180 0.624921920 0.178033380
0.526586070 0.457615930 0.411666790
0.910230690 0.368754120 0.691837650
0.475371290 0.044341890 0.384371970
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)
0.01370141 0.68356688 0.72243682
0.36651294 0.92318026 0.37524420
0.95242408 0.53059958 0.64161028
0.44258468 0.50336112 0.89154263
0.94846568 0.91476312 0.38619239
0.90723505 0.01672894 0.51739537
0.30369395 0.94577823 0.00265051
0.07089299 0.58350490 0.50196816
0.55738291 0.75867344 0.98682881
0.28224731 0.55464939 0.28799681
0.79998136 0.47190630 0.66400364
0.09280269 0.86762739 0.52425981
0.66441148 0.29422954 0.96451589
0.65026146 0.50573300 0.32129487
0.48575582 0.09843562 0.53581591
0.78013515 0.70926355 0.99663257
0.19532955 0.39531906 0.24539178
0.93396710 0.52746202 0.98558537
0.74098632 0.76322347 0.87252431
0.06962323 0.59736391 0.48905649
0.11190301 0.13687996 0.59327637
0.45519226 0.75393388 0.25394056
0.78777735 0.79242300 0.74285810
0.82724807 0.97830150 0.94246602
0.13309827 0.87131171 0.75321399
0.78036495 0.04236917 0.29314761
0.84360869 0.38357325 0.64214003
0.24774859 0.18162625 0.72614875
0.48630244 0.05792893 0.07429063
0.02849023 0.83235779 0.82209854
0.05898192 0.73032221 0.76222973
0.66275318 0.62492192 0.17803338
0.52658607 0.45761593 0.41166679
0.91023069 0.36875412 0.69183765
0.47537129 0.04434189 0.38437197
position of ions in cartesian coordinates (Angst):
0.10499527 13.44104392 7.82923565
2.80862531 18.15258577 4.06661896
7.29852097 10.43323260 6.95329742
3.39157066 9.89764004 9.66187928
7.26818735 17.98707870 4.18526734
6.95223291 0.32894282 5.60714815
2.32723711 18.59693191 0.02872427
0.54326007 11.47351520 5.43995946
4.27128098 14.91787172 10.69452039
2.16288936 10.90612642 3.12109631
6.13033716 9.27914077 7.19598009
0.71115629 17.06024413 5.68153987
5.09145161 5.78546487 10.45270947
4.98301859 9.94427855 3.48195604
3.72239542 1.93554944 5.80677633
5.97825367 13.94632011 10.80076629
1.49682987 7.77319821 2.65937452
7.15708328 10.37153845 10.68104491
5.67825227 15.00733941 9.45577280
0.53352977 11.74602630 5.30003234
0.85752396 2.69148434 6.42949027
3.48818381 14.82467728 2.75201987
6.03681661 15.58149269 8.05054637
6.33928469 19.23644022 10.21374930
1.01994535 17.13268928 8.16277585
5.98001465 0.83310923 3.17691687
6.46465775 7.54223917 6.95903846
1.89852222 3.57133512 7.86946280
3.72658423 1.13906234 0.80510687
0.21832348 16.36673446 8.90929562
0.45198435 14.36039865 8.26048176
5.07874389 12.28790221 1.92939403
4.03528171 8.99814779 4.46134004
6.97518880 7.25084914 7.49762449
3.64281773 0.87189902 4.16553898
--------------------------------------------------------------------------------------------------------
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 186671. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3166. 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 1353
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) : 0.1221003E+04 (-0.3820730E+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 = -287.45607433
-Hartree energ DENC = -2363.91127661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -294.36783509
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.02880784
eigenvalues EBANDS = -174.48982086
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1221.00257557 eV
energy without entropy = 1221.03138341 energy(sigma->0) = 1221.01217818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.6262580E+03 (-0.5993844E+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 = -287.45607433
-Hartree energ DENC = -2363.91127661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -294.36783509
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.00307629
eigenvalues EBANDS = -800.77975151
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 594.74452905 eV
energy without entropy = 594.74145276 energy(sigma->0) = 594.74350362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2352
total energy-change (2. order) :-0.1380593E+03 (-0.1325037E+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 = -287.45607433
-Hartree energ DENC = -2363.91127661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -294.36783509
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.01125822
eigenvalues EBANDS = -938.82474352
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 456.68520253 eV
energy without entropy = 456.69646075 energy(sigma->0) = 456.68895527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.1996865E+02 (-0.1969257E+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 = -287.45607433
-Hartree energ DENC = -2363.91127661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -294.36783509
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.02067574
eigenvalues EBANDS = -958.82532842
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 436.71655158 eV
energy without entropy = 436.69587585 energy(sigma->0) = 436.70965967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.6689400E+00 (-0.6637637E+00)
number of electron 135.9999956 magnetization 0.0918796
augmentation part -8.2455543 magnetization 0.0877447
Broyden mixing:
rms(total) = 0.12004E+03 rms(broyden)= 0.12004E+03
rms(prec ) = 0.12010E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -287.45607433
-Hartree energ DENC = -2363.91127661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -294.36783509
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.02337020
eigenvalues EBANDS = -959.49696285
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 436.04761162 eV
energy without entropy = 436.02424142 energy(sigma->0) = 436.03982156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2496
total energy-change (2. order) : 0.1471565E+01 (-0.1468393E+03)
number of electron 135.9999966 magnetization 0.1226184
augmentation part -7.5971103 magnetization -0.2589306
Broyden mixing:
rms(total) = 0.39916E+02 rms(broyden)= 0.39915E+02
rms(prec ) = 0.40203E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7511
0.7511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -287.45607433
-Hartree energ DENC = -2662.32136596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.73232765
PAW double counting = 1684731.28536336 -1684174.71408479
entropy T*S EENTRO = 0.02765223
eigenvalues EBANDS = -664.65777396
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 437.51917659 eV
energy without entropy = 437.49152436 energy(sigma->0) = 437.50995918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2368
total energy-change (2. order) : 0.5271395E+02 (-0.5053150E+02)
number of electron 135.9999964 magnetization 0.1226271
augmentation part -7.8050179 magnetization 0.0201672
Broyden mixing:
rms(total) = 0.15987E+02 rms(broyden)= 0.15986E+02
rms(prec ) = 0.16659E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4003
0.7474 0.0532
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -287.45607433
-Hartree energ DENC = -2488.36229094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -286.14175700
PAW double counting = 938250.48982128 -937693.83788610
entropy T*S EENTRO = 0.03153493
eigenvalues EBANDS = -784.57800935
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 490.23312619 eV
energy without entropy = 490.20159126 energy(sigma->0) = 490.22261455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) : 0.3109285E+01 (-0.1700269E+02)
number of electron 135.9999960 magnetization 0.1273828
augmentation part -7.9249142 magnetization 0.1291684
Broyden mixing:
rms(total) = 0.33126E+02 rms(broyden)= 0.33126E+02
rms(prec ) = 0.33425E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3375
0.7309 0.1343 0.1473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -287.45607433
-Hartree energ DENC = -2498.35290129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -286.05375765
PAW double counting = 945122.07593591 -944565.51148937
entropy T*S EENTRO = 0.00347338
eigenvalues EBANDS = -771.45056273
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 493.34241162 eV
energy without entropy = 493.33893824 energy(sigma->0) = 493.34125383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2376
total energy-change (2. order) : 0.1401921E+02 (-0.4228169E+01)
number of electron 135.9999961 magnetization 0.1342529
augmentation part -7.8928970 magnetization 0.0692165
Broyden mixing:
rms(total) = 0.41017E+02 rms(broyden)= 0.41017E+02
rms(prec ) = 0.41134E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3818
0.7578 0.2672 0.2512 0.2512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -287.45607433
-Hartree energ DENC = -2503.31955795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -286.31875282
PAW double counting = 853601.50135171 -853044.84312008
entropy T*S EENTRO = -0.03107195
eigenvalues EBANDS = -752.25894052
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 507.36162174 eV
energy without entropy = 507.39269369 energy(sigma->0) = 507.37197906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.3557314E+01 (-0.1149893E+01)
number of electron 135.9999960 magnetization 0.1347329
augmentation part -7.9025304 magnetization 0.0562557
Broyden mixing:
rms(total) = 0.42785E+02 rms(broyden)= 0.42785E+02
rms(prec ) = 0.42950E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3910
0.7581 0.3515 0.3221 0.3221 0.2011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -287.45607433
-Hartree energ DENC = -2505.20381898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -286.28167626
PAW double counting = 869155.96624183 -868599.28379792
entropy T*S EENTRO = 0.03225076
eigenvalues EBANDS = -754.05660543
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 503.80430737 eV
energy without entropy = 503.77205661 energy(sigma->0) = 503.79355712
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.3661679E-02 (-0.6134999E-01)
number of electron 135.9999960 magnetization 0.1334651
augmentation part -7.9075106 magnetization 0.0588548
Broyden mixing:
rms(total) = 0.42487E+02 rms(broyden)= 0.42487E+02
rms(prec ) = 0.42652E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3521
0.7564 0.3233 0.3395 0.3395 0.2374 0.1168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -287.45607433
-Hartree energ DENC = -2504.86267860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -286.28447508
PAW double counting = 869060.74815480 -868504.06121240
entropy T*S EENTRO = 0.03128924
eigenvalues EBANDS = -754.39482227
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 503.80796905 eV
energy without entropy = 503.77667982 energy(sigma->0) = 503.79753931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) : 0.9552076E+00 (-0.4396452E-01)
number of electron 135.9999959 magnetization 0.1402456
augmentation part -7.8909871 magnetization 0.0551064
Broyden mixing:
rms(total) = 0.42432E+02 rms(broyden)= 0.42432E+02
rms(prec ) = 0.42584E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3943
0.7541 0.4365 0.3685 0.3685 0.2650 0.2839 0.2839
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -287.45607433
-Hartree energ DENC = -2501.75332196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -286.48102066
PAW double counting = 876637.14304214 -876080.37859773
entropy T*S EENTRO = 0.03366860
eigenvalues EBANDS = -756.43230709
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 504.76317666 eV
energy without entropy = 504.72950806 energy(sigma->0) = 504.75195379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.7007895E+01 (-0.1218634E+01)
number of electron 135.9999960 magnetization 0.1264753
augmentation part -7.8936238 magnetization 0.1127175
Broyden mixing:
rms(total) = 0.44032E+02 rms(broyden)= 0.44032E+02
rms(prec ) = 0.44104E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4242
0.7596 0.4550 0.4550 0.4333 0.4333 0.2827 0.2872 0.2872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -287.45607433
-Hartree energ DENC = -2513.45509879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -285.93664185
PAW double counting = 818762.36232920 -818205.81768130
entropy T*S EENTRO = -0.02628191
eigenvalues EBANDS = -737.98726675
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 511.77107196 eV
energy without entropy = 511.79735388 energy(sigma->0) = 511.77983260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) : 0.5495231E+01 (-0.1557999E+01)
number of electron 135.9999962 magnetization 0.1487390
augmentation part -7.9123650 magnetization 0.0788419
Broyden mixing:
rms(total) = 0.38906E+02 rms(broyden)= 0.38906E+02
rms(prec ) = 0.38935E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5510
0.9054 0.9054 0.5964 0.7302 0.4360 0.4360 0.3192 0.3192 0.3115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -287.45607433
-Hartree energ DENC = -2522.21774600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -285.91756945
PAW double counting = 934416.35102728 -933859.88222853
entropy T*S EENTRO = -0.02712687
eigenvalues EBANDS = -723.67176644
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 517.26630335 eV
energy without entropy = 517.29343022 energy(sigma->0) = 517.27534564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.2716140E+01 (-0.1134630E+01)
number of electron 135.9999964 magnetization 0.1520197
augmentation part -8.0254122 magnetization 0.2111951
Broyden mixing:
rms(total) = 0.47457E+02 rms(broyden)= 0.47457E+02
rms(prec ) = 0.47483E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5294
0.9866 0.9866 0.6076 0.7281 0.4549 0.4549 0.3178 0.3178 0.3230 0.1170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -287.45607433
-Hartree energ DENC = -2532.16270362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -285.34432379
PAW double counting = 670359.86361250 -669803.44150127
entropy T*S EENTRO = -0.02390426
eigenvalues EBANDS = -716.97272993
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 514.55016299 eV
energy without entropy = 514.57406724 energy(sigma->0) = 514.55813107
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.1890238E+01 (-0.5080498E+00)
number of electron 135.9999965 magnetization 0.1357629
augmentation part -8.0666979 magnetization 0.1103281
Broyden mixing:
rms(total) = 0.54472E+02 rms(broyden)= 0.54472E+02
rms(prec ) = 0.54502E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5081
0.8190 0.8190 0.5580 0.5580 0.7273 0.4662 0.4662 0.3281 0.3281 0.3377
0.1815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -287.45607433
-Hartree energ DENC = -2530.75112842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -285.26677406
PAW double counting = 618667.40439614 -618110.97088209
entropy T*S EENTRO = -0.01708897
eigenvalues EBANDS = -720.37031059
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 512.65992537 eV
energy without entropy = 512.67701434 energy(sigma->0) = 512.66562169
--------------------------------------------------------------------------------------------------------
----------------------------------------- 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!!! <---- |
| |
-----------------------------------------------------------------------------