vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.08.31 23:24:00
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 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
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 0.930 0.530 0.109- 19 2.32 14 2.39 3 2.43
2 0.853 0.234 0.427- 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 0.097 0.283 0.332- 18 2.29 2 2.34 7 2.35 8 2.64
5 0.818 0.335 0.026- 14 2.34 23 2.34 7 2.35 10 2.37
6 0.957 0.422 0.516- 8 2.33 13 2.37 24 2.39 11 2.41 9 2.63
7 0.082 0.335 0.136- 21 2.34 5 2.35 4 2.35 3 2.38
8 0.201 0.408 0.390- 3 2.31 6 2.33 22 2.38 18 2.61 4 2.64
9 0.828 0.546 0.519- 11 2.36 27 2.36 6 2.63
10 0.772 0.246 0.883- 5 2.37 28 2.39 12 2.40 31 2.45
11 0.058 0.512 0.651- 16 2.36 9 2.36 25 2.41 6 2.41
12 0.015 0.206 0.763- 26 2.34 10 2.40 15 2.53
13 0.904 0.311 0.592- 31 2.32 6 2.37 2 2.38 15 2.40
14 0.866 0.446 0.956- 16 2.33 5 2.34 32 2.35 1 2.39
15 0.138 0.325 0.737- 29 2.34 16 2.39 13 2.40 26 2.50 12 2.53
16 0.098 0.436 0.818- 14 2.33 30 2.35 11 2.36 15 2.39
17 0.421 0.462 0.121- 19 2.30 30 2.33 3 2.35 23 2.50
18 0.366 0.293 0.421- 4 2.29 29 2.33 20 2.35 8 2.61
19 0.688 0.485 0.209- 17 2.30 1 2.32 24 2.34
20 0.645 0.314 0.340- 23 2.34 18 2.35 24 2.41 2 2.43
21 0.327 0.320 0.009- 26 2.34 7 2.34 23 2.38 30 2.38
22 0.436 0.438 0.523- 24 2.37 8 2.38 29 2.45 27 2.47 25 2.49
23 0.563 0.349 0.141- 5 2.34 20 2.34 21 2.38 17 2.50
24 0.692 0.430 0.400- 19 2.34 22 2.37 6 2.39 20 2.41
25 0.316 0.554 0.551- 35 1.76 11 2.41 22 2.49 27 2.56
26 0.276 0.234 0.865- 21 2.34 12 2.34 28 2.41 15 2.50
27 0.599 0.517 0.656- 35 1.69 32 2.35 9 2.36 22 2.47 25 2.56
28 0.539 0.212 0.751- 10 2.39 26 2.41 31 2.52
29 0.399 0.328 0.626- 18 2.33 15 2.34 31 2.38 22 2.45
30 0.369 0.429 0.918- 32 2.32 17 2.33 16 2.35 21 2.38
31 0.674 0.328 0.728- 13 2.32 32 2.38 29 2.38 10 2.45 28 2.52
32 0.634 0.438 0.816- 30 2.32 27 2.35 14 2.35 31 2.38
33 0.658 0.681 0.626- 34 0.70
34 0.650 0.692 0.564- 33 0.70
35 0.451 0.580 0.674- 27 1.69 25 1.76
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)
0.929999840 0.529870160 0.109426080
0.853096350 0.233903210 0.426803040
0.135823270 0.449163620 0.195977930
0.096862820 0.283477920 0.332176160
0.818330230 0.335250310 0.026012520
0.956941710 0.422306210 0.516419480
0.082295920 0.334644370 0.136287480
0.200717150 0.407674560 0.390117280
0.828248000 0.546338640 0.519251870
0.772339540 0.245521600 0.883448770
0.057658590 0.511803840 0.650779170
0.015028360 0.206467830 0.763400430
0.903637350 0.311240230 0.591889990
0.866413100 0.446133310 0.955828330
0.138008070 0.324730260 0.736647400
0.098121970 0.436498920 0.817593370
0.421247760 0.462428360 0.121033570
0.366219990 0.293023480 0.421318760
0.687874960 0.485355000 0.208799570
0.645073280 0.313649880 0.339904720
0.326700110 0.320088990 0.009193600
0.436124770 0.437691910 0.522795480
0.562782430 0.348671820 0.141447520
0.692027710 0.430278830 0.400243900
0.316217960 0.554150250 0.550805970
0.275571380 0.233512400 0.865323760
0.599473740 0.517305260 0.655825860
0.538748010 0.211518850 0.751096750
0.399076510 0.327867560 0.625506830
0.368938310 0.428998400 0.918270320
0.674009580 0.327794850 0.728346470
0.633559380 0.437850890 0.815545630
0.657728260 0.681356780 0.625536620
0.650028640 0.692483150 0.564452930
0.450535130 0.579620440 0.674384650
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= 104
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 36
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)
0.92999984 0.52987016 0.10942608
0.85309635 0.23390321 0.42680304
0.13582327 0.44916362 0.19597793
0.09686282 0.28347792 0.33217616
0.81833023 0.33525031 0.02601252
0.95694171 0.42230621 0.51641948
0.08229592 0.33464437 0.13628748
0.20071715 0.40767456 0.39011728
0.82824800 0.54633864 0.51925187
0.77233954 0.24552160 0.88344877
0.05765859 0.51180384 0.65077917
0.01502836 0.20646783 0.76340043
0.90363735 0.31124023 0.59188999
0.86641310 0.44613331 0.95582833
0.13800807 0.32473026 0.73664740
0.09812197 0.43649892 0.81759337
0.42124776 0.46242836 0.12103357
0.36621999 0.29302348 0.42131876
0.68787496 0.48535500 0.20879957
0.64507328 0.31364988 0.33990472
0.32670011 0.32008899 0.00919360
0.43612477 0.43769191 0.52279548
0.56278243 0.34867182 0.14144752
0.69202771 0.43027883 0.40024390
0.31621796 0.55415025 0.55080597
0.27557138 0.23351240 0.86532376
0.59947374 0.51730526 0.65582586
0.53874801 0.21151885 0.75109675
0.39907651 0.32786756 0.62550683
0.36893831 0.42899840 0.91827032
0.67400958 0.32779485 0.72834647
0.63355938 0.43785089 0.81554563
0.65772826 0.68135678 0.62553662
0.65002864 0.69248315 0.56445293
0.45053513 0.57962044 0.67438465
position of ions in cartesian coordinates (Angst):
7.12668177 10.41888994 1.18587888
6.53736264 4.59926221 4.62537551
1.04082730 8.83194918 2.12386378
0.74226948 5.57405469 3.59987941
6.27094639 6.59206037 0.28190444
7.33314002 8.30384924 5.59657217
0.63064186 6.58014571 1.47698286
1.53811559 8.01614564 4.22780239
6.34694725 10.74271131 5.62726752
5.91851513 4.82771577 9.57416402
0.44184354 10.06365009 7.05266307
0.11516383 4.05979759 8.27316894
6.92466338 6.11994777 6.41446571
6.63941023 8.77236389 10.35856013
1.05756964 6.38520358 7.98323940
0.75191847 8.58292191 8.86047192
3.22806371 9.09277509 1.31167227
2.80638041 5.76174999 4.56594094
5.27125461 9.54358390 2.26281523
4.94326105 6.16732896 3.68363583
2.50353561 6.29394182 0.09963343
3.34206772 8.60637980 5.66567054
4.31265804 6.85596886 1.53290355
5.30307754 8.46061566 4.33754721
2.42320985 10.89631178 5.96922751
2.11173104 4.59157767 9.37773857
4.59382722 10.17182506 7.10735536
4.12847988 4.15911630 8.13983076
3.05816320 6.44689262 6.77878015
2.82721116 8.43543844 9.95153421
5.16500281 6.44546292 7.89328007
4.85502888 8.60950584 8.83828003
5.04023743 13.39758650 6.77910299
4.98123447 13.61636543 6.11712316
3.45249575 11.39713467 7.30848179
--------------------------------------------------------------------------------------------------------
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 655270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3168. kBytes
fftplans : 57504. kBytes
grid : 164904. kBytes
one-center: 215. kBytes
wavefun : 399479. 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 1357
Maximum index for augmentation-charges 4136 (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 : 1664
total energy-change (2. order) : 0.6103547E+03 (-0.3899949E+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 = 9069.03188546
-Hartree energ DENC = -12349.44119476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.00312760
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = 0.01005777
eigenvalues EBANDS = -186.70101749
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 610.35467159 eV
energy without entropy = 610.34461381 energy(sigma->0) = 610.35131900
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2248
total energy-change (2. order) :-0.6969951E+03 (-0.6623877E+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 = 9069.03188546
-Hartree energ DENC = -12349.44119476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.00312760
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02318724
eigenvalues EBANDS = -883.66283050
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.64038643 eV
energy without entropy = -86.61719919 energy(sigma->0) = -86.63265735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.7534843E+02 (-0.7353107E+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 = 9069.03188546
-Hartree energ DENC = -12349.44119476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.00312760
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02567081
eigenvalues EBANDS = -959.00877322
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -161.98881272 eV
energy without entropy = -161.96314191 energy(sigma->0) = -161.98025578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2248
total energy-change (2. order) :-0.3049564E+01 (-0.3027581E+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 = 9069.03188546
-Hartree energ DENC = -12349.44119476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.00312760
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02791698
eigenvalues EBANDS = -962.05609070
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.03837637 eV
energy without entropy = -165.01045939 energy(sigma->0) = -165.02907071
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2376
total energy-change (2. order) :-0.1386578E+00 (-0.1385834E+00)
number of electron 136.0000013 magnetization 30.2986974
augmentation part -6.9858949 magnetization 27.0603989
Broyden mixing:
rms(total) = 0.25285E+01 rms(broyden)= 0.25283E+01
rms(prec ) = 0.26623E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9069.03188546
-Hartree energ DENC = -12349.44119476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.00312760
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02802644
eigenvalues EBANDS = -962.19463906
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.17703419 eV
energy without entropy = -165.14900775 energy(sigma->0) = -165.16769204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) :-0.1931449E+04 (-0.1818396E+04)
number of electron 136.0000042 magnetization 30.0775245
augmentation part -6.8997257 magnetization 21.3839590
Broyden mixing:
rms(total) = 0.76725E+01 rms(broyden)= 0.75977E+01
rms(prec ) = 0.78437E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0467
0.0467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9069.03188546
-Hartree energ DENC = -12454.28740871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -245.78754754
PAW double counting = 6196.71467997 -5637.37990406
entropy T*S EENTRO = 0.00969545
eigenvalues EBANDS = -2805.01501719
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2096.62582892 eV
energy without entropy = -2096.63552437 energy(sigma->0) = -2096.62906074
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2224
total energy-change (2. order) :-0.1006389E+05 (-0.1228769E+05)
number of electron 135.9999945 magnetization 29.9415768
augmentation part -7.0625459 magnetization 23.5094005
Broyden mixing:
rms(total) = 0.86233E+01 rms(broyden)= 0.84145E+01
rms(prec ) = 0.86851E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0413
0.0413 0.0413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9069.03188546
-Hartree energ DENC = -12451.19283236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -241.25853841
PAW double counting = 6472.94692739 -5913.09674420
entropy T*S EENTRO = 0.00281797
eigenvalues EBANDS = -12877.03391633
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -12160.51261278 eV
energy without entropy = -12160.51543075 energy(sigma->0) = -12160.51355210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.1204022E+05 (-0.6503306E+03)
number of electron 136.0000011 magnetization 25.6522921
augmentation part -7.0561329 magnetization 20.2725886
Broyden mixing:
rms(total) = 0.20755E+01 rms(broyden)= 0.16266E+01
rms(prec ) = 0.16666E+01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3136
0.8275 0.0567 0.0567
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9069.03188546
-Hartree energ DENC = -12450.12447655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -238.27472541
PAW double counting = 6576.95012114 -6016.63188303
entropy T*S EENTRO = 0.01865258
eigenvalues EBANDS = -841.35352087
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -120.29615898 eV
energy without entropy = -120.31481157 energy(sigma->0) = -120.30237651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2592
total energy-change (2. order) :-0.1012738E+05 (-0.9015455E+04)
number of electron 135.9999963 magnetization 25.3935554
augmentation part -6.7876810 magnetization 5.7568013
Broyden mixing:
rms(total) = 0.79091E+01 rms(broyden)= 0.78384E+01
rms(prec ) = 0.80836E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2561
0.7955 0.0550 0.0550 0.1191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9069.03188546
-Hartree energ DENC = -12494.33404120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -241.46760986
PAW double counting = 9864.56267050 -9305.89140674
entropy T*S EENTRO = -0.00073189
eigenvalues EBANDS = -10919.66206669
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -10247.67351271 eV
energy without entropy = -10247.67278082 energy(sigma->0) = -10247.67326875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.1013002E+05 (-0.4991132E+03)
number of electron 136.0000015 magnetization 22.2425177
augmentation part -6.8336512 magnetization 13.3984353
Broyden mixing:
rms(total) = 0.18016E+01 rms(broyden)= 0.14304E+01
rms(prec ) = 0.14426E+01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3860
1.1157 0.4466 0.2576 0.0551 0.0551
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9069.03188546
-Hartree energ DENC = -12495.51508000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -239.30416962
PAW double counting = 10536.79956081 -9976.89383380
entropy T*S EENTRO = -0.00381033
eigenvalues EBANDS = -791.85411602
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -117.65177582 eV
energy without entropy = -117.64796549 energy(sigma->0) = -117.65050571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2248
total energy-change (2. order) :-0.2701645E+02 (-0.1501923E+02)
number of electron 136.0000014 magnetization 19.3079352
augmentation part -6.9699175 magnetization 16.0914023
Broyden mixing:
rms(total) = 0.10967E+01 rms(broyden)= 0.10759E+01
rms(prec ) = 0.10931E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5118
1.7792 0.4767 0.4767 0.0552 0.0552 0.2279
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9069.03188546
-Hartree energ DENC = -12523.40558954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -243.56424673
PAW double counting = 13953.65926492 -13395.01391263
entropy T*S EENTRO = -0.02249056
eigenvalues EBANDS = -785.44092414
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -144.66822553 eV
energy without entropy = -144.64573497 energy(sigma->0) = -144.66072868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2216
total energy-change (2. order) : 0.8598071E+00 (-0.2892027E+02)
number of electron 136.0000009 magnetization 18.1668194
augmentation part -7.0192264 magnetization 15.1181794
Broyden mixing:
rms(total) = 0.11044E+01 rms(broyden)= 0.11038E+01
rms(prec ) = 0.11789E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5559
1.7257 0.7548 0.7548 0.2728 0.2728 0.0552 0.0552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9069.03188546
-Hartree energ DENC = -12543.55111689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -244.26012345
PAW double counting = 15659.69164675 -15101.38708016
entropy T*S EENTRO = 0.01110847
eigenvalues EBANDS = -763.43252630
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.80841841 eV
energy without entropy = -143.81952689 energy(sigma->0) = -143.81212124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.7675841E+01 (-0.7144822E+00)
number of electron 136.0000014 magnetization 16.1201412
augmentation part -6.9749596 magnetization 14.6582526
Broyden mixing:
rms(total) = 0.87687E+00 rms(broyden)= 0.87669E+00
rms(prec ) = 0.88607E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6018
2.1955 0.6718 0.6718 0.6613 0.0552 0.0552 0.2517 0.2517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9069.03188546
-Hartree energ DENC = -12554.54852255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -245.27352824
PAW double counting = 15511.24621888 -14953.10801886
entropy T*S EENTRO = -0.01716223
eigenvalues EBANDS = -758.90291972
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -151.48425957 eV
energy without entropy = -151.46709734 energy(sigma->0) = -151.47853883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) :-0.3598257E+01 (-0.8341584E+00)
number of electron 136.0000013 magnetization 13.6070099
augmentation part -6.9521748 magnetization 12.5434168
Broyden mixing:
rms(total) = 0.87340E+00 rms(broyden)= 0.87336E+00
rms(prec ) = 0.88005E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6488
2.4058 0.8099 0.7401 0.7401 0.0552 0.0552 0.5052 0.2638 0.2638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9069.03188546
-Hartree energ DENC = -12562.98704772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -246.25276206
PAW double counting = 15734.35130772 -15176.33851512
entropy T*S EENTRO = -0.00111899
eigenvalues EBANDS = -752.97405338
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -155.08251640 eV
energy without entropy = -155.08139741 energy(sigma->0) = -155.08214341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
-----------------------------------------------------------------------------
| |
| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| Error EDDDAV: Call to ZHEGV failed. Returncode = 7 1 8 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
-----------------------------------------------------------------------------