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 13:47:38
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.32 0.73
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.928 0.528 0.108- 19 2.31 14 2.39 3 2.43
2 0.853 0.233 0.428- 4 2.34 13 2.38 20 2.43
3 0.136 0.449 0.196- 8 2.31 17 2.35 7 2.38 1 2.43
4 0.096 0.283 0.334- 18 2.29 2 2.34 7 2.35 8 2.62
5 0.819 0.334 0.026- 14 2.34 23 2.34 7 2.35 10 2.37
6 0.957 0.422 0.518- 8 2.33 13 2.37 24 2.39 11 2.41 9 2.61
7 0.082 0.334 0.137- 21 2.34 5 2.35 4 2.35 3 2.38
8 0.199 0.407 0.390- 3 2.31 6 2.33 22 2.38 4 2.62 18 2.65
9 0.832 0.546 0.519- 27 2.37 11 2.37 6 2.61
10 0.772 0.245 0.883- 5 2.37 28 2.38 12 2.40 31 2.46
11 0.060 0.511 0.653- 16 2.36 9 2.37 25 2.41 6 2.41
12 0.016 0.206 0.763- 26 2.34 10 2.40 15 2.52
13 0.903 0.311 0.593- 31 2.32 6 2.37 2 2.38 15 2.40
14 0.865 0.445 0.955- 16 2.33 5 2.34 32 2.35 1 2.39
15 0.139 0.324 0.737- 29 2.33 16 2.38 13 2.40 26 2.51 12 2.52
16 0.099 0.435 0.818- 14 2.33 30 2.35 11 2.36 15 2.38
17 0.421 0.463 0.121- 19 2.29 30 2.33 3 2.35 23 2.52
18 0.367 0.291 0.422- 4 2.29 29 2.33 20 2.35 8 2.65
19 0.689 0.483 0.208- 17 2.29 1 2.31 24 2.34
20 0.645 0.313 0.342- 18 2.35 23 2.35 24 2.40 2 2.43
21 0.327 0.319 0.011- 7 2.34 26 2.34 30 2.38 23 2.38
22 0.436 0.437 0.521- 24 2.37 8 2.38 29 2.44 27 2.47 25 2.49
23 0.564 0.348 0.143- 5 2.34 20 2.35 21 2.38 17 2.52
24 0.693 0.429 0.401- 19 2.34 22 2.37 6 2.39 20 2.40
25 0.316 0.554 0.549- 35 1.77 11 2.41 22 2.49 27 2.55
26 0.276 0.233 0.867- 21 2.34 12 2.34 28 2.40 15 2.51
27 0.599 0.517 0.653- 35 1.67 32 2.36 9 2.37 22 2.47 25 2.55
28 0.539 0.210 0.752- 10 2.38 26 2.40 31 2.53
29 0.398 0.328 0.624- 18 2.33 15 2.33 31 2.38 22 2.44
30 0.369 0.428 0.919- 32 2.32 17 2.33 16 2.35 21 2.38
31 0.671 0.327 0.728- 13 2.32 29 2.38 32 2.38 10 2.46 28 2.53
32 0.631 0.438 0.814- 30 2.32 14 2.35 27 2.36 31 2.38
33 0.649 0.694 0.627-
34 0.657 0.706 0.560-
35 0.453 0.580 0.671- 27 1.67 25 1.77
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)
0.928474820 0.528448390 0.108171660
0.853186860 0.233337650 0.428496120
0.135657950 0.448597740 0.195654320
0.096181570 0.283399300 0.333501160
0.818821740 0.333852300 0.026242090
0.957222160 0.421894470 0.518106070
0.082422770 0.333959560 0.137091560
0.198742130 0.406829040 0.389968660
0.831546550 0.545525420 0.519431170
0.772326230 0.244534200 0.882900620
0.059800040 0.511248960 0.652531360
0.016328210 0.205851170 0.763490940
0.902788940 0.310777670 0.593405140
0.864655300 0.444641520 0.954601910
0.139207550 0.323759430 0.736777560
0.098810080 0.435154880 0.818412820
0.420772470 0.462949700 0.121263630
0.366760550 0.290550470 0.421661360
0.688876820 0.482937450 0.208017460
0.645370130 0.313227200 0.341626110
0.326899960 0.319110360 0.010671830
0.435564990 0.437001430 0.520932000
0.563801040 0.348251930 0.142522750
0.693304290 0.429376320 0.400716910
0.315843520 0.553911070 0.548694230
0.276339350 0.232546480 0.866509490
0.598934370 0.517290420 0.653416310
0.538549410 0.210008280 0.751873660
0.398382980 0.327638980 0.624224030
0.368781280 0.427936520 0.919499020
0.671229220 0.327034900 0.728404830
0.631144470 0.437556270 0.814187910
0.648725920 0.693709110 0.627461540
0.657035730 0.705984550 0.559933310
0.452970960 0.579838980 0.671492650
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= 105
number of dos NEDOS = 301 number of ions NIONS = 35
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 207360
max r-space proj IRMAX = 1449 max aug-charges IRDMAX= 4445
dimension x,y,z NGX = 40 NGY = 96 NGZ = 54
dimension x,y,z NGXF= 80 NGYF= 192 NGZF= 108
support grid NGXF= 80 NGYF= 192 NGZF= 108
ions per type = 32 2 1
NGX,Y,Z is equivalent to a cutoff of 8.68, 8.12, 8.28 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.23, 16.57 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 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 1.00 16.00
Ionic Valenz
ZVAL = 4.00 1.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 136.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.24E-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 37
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)
0.92847482 0.52844839 0.10817166
0.85318686 0.23333765 0.42849612
0.13565795 0.44859774 0.19565432
0.09618157 0.28339930 0.33350116
0.81882174 0.33385230 0.02624209
0.95722216 0.42189447 0.51810607
0.08242277 0.33395956 0.13709156
0.19874213 0.40682904 0.38996866
0.83154655 0.54552542 0.51943117
0.77232623 0.24453420 0.88290062
0.05980004 0.51124896 0.65253136
0.01632821 0.20585117 0.76349094
0.90278894 0.31077767 0.59340514
0.86465530 0.44464152 0.95460191
0.13920755 0.32375943 0.73677756
0.09881008 0.43515488 0.81841282
0.42077247 0.46294970 0.12126363
0.36676055 0.29055047 0.42166136
0.68887682 0.48293745 0.20801746
0.64537013 0.31322720 0.34162611
0.32689996 0.31911036 0.01067183
0.43556499 0.43700143 0.52093200
0.56380104 0.34825193 0.14252275
0.69330429 0.42937632 0.40071691
0.31584352 0.55391107 0.54869423
0.27633935 0.23254648 0.86650949
0.59893437 0.51729042 0.65341631
0.53854941 0.21000828 0.75187366
0.39838298 0.32763898 0.62422403
0.36878128 0.42793652 0.91949902
0.67122922 0.32703490 0.72840483
0.63114447 0.43755627 0.81418791
0.64872592 0.69370911 0.62746154
0.65703573 0.70598455 0.55993331
0.45297096 0.57983898 0.67149265
position of ions in cartesian coordinates (Angst):
7.11499539 10.39093354 1.17228440
6.53805623 4.58814155 4.64372386
1.03956044 8.82082222 2.12035674
0.73704899 5.57250878 3.61423878
6.27471288 6.56457116 0.28439235
7.33528913 8.29575315 5.61485019
0.63161393 6.56668022 1.48569688
1.52298082 7.99952010 4.22619176
6.37222437 10.72672089 5.62921064
5.91841313 4.80830043 9.56822357
0.45825369 10.05273943 7.07165201
0.12512471 4.04767214 8.27414982
6.91816193 6.11085240 6.43088579
6.62594003 8.74303067 10.34526910
1.06676138 6.36611405 7.98464998
0.75719152 8.55649392 8.86935252
3.22442151 9.10302625 1.31416549
2.81052277 5.71312295 4.56965379
5.27893196 9.49604737 2.25433930
4.94553584 6.15901776 3.70229098
2.50506708 6.27469892 0.11565340
3.33777807 8.59280282 5.64547553
4.32046375 6.84771252 1.54455610
5.31286010 8.44286952 4.34267334
2.42034048 10.89160876 5.94634203
2.11761607 4.57258469 9.39058864
4.58969397 10.17153326 7.08124244
4.12695798 4.12941381 8.14825034
3.05284861 6.44239803 6.76487811
2.82600783 8.41455859 9.96484995
5.14369664 6.43051994 7.89391253
4.83652319 8.60371269 8.82356607
4.97125160 13.64047160 6.79996385
5.03493050 13.88184481 6.06814286
3.47116176 11.40143185 7.27714044
--------------------------------------------------------------------------------------------------------
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 254496. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3164. kBytes
fftplans : 19938. kBytes
grid : 66726. kBytes
one-center: 215. kBytes
wavefun : 134453. 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 35.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1353
Maximum index for augmentation-charges 1464 (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 : 1680
total energy-change (2. order) : 0.5986710E+03 (-0.3891114E+04)
number of electron 136.0000000 magnetization 35.0000000
augmentation part 136.0000000 magnetization 35.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9020.14070857
-Hartree energ DENC = -12302.25638674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.14942714
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.00894202
eigenvalues EBANDS = -196.51305102
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 598.67096986 eV
energy without entropy = 598.67991188 energy(sigma->0) = 598.67395054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2253
total energy-change (2. order) :-0.6878470E+03 (-0.6533379E+03)
number of electron 136.0000000 magnetization 35.0000000
augmentation part 136.0000000 magnetization 35.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9020.14070857
-Hartree energ DENC = -12302.25638674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.14942714
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.00388552
eigenvalues EBANDS = -884.36513624
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.17605886 eV
energy without entropy = -89.17217334 energy(sigma->0) = -89.17476369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2091
total energy-change (2. order) :-0.7349641E+02 (-0.7172635E+02)
number of electron 136.0000000 magnetization 35.0000000
augmentation part 136.0000000 magnetization 35.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9020.14070857
-Hartree energ DENC = -12302.25638674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.14942714
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02407243
eigenvalues EBANDS = -957.84135508
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -162.67246461 eV
energy without entropy = -162.64839218 energy(sigma->0) = -162.66444047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) :-0.3038596E+01 (-0.3018113E+01)
number of electron 136.0000000 magnetization 35.0000000
augmentation part 136.0000000 magnetization 35.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9020.14070857
-Hartree energ DENC = -12302.25638674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.14942714
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02606353
eigenvalues EBANDS = -960.87795953
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.71106016 eV
energy without entropy = -165.68499663 energy(sigma->0) = -165.70237231
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2406
total energy-change (2. order) :-0.1540732E+00 (-0.1539958E+00)
number of electron 135.9999977 magnetization 30.2923721
augmentation part -6.9920179 magnetization 27.0975302
Broyden mixing:
rms(total) = 0.25345E+01 rms(broyden)= 0.25343E+01
rms(prec ) = 0.26712E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9020.14070857
-Hartree energ DENC = -12302.25638674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.14942714
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02613596
eigenvalues EBANDS = -961.03196031
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.86513337 eV
energy without entropy = -165.83899742 energy(sigma->0) = -165.85642139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2319
total energy-change (2. order) :-0.1048384E+05 (-0.1009859E+05)
number of electron 136.0000028 magnetization 30.1629511
augmentation part -6.7665203 magnetization 25.0384770
Broyden mixing:
rms(total) = 0.10382E+02 rms(broyden)= 0.10223E+02
rms(prec ) = 0.10816E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0198
0.0198
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9020.14070857
-Hartree energ DENC = -12409.31523748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -245.99368772
PAW double counting = 6205.45237018 -5646.23001020
entropy T*S EENTRO = 0.01184622
eigenvalues EBANDS = -11353.86123352
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -10649.70745625 eV
energy without entropy = -10649.71930247 energy(sigma->0) = -10649.71140499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1941
total energy-change (2. order) : 0.1052746E+05 (-0.7041941E+03)
number of electron 135.9999987 magnetization 28.0098818
augmentation part -6.9312909 magnetization 21.3627342
Broyden mixing:
rms(total) = 0.28370E+01 rms(broyden)= 0.24335E+01
rms(prec ) = 0.24667E+01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2251
0.4121 0.0382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9020.14070857
-Hartree energ DENC = -12404.76530805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -236.94373521
PAW double counting = 6394.66156620 -5834.72609249
entropy T*S EENTRO = -0.00214364
eigenvalues EBANDS = -840.70174091
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.24895782 eV
energy without entropy = -122.24681418 energy(sigma->0) = -122.24824327
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2121
total energy-change (2. order) :-0.1343535E+02 (-0.1002612E+02)
number of electron 135.9999983 magnetization 22.8664433
augmentation part -7.0439857 magnetization 19.7991957
Broyden mixing:
rms(total) = 0.15259E+01 rms(broyden)= 0.14978E+01
rms(prec ) = 0.15304E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5691
1.2859 0.0368 0.3845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9020.14070857
-Hartree energ DENC = -12437.22402882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -243.02970347
PAW double counting = 8823.85519880 -8263.79652498
entropy T*S EENTRO = -0.02548657
eigenvalues EBANDS = -815.69225947
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -135.68430824 eV
energy without entropy = -135.65882168 energy(sigma->0) = -135.67581272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2082
total energy-change (2. order) :-0.3143350E+01 (-0.3042171E+01)
number of electron 135.9999978 magnetization 19.2424249
augmentation part -7.0017002 magnetization 16.8529033
Broyden mixing:
rms(total) = 0.99973E+00 rms(broyden)= 0.99792E+00
rms(prec ) = 0.10259E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7340
1.7465 0.0368 0.6763 0.4764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9020.14070857
-Hartree energ DENC = -12491.92888936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -240.49286266
PAW double counting = 12831.70483800 -12275.64571873
entropy T*S EENTRO = -0.03288726
eigenvalues EBANDS = -762.66063439
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.82765813 eV
energy without entropy = -138.79477087 energy(sigma->0) = -138.81669571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3099
total energy-change (2. order) :-0.5086724E+03 (-0.4328044E+03)
number of electron 135.9999962 magnetization 18.8522386
augmentation part -6.8965166 magnetization 14.4041437
Broyden mixing:
rms(total) = 0.80167E+01 rms(broyden)= 0.78798E+01
rms(prec ) = 0.86335E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6096
1.8028 0.7080 0.4681 0.0368 0.0323
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9020.14070857
-Hartree energ DENC = -12522.47122418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -240.96617732
PAW double counting = 14059.24278402 -13495.41300888
entropy T*S EENTRO = -0.00741128
eigenvalues EBANDS = -1248.11348572
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -647.50002709 eV
energy without entropy = -647.49261581 energy(sigma->0) = -647.49755667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2289
total energy-change (2. order) : 0.5107952E+03 (-0.6153313E+03)
number of electron 135.9999984 magnetization 15.9982283
augmentation part -6.9321460 magnetization 14.5844405
Broyden mixing:
rms(total) = 0.14713E+01 rms(broyden)= 0.85822E+00
rms(prec ) = 0.87427E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6705
2.1224 0.7023 0.7023 0.4232 0.0368 0.0360
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9020.14070857
-Hartree energ DENC = -12524.13074014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -236.84024092
PAW double counting = 14176.18690514 -13617.48271576
entropy T*S EENTRO = -0.01241867
eigenvalues EBANDS = -734.65406852
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.70478260 eV
energy without entropy = -136.69236393 energy(sigma->0) = -136.70064304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) :-0.1458386E+02 (-0.3033851E+01)
number of electron 135.9999981 magnetization 13.7468421
augmentation part -6.9653468 magnetization 12.3223601
Broyden mixing:
rms(total) = 0.75625E+00 rms(broyden)= 0.71826E+00
rms(prec ) = 0.74150E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6646
2.1008 0.7983 0.7983 0.4409 0.4409 0.0369 0.0362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9020.14070857
-Hartree energ DENC = -12542.45861888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -241.31437560
PAW double counting = 14910.12424681 -14352.98146083
entropy T*S EENTRO = -0.01439979
eigenvalues EBANDS = -724.87253510
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -151.28864713 eV
energy without entropy = -151.27424734 energy(sigma->0) = -151.28384720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
-----------------------------------------------------------------------------
| |
| 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 = 8 1 9 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
-----------------------------------------------------------------------------