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 2024.09.01 22:39:05
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 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
-----------------------------------------------------------------------------
| |
| 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 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 0.938 0.537 0.076- 19 2.30 3 2.42 14 2.44
2 0.853 0.310 0.392- 20 2.31 13 2.32 4 2.35 24 2.47
3 0.133 0.457 0.174- 8 2.32 17 2.38 7 2.40 1 2.42
4 0.145 0.310 0.328- 7 2.34 2 2.35 8 2.37 18 2.43
5 0.821 0.327 0.033- 7 2.35 14 2.36 23 2.39 10 2.39
6 0.952 0.456 0.513- 8 2.35 24 2.40 13 2.42 9 2.46 11 2.51
7 0.099 0.339 0.121- 4 2.34 21 2.34 5 2.35 3 2.40
8 0.179 0.427 0.378- 3 2.32 6 2.35 22 2.35 4 2.37
9 0.898 0.576 0.568- 11 2.32 27 2.42 6 2.46
10 0.777 0.253 0.862- 28 2.38 5 2.39 12 2.39 31 2.46
11 0.120 0.521 0.674- 9 2.32 16 2.33 25 2.41 6 2.51
12 0.014 0.225 0.727- 26 2.36 10 2.39 15 2.52
13 0.916 0.342 0.593- 31 2.29 2 2.32 15 2.37 6 2.42
14 0.864 0.437 0.952- 32 2.33 5 2.36 16 2.37 1 2.44
15 0.174 0.337 0.715- 29 2.36 16 2.37 13 2.37 26 2.47 12 2.52
16 0.118 0.438 0.828- 30 2.31 11 2.33 14 2.37 15 2.37
17 0.436 0.453 0.125- 30 2.32 19 2.33 3 2.38 23 2.45
18 0.339 0.237 0.447- 20 2.31 4 2.43 29 2.44
19 0.715 0.486 0.184- 1 2.30 17 2.33 24 2.35
20 0.568 0.284 0.339- 18 2.31 2 2.31 23 2.37
21 0.335 0.315 0.990- 7 2.34 26 2.35 30 2.38 23 2.38
22 0.452 0.439 0.476- 8 2.35 29 2.37 25 2.37 24 2.41
23 0.552 0.337 0.142- 20 2.37 21 2.38 5 2.39 17 2.45
24 0.726 0.425 0.371- 19 2.35 6 2.40 22 2.41 2 2.47
25 0.404 0.541 0.586- 33 1.73 27 2.35 22 2.37 11 2.41
26 0.284 0.237 0.830- 21 2.35 12 2.36 28 2.42 15 2.47
27 0.660 0.548 0.705- 34 1.67 25 2.35 32 2.36 9 2.42
28 0.556 0.215 0.724- 10 2.38 26 2.42 31 2.52
29 0.413 0.333 0.579- 15 2.36 22 2.37 31 2.40 18 2.44
30 0.390 0.427 0.919- 32 2.31 16 2.31 17 2.32 21 2.38
31 0.667 0.335 0.709- 13 2.29 32 2.34 29 2.40 10 2.46 28 2.52
32 0.642 0.441 0.805- 30 2.31 14 2.33 31 2.34 27 2.36
33 0.374 0.608 0.485- 35 0.99 25 1.73
34 0.645 0.607 0.816- 36 0.98 27 1.67
35 0.287 0.642 0.512- 33 0.99
36 0.744 0.612 0.873- 34 0.98
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)
0.938342280 0.536909180 0.076335110
0.852637120 0.309933440 0.392400040
0.133274180 0.456579590 0.173837280
0.145485520 0.310104270 0.327759610
0.820557820 0.327261370 0.032918560
0.952410400 0.456393440 0.513159130
0.099140570 0.338719440 0.120850480
0.179278130 0.426591760 0.378354340
0.897657730 0.575773460 0.568235930
0.777226840 0.252662580 0.861504790
0.120032620 0.520923500 0.674118330
0.014368910 0.225084220 0.726839620
0.916363890 0.342477300 0.593418320
0.863836490 0.437419940 0.952161820
0.173806190 0.337026290 0.714987730
0.118451510 0.438024810 0.828237050
0.436120560 0.452603440 0.124993480
0.338502290 0.237014220 0.446823700
0.715254030 0.485916010 0.184452340
0.568172700 0.284426550 0.338893270
0.334983210 0.315172320 0.990390920
0.451640800 0.438533750 0.475826540
0.551586400 0.336782970 0.142412540
0.726089410 0.424748490 0.371094800
0.404250610 0.540894060 0.586274660
0.283926900 0.237230780 0.829704030
0.659514310 0.547978490 0.705299430
0.555826790 0.214588600 0.724329250
0.413281250 0.333443950 0.578585680
0.390014890 0.427277280 0.918634030
0.666791840 0.335168560 0.709354760
0.641733920 0.441405040 0.804980790
0.374220710 0.607661980 0.484556670
0.645377990 0.606967090 0.816183370
0.286962220 0.641791200 0.512061240
0.743942460 0.612056630 0.873400790
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
36 36
----------------------------------------------------------------------------------------
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= 108
number of dos NEDOS = 301 number of ions NIONS = 36
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 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 = 142.0000 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 = 0.23E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 45.36 306.10
Fermi-wavevector in a.u.,A,eV,Ry = 0.725291 1.370601 7.157304 0.526047
Thomas-Fermi vector in A = 1.815976
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)
0.93834228 0.53690918 0.07633511
0.85263712 0.30993344 0.39240004
0.13327418 0.45657959 0.17383728
0.14548552 0.31010427 0.32775961
0.82055782 0.32726137 0.03291856
0.95241040 0.45639344 0.51315913
0.09914057 0.33871944 0.12085048
0.17927813 0.42659176 0.37835434
0.89765773 0.57577346 0.56823593
0.77722684 0.25266258 0.86150479
0.12003262 0.52092350 0.67411833
0.01436891 0.22508422 0.72683962
0.91636389 0.34247730 0.59341832
0.86383649 0.43741994 0.95216182
0.17380619 0.33702629 0.71498773
0.11845151 0.43802481 0.82823705
0.43612056 0.45260344 0.12499348
0.33850229 0.23701422 0.44682370
0.71525403 0.48591601 0.18445234
0.56817270 0.28442655 0.33889327
0.33498321 0.31517232 0.99039092
0.45164080 0.43853375 0.47582654
0.55158640 0.33678297 0.14241254
0.72608941 0.42474849 0.37109480
0.40425061 0.54089406 0.58627466
0.28392690 0.23723078 0.82970403
0.65951431 0.54797849 0.70529943
0.55582679 0.21458860 0.72432925
0.41328125 0.33344395 0.57858568
0.39001489 0.42727728 0.91863403
0.66679184 0.33516856 0.70935476
0.64173392 0.44140504 0.80498079
0.37422071 0.60766198 0.48455667
0.64537799 0.60696709 0.81618337
0.28696222 0.64179120 0.51206124
0.74394246 0.61205663 0.87340079
position of ions in cartesian coordinates (Angst):
7.19061073 10.55729890 0.82726343
6.53384351 6.09425222 4.25254126
1.02129337 8.97777014 1.88391980
1.11487009 6.09761127 3.55201611
6.28801663 6.43497304 0.35674699
7.29841614 8.97410985 5.56123891
0.75972410 6.66027422 1.30968807
1.37382624 8.38811644 4.10032435
6.87884095 11.32149112 6.15812051
5.95596700 4.96812958 9.33635140
0.91982197 10.24297087 7.30559561
0.11011039 4.42585353 7.87694994
7.02218813 6.73416540 6.43102862
6.61966541 8.60103202 10.31882521
1.33189421 6.62698164 7.74850793
0.90770577 8.61292564 8.97582025
3.34203546 8.89958670 1.35458684
2.59397690 4.66043431 4.84234461
5.48106316 9.55461510 1.99895797
4.35396422 5.59270770 3.67267448
2.56700984 6.19726485 10.73312390
3.46096861 8.62293298 5.15665593
4.22686174 6.62219722 1.54336172
5.56409576 8.35187203 4.02165083
3.09781285 10.63565399 6.35361092
2.17576023 4.66469255 8.99171830
5.05392411 10.77495585 7.64351330
4.25935627 4.21947710 7.84974441
3.16701555 6.55654173 6.27028345
2.98872310 8.40159588 9.95547583
5.10969255 6.59045291 7.68746197
4.91767120 8.67939144 8.72378612
2.86769072 11.94851828 5.25126662
4.94559608 11.93485459 8.84519139
2.19902019 12.61960454 5.54934079
5.70090547 12.03493072 9.46527145
--------------------------------------------------------------------------------------------------------
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 258493. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3286. kBytes
fftplans : 19938. kBytes
grid : 66726. kBytes
one-center: 221. kBytes
wavefun : 138322. 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 142.0000000 magnetization 36.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1358
Maximum index for augmentation-charges 1476 (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 : 1728
total energy-change (2. order) : 0.6584525E+03 (-0.4146756E+04)
number of electron 142.0000000 magnetization 36.0000000
augmentation part 142.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9109.14696835
-Hartree energ DENC = -12779.07930775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -236.10721847
PAW double counting = 3513.49417245 -2953.91778466
entropy T*S EENTRO = 0.00255049
eigenvalues EBANDS = -210.54429683
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 658.45245238 eV
energy without entropy = 658.44990188 energy(sigma->0) = 658.45160221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2322
total energy-change (2. order) :-0.7467879E+03 (-0.7087326E+03)
number of electron 142.0000000 magnetization 36.0000000
augmentation part 142.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9109.14696835
-Hartree energ DENC = -12779.07930775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -236.10721847
PAW double counting = 3513.49417245 -2953.91778466
entropy T*S EENTRO = -0.01395694
eigenvalues EBANDS = -957.31570621
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.33546443 eV
energy without entropy = -88.32150749 energy(sigma->0) = -88.33081212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2232
total energy-change (2. order) :-0.8763738E+02 (-0.8606212E+02)
number of electron 142.0000000 magnetization 36.0000000
augmentation part 142.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9109.14696835
-Hartree energ DENC = -12779.07930775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -236.10721847
PAW double counting = 3513.49417245 -2953.91778466
entropy T*S EENTRO = -0.01153422
eigenvalues EBANDS = -1044.95550532
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -175.97284083 eV
energy without entropy = -175.96130660 energy(sigma->0) = -175.96899609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2295
total energy-change (2. order) :-0.2994152E+01 (-0.2978864E+01)
number of electron 142.0000000 magnetization 36.0000000
augmentation part 142.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9109.14696835
-Hartree energ DENC = -12779.07930775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -236.10721847
PAW double counting = 3513.49417245 -2953.91778466
entropy T*S EENTRO = -0.00969177
eigenvalues EBANDS = -1047.95149976
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -178.96699281 eV
energy without entropy = -178.95730105 energy(sigma->0) = -178.96376222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2520
total energy-change (2. order) :-0.1224189E+00 (-0.1223686E+00)
number of electron 141.9999963 magnetization 30.9926132
augmentation part -6.0822618 magnetization 28.7745290
Broyden mixing:
rms(total) = 0.28572E+01 rms(broyden)= 0.28567E+01
rms(prec ) = 0.29770E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9109.14696835
-Hartree energ DENC = -12779.07930775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -236.10721847
PAW double counting = 3513.49417245 -2953.91778466
entropy T*S EENTRO = -0.00967683
eigenvalues EBANDS = -1048.07393356
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -179.08941168 eV
energy without entropy = -179.07973484 energy(sigma->0) = -179.08618607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.3295146E+02 (-0.7978852E+01)
number of electron 141.9999963 magnetization 26.0540914
augmentation part -6.2281040 magnetization 23.3869570
Broyden mixing:
rms(total) = 0.16904E+01 rms(broyden)= 0.16901E+01
rms(prec ) = 0.17507E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9435
0.9435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9109.14696835
-Hartree energ DENC = -12890.41089666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -210.51730766
PAW double counting = 6651.23897045 -6093.85360694
entropy T*S EENTRO = -0.00299229
eigenvalues EBANDS = -927.19645113
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -146.13794709 eV
energy without entropy = -146.13495480 energy(sigma->0) = -146.13694966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.3536248E+01 (-0.2220456E+01)
number of electron 141.9999966 magnetization 21.9586110
augmentation part -6.4190507 magnetization 19.4201133
Broyden mixing:
rms(total) = 0.11738E+01 rms(broyden)= 0.11736E+01
rms(prec ) = 0.12085E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0328
1.3093 0.7563
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9109.14696835
-Hartree energ DENC = -12957.90907660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -210.07221171
PAW double counting = 9993.62490060 -9437.39925695
entropy T*S EENTRO = 0.00163009
eigenvalues EBANDS = -862.52451777
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -149.67419520 eV
energy without entropy = -149.67582529 energy(sigma->0) = -149.67473857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2412
total energy-change (2. order) :-0.8599853E+00 (-0.2645178E+00)
number of electron 141.9999965 magnetization 16.3646778
augmentation part -6.3716069 magnetization 13.9625877
Broyden mixing:
rms(total) = 0.79648E+00 rms(broyden)= 0.79646E+00
rms(prec ) = 0.81090E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2398
2.0312 1.0538 0.6343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9109.14696835
-Hartree energ DENC = -12984.51708838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -210.29169206
PAW double counting = 12009.46283491 -11453.52100393
entropy T*S EENTRO = 0.00511424
eigenvalues EBANDS = -836.27668243
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -150.53418052 eV
energy without entropy = -150.53929476 energy(sigma->0) = -150.53588527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2097
total energy-change (2. order) :-0.6371866E+01 (-0.4247642E+00)
number of electron 141.9999964 magnetization 13.8747170
augmentation part -6.2215766 magnetization 12.0623895
Broyden mixing:
rms(total) = 0.59235E+00 rms(broyden)= 0.59226E+00
rms(prec ) = 0.60392E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1849
2.3694 1.0394 0.7003 0.6305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9109.14696835
-Hartree energ DENC = -13017.24398464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -213.05297341
PAW double counting = 13700.78467631 -13145.05754668
entropy T*S EENTRO = -0.01448295
eigenvalues EBANDS = -806.92607237
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -156.90604660 eV
energy without entropy = -156.89156365 energy(sigma->0) = -156.90121895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2079
total energy-change (2. order) :-0.3643920E+01 (-0.1102580E+00)
number of electron 141.9999964 magnetization 8.2862211
augmentation part -6.2044075 magnetization 6.8457457
Broyden mixing:
rms(total) = 0.47649E+00 rms(broyden)= 0.47648E+00
rms(prec ) = 0.48328E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2887
2.7936 1.1393 1.1393 0.7721 0.5992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9109.14696835
-Hartree energ DENC = -13035.70705785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -214.39710520
PAW double counting = 14132.60176196 -13576.99510703
entropy T*S EENTRO = -0.02708275
eigenvalues EBANDS = -790.62971335
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -160.54996708 eV
energy without entropy = -160.52288433 energy(sigma->0) = -160.54093950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1989
total energy-change (2. order) :-0.9617090E+01 (-0.7915577E+00)
number of electron 141.9999966 magnetization 4.1783065
augmentation part -6.2642048 magnetization 3.7981643
Broyden mixing:
rms(total) = 0.37614E+00 rms(broyden)= 0.37604E+00
rms(prec ) = 0.39342E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4784
4.0215 1.7320 0.8829 0.8135 0.8135 0.6071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9109.14696835
-Hartree energ DENC = -13063.35107484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -218.82184042
PAW double counting = 14576.13393889 -14020.56557295
entropy T*S EENTRO = -0.00988981
eigenvalues EBANDS = -768.15695542
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.16705741 eV
energy without entropy = -170.15716759 energy(sigma->0) = -170.16376080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1980
total energy-change (2. order) :-0.6616381E+01 (-0.5231152E+00)
number of electron 141.9999966 magnetization 2.0640370
augmentation part -6.2754788 magnetization 2.0837970
Broyden mixing:
rms(total) = 0.28475E+00 rms(broyden)= 0.28472E+00
rms(prec ) = 0.30566E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6444
5.1130 2.3457 0.9418 0.9418 0.8625 0.6000 0.7060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9109.14696835
-Hartree energ DENC = -13062.83949507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -223.08951248
PAW double counting = 14285.54072591 -13729.66130165
entropy T*S EENTRO = 0.03188704
eigenvalues EBANDS = -771.37007912
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -176.78343823 eV
energy without entropy = -176.81532527 energy(sigma->0) = -176.79406725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2043
total energy-change (2. order) :-0.3831910E+01 (-0.4155887E+00)
number of electron 141.9999965 magnetization 1.2939072
augmentation part -6.2272469 magnetization 1.3304510
Broyden mixing:
rms(total) = 0.11425E+00 rms(broyden)= 0.11412E+00
rms(prec ) = 0.13027E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7085
6.0051 2.5094 0.9991 0.9991 0.9483 0.9483 0.6392 0.6200
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9109.14696835
-Hartree energ DENC = -13048.00593386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -226.32682510
PAW double counting = 13601.34974221 -13045.15142481
entropy T*S EENTRO = 0.04259220
eigenvalues EBANDS = -787.12783561
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -180.61534782 eV
energy without entropy = -180.65794002 energy(sigma->0) = -180.62954522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2106
total energy-change (2. order) :-0.1197846E+01 (-0.9535007E-01)
number of electron 141.9999965 magnetization 0.8658509
augmentation part -6.1984509 magnetization 0.8737579
Broyden mixing:
rms(total) = 0.78824E-01 rms(broyden)= 0.78775E-01
rms(prec ) = 0.94493E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7062
6.4704 2.5912 1.4753 0.9791 0.9791 0.8438 0.7676 0.6244 0.6244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9109.14696835
-Hartree energ DENC = -13039.19003865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -227.37517847
PAW double counting = 13414.70168659 -12858.48006057
entropy T*S EENTRO = 0.04082843
eigenvalues EBANDS = -796.11476857
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -181.81319410 eV
energy without entropy = -181.85402253 energy(sigma->0) = -181.82680357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2052
total energy-change (2. order) :-0.4124797E+00 (-0.1695086E-01)
number of electron 141.9999965 magnetization 0.3845625
augmentation part -6.2033188 magnetization 0.3866640
Broyden mixing:
rms(total) = 0.50013E-01 rms(broyden)= 0.50007E-01
rms(prec ) = 0.62158E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7399
6.8702 2.4761 2.2181 1.0067 1.0067 0.9400 0.9400 0.7059 0.6175 0.6175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9109.14696835
-Hartree energ DENC = -13030.49299346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -227.91227273
PAW double counting = 13402.81190207 -12846.59502761
entropy T*S EENTRO = 0.04006458
eigenvalues EBANDS = -804.68168382
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -182.22567383 eV
energy without entropy = -182.26573841 energy(sigma->0) = -182.23902869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------