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 2024.09.04 20:47:21
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 0.098 0.560 0.122- 19 2.20 3 2.55
2 0.919 0.278 0.454- 4 2.32 20 2.56
3 0.213 0.448 0.209- 8 2.33 7 2.37 24 2.51 1 2.55 17 2.57
4 0.192 0.286 0.362- 2 2.32 18 2.46 7 2.47 8 2.47
5 0.882 0.366 0.043- 10 2.41 7 2.54 23 2.64
6 0.004 0.488 0.543- 13 2.46 8 2.54 9 2.56
7 0.163 0.334 0.152- 21 2.25 3 2.37 4 2.47 5 2.54
8 0.190 0.409 0.411- 24 2.00 3 2.33 4 2.47 6 2.54
9 0.089 0.613 0.526- 34 1.83 6 2.56
10 0.844 0.274 0.899- 31 2.25 5 2.41 28 2.42 12 2.58
11 0.589 0.627 0.606-
12 0.104 0.205 0.811- 26 2.35 10 2.58
13 0.956 0.374 0.629- 15 2.34 31 2.36 6 2.46
14 0.858 0.496 0.927-
15 0.217 0.372 0.742- 13 2.34 29 2.61
16 0.210 0.513 0.902- 30 2.63
17 0.547 0.443 0.199- 22 1.91 23 2.39 30 2.46 3 2.57
18 0.398 0.228 0.500- 25 2.35 20 2.37 4 2.46 29 2.58
19 0.877 0.497 0.184- 1 2.20 24 2.53
20 0.634 0.234 0.359- 18 2.37 2 2.56 25 2.58 23 2.62 22 2.66
21 0.403 0.339 0.032- 7 2.25 26 2.26 23 2.34 30 2.37
22 0.611 0.363 0.289- 23 1.38 17 1.91 20 2.66
23 0.619 0.325 0.183- 22 1.38 21 2.34 17 2.39 20 2.62 5 2.64
24 0.958 0.401 0.327- 8 2.00 3 2.51 19 2.53
25 0.573 0.325 0.525- 29 1.27 18 2.35 20 2.58
26 0.358 0.254 0.895- 21 2.26 12 2.35 28 2.43
27 0.082 0.677 0.859-
28 0.617 0.214 0.786- 10 2.42 26 2.43
29 0.497 0.332 0.628- 25 1.27 31 2.50 18 2.58 15 2.61
30 0.494 0.450 0.975- 21 2.37 17 2.46 16 2.63 32 2.66
31 0.736 0.357 0.779- 10 2.25 13 2.36 29 2.50
32 0.603 0.481 0.749- 30 2.66
33 0.400 0.520 0.439-
34 0.087 0.701 0.469- 9 1.83
35 0.457 0.271 0.132-
36 0.713 0.760 0.904-
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The distance between some ions is very small. Please check the |
| nearest-neighbor list in the OUTCAR file. |
| I HOPE YOU KNOW WHAT YOU ARE DOING! |
| |
-----------------------------------------------------------------------------
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 2.5659458966
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 19.6631000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The overall configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1632.9616
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 19.663100000 0.000000000 0.000000000 0.050856681 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 19.663100000 10.837260000 0.130495491 0.050856681 0.092274246
position of ions in fractional coordinates (direct lattice)
0.097513350 0.560279750 0.122238720
0.918748330 0.277650500 0.453722910
0.212994400 0.448317200 0.209075380
0.191585380 0.285955370 0.361805140
0.881632710 0.365883860 0.042912170
0.004185700 0.487585670 0.542982010
0.163282470 0.333805590 0.151955240
0.190117790 0.408768030 0.411345330
0.088518700 0.613194780 0.525896720
0.843859850 0.273564700 0.898793250
0.588717450 0.626985120 0.606072160
0.104381590 0.205364580 0.811482360
0.955571760 0.373694460 0.629345870
0.857674660 0.496038570 0.926985500
0.216512870 0.372161210 0.742285380
0.209710870 0.512902910 0.902383890
0.547410550 0.442783090 0.199071310
0.397545150 0.227972580 0.499958320
0.877062550 0.497462220 0.184156810
0.634236850 0.234056410 0.359465560
0.402932370 0.338602920 0.032148120
0.610874540 0.363109640 0.289092570
0.619262200 0.324912340 0.182957370
0.958325750 0.400954930 0.327368390
0.573381820 0.325152710 0.524921400
0.358276480 0.253626220 0.894708450
0.082090850 0.676954980 0.859022000
0.616986210 0.214280570 0.785881820
0.497346060 0.331659420 0.628134510
0.493804120 0.449706490 0.975408170
0.736205290 0.356804270 0.778794720
0.603163850 0.480945560 0.749147490
0.400194700 0.520293300 0.439119740
0.086733790 0.700935680 0.468586280
0.457103300 0.270983730 0.132369430
0.713120360 0.760196640 0.903775060
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: 3 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.043498497 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.025428340 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000
Length of vectors
0.043498497 0.025428340 0.046137123
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 8 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 0.000000 0.000000 2.000000
0.000000 0.500000 0.000000 1.000000
0.333333 0.500000 0.000000 2.000000
0.000000 0.000000 0.500000 1.000000
0.333333 0.000000 0.500000 2.000000
0.000000 0.500000 0.500000 1.000000
0.333333 0.500000 0.500000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.043498 0.000000 0.000000 2.000000
0.000000 0.025428 0.000000 1.000000
0.043498 0.025428 0.000000 2.000000
0.000000 0.000000 0.046137 1.000000
0.043498 0.000000 0.046137 2.000000
0.000000 0.025428 0.046137 1.000000
0.043498 0.025428 0.046137 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 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 0.083
0.04349850 0.00000000 0.00000000 0.167
0.00000000 0.02542834 0.00000000 0.083
0.04349850 0.02542834 0.00000000 0.167
0.00000000 0.00000000 0.04613712 0.083
0.04349850 0.00000000 0.04613712 0.167
0.00000000 0.02542834 0.04613712 0.083
0.04349850 0.02542834 0.04613712 0.167
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.083
0.33333333 0.00000000 0.00000000 0.167
0.00000000 0.50000000 0.00000000 0.083
0.33333333 0.50000000 0.00000000 0.167
0.00000000 0.00000000 0.50000000 0.083
0.33333333 0.00000000 0.50000000 0.167
0.00000000 0.50000000 0.50000000 0.083
0.33333333 0.50000000 0.50000000 0.167
position of ions in fractional coordinates (direct lattice)
0.09751335 0.56027975 0.12223872
0.91874833 0.27765050 0.45372291
0.21299440 0.44831720 0.20907538
0.19158538 0.28595537 0.36180514
0.88163271 0.36588386 0.04291217
0.00418570 0.48758567 0.54298201
0.16328247 0.33380559 0.15195524
0.19011779 0.40876803 0.41134533
0.08851870 0.61319478 0.52589672
0.84385985 0.27356470 0.89879325
0.58871745 0.62698512 0.60607216
0.10438159 0.20536458 0.81148236
0.95557176 0.37369446 0.62934587
0.85767466 0.49603857 0.92698550
0.21651287 0.37216121 0.74228538
0.20971087 0.51290291 0.90238389
0.54741055 0.44278309 0.19907131
0.39754515 0.22797258 0.49995832
0.87706255 0.49746222 0.18415681
0.63423685 0.23405641 0.35946556
0.40293237 0.33860292 0.03214812
0.61087454 0.36310964 0.28909257
0.61926220 0.32491234 0.18295737
0.95832575 0.40095493 0.32736839
0.57338182 0.32515271 0.52492140
0.35827648 0.25362622 0.89470845
0.08209085 0.67695498 0.85902200
0.61698621 0.21428057 0.78588182
0.49734606 0.33165942 0.62813451
0.49380412 0.44970649 0.97540817
0.73620529 0.35680427 0.77879472
0.60316385 0.48094556 0.74914749
0.40019470 0.52029330 0.43911974
0.08673379 0.70093568 0.46858628
0.45710330 0.27098373 0.13236943
0.71312036 0.76019664 0.90377506
position of ions in cartesian coordinates (Angst):
0.74725455 11.01683675 1.32473279
7.04046033 5.45946955 4.91711314
1.63219739 8.81530594 2.26580425
1.46813793 5.62276904 3.92097637
6.75603962 7.19441093 0.46505034
0.03207544 9.58744579 5.88443722
1.25124990 6.56365270 1.64677844
1.45689164 8.03764665 4.45785629
0.67832765 12.05731028 5.69927949
6.46658242 5.37913005 9.74045614
4.51140069 12.32847111 6.56816158
0.79988656 4.03810427 8.79424532
7.32264195 7.34799154 6.82038482
6.57244669 9.75365601 10.04598288
1.65915977 7.31784309 8.04433966
1.60703537 10.08526121 9.77936884
4.19486179 8.70648818 2.15738755
3.04642824 4.48264764 5.41817830
6.72101803 9.78164938 1.99575523
4.86022041 4.60227460 3.89562173
3.08771104 6.65798308 0.34839753
4.68119269 7.13986116 3.13297135
4.74546816 6.38878383 1.98275659
7.34374605 7.88401688 3.54777636
4.39388222 6.39351025 5.68870969
2.74550849 4.98707773 9.69618810
0.62907039 13.31103347 9.30944476
4.72802703 4.21342028 8.51680561
3.81121259 6.52145234 6.80725700
3.78407035 8.84262368 10.57075194
5.64161476 7.01587804 8.44000087
4.62210490 9.45688064 8.11870613
3.06673201 10.23057919 4.75885479
0.66464971 13.78256837 5.07819135
3.50282830 5.32838018 1.43452193
5.46471263 14.94782255 9.79444531
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 29735
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 29649
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 29696
k-point 4 : 0.3333 0.5000 0.0000 plane waves: 29692
k-point 5 : 0.0000 0.0000 0.5000 plane waves: 29692
k-point 6 : 0.3333 0.0000 0.5000 plane waves: 29646
k-point 7 : 0.0000 0.5000 0.5000 plane waves: 29736
k-point 8 : 0.3333 0.5000 0.5000 plane waves: 29656
maximum and minimum number of plane-waves per node : 29736 29646
maximum number of plane-waves: 29736
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 396820. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3290. kBytes
fftplans : 19938. kBytes
grid : 66726. kBytes
one-center: 221. kBytes
wavefun : 276645. 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 1360
Maximum index for augmentation-charges 1484 (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 : 3456
total energy-change (2. order) : 0.6553756E+03 (-0.4111685E+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 = 7008.79004539
-Hartree energ DENC = -10692.88126145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -244.65176383
PAW double counting = 3513.49417245 -2953.91778466
entropy T*S EENTRO = -0.00128729
eigenvalues EBANDS = -190.91387267
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 655.37561674 eV
energy without entropy = 655.37690403 energy(sigma->0) = 655.37604583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 4608
total energy-change (2. order) :-0.6798196E+03 (-0.6396891E+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 = 7008.79004539
-Hartree energ DENC = -10692.88126145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -244.65176383
PAW double counting = 3513.49417245 -2953.91778466
entropy T*S EENTRO = 0.00560030
eigenvalues EBANDS = -870.74033494
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24.44395795 eV
energy without entropy = -24.44955825 energy(sigma->0) = -24.44582472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 4653
total energy-change (2. order) :-0.9406555E+02 (-0.9016362E+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 = 7008.79004539
-Hartree energ DENC = -10692.88126145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -244.65176383
PAW double counting = 3513.49417245 -2953.91778466
entropy T*S EENTRO = 0.00823266
eigenvalues EBANDS = -964.80851237
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -118.50950302 eV
energy without entropy = -118.51773568 energy(sigma->0) = -118.51224724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 4941
total energy-change (2. order) :-0.4611754E+01 (-0.4568996E+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 = 7008.79004539
-Hartree energ DENC = -10692.88126145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -244.65176383
PAW double counting = 3513.49417245 -2953.91778466
entropy T*S EENTRO = 0.00528596
eigenvalues EBANDS = -969.41731958
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -123.12125693 eV
energy without entropy = -123.12654289 energy(sigma->0) = -123.12301891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 5094
total energy-change (2. order) :-0.1612959E+00 (-0.1611666E+00)
number of electron 141.9999925 magnetization 31.8694124
augmentation part -6.8551593 magnetization 23.6571207
Broyden mixing:
rms(total) = 0.29833E+01 rms(broyden)= 0.29829E+01
rms(prec ) = 0.34848E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 7008.79004539
-Hartree energ DENC = -10692.88126145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -244.65176383
PAW double counting = 3513.49417245 -2953.91778466
entropy T*S EENTRO = 0.00511346
eigenvalues EBANDS = -969.57844297
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -123.28255282 eV
energy without entropy = -123.28766628 energy(sigma->0) = -123.28425730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 4284
total energy-change (2. order) : 0.2498474E+02 (-0.1140296E+02)
number of electron 141.9999975 magnetization 30.4595285
augmentation part -8.0083528 magnetization 21.2092678
Broyden mixing:
rms(total) = 0.34264E+01 rms(broyden)= 0.34251E+01
rms(prec ) = 0.43073E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5012
0.5012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 7008.79004539
-Hartree energ DENC = -10891.70829146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -226.53322523
PAW double counting = 6092.95911644 -5536.30999281
entropy T*S EENTRO = -0.01155317
eigenvalues EBANDS = -760.94127859
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.29781065 eV
energy without entropy = -98.28625747 energy(sigma->0) = -98.29395959
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 4293
total energy-change (2. order) : 0.8550032E+01 (-0.5802533E+01)
number of electron 141.9999944 magnetization 27.6383823
augmentation part -6.9577142 magnetization 18.1161101
Broyden mixing:
rms(total) = 0.17228E+01 rms(broyden)= 0.17215E+01
rms(prec ) = 0.19683E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6692
1.0226 0.3158
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 7008.79004539
-Hartree energ DENC = -10810.45802527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -227.98710862
PAW double counting = 6983.35094439 -6426.59255428
entropy T*S EENTRO = -0.01894943
eigenvalues EBANDS = -832.28949960
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.74777864 eV
energy without entropy = -89.72882921 energy(sigma->0) = -89.74146216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 4059
total energy-change (2. order) : 0.4019153E+01 (-0.1245133E+01)
number of electron 141.9999934 magnetization 24.8209205
augmentation part -6.8086250 magnetization 14.3210591
Broyden mixing:
rms(total) = 0.12561E+01 rms(broyden)= 0.12558E+01
rms(prec ) = 0.14044E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7924
1.3069 0.3691 0.7013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 7008.79004539
-Hartree energ DENC = -10843.09865614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -226.90354920
PAW double counting = 9042.62809953 -8486.34884109
entropy T*S EENTRO = 0.00823144
eigenvalues EBANDS = -796.26132404
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.72862532 eV
energy without entropy = -85.73685676 energy(sigma->0) = -85.73136914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 4680
total energy-change (2. order) :-0.2134442E+01 (-0.9001365E+00)
number of electron 141.9999965 magnetization 23.1577665
augmentation part -7.6624492 magnetization 12.5725547
Broyden mixing:
rms(total) = 0.15278E+01 rms(broyden)= 0.15262E+01
rms(prec ) = 0.18373E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6834
1.2871 0.8753 0.2856 0.2856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 7008.79004539
-Hartree energ DENC = -10868.79424969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -226.50591597
PAW double counting = 10571.50716821 -10015.85198630
entropy T*S EENTRO = -0.00486634
eigenvalues EBANDS = -772.46063129
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.86306720 eV
energy without entropy = -87.85820086 energy(sigma->0) = -87.86144508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 4122
total energy-change (2. order) :-0.1059342E+01 (-0.1284250E+01)
number of electron 141.9999945 magnetization 20.8476936
augmentation part -7.1457852 magnetization 9.9118403
Broyden mixing:
rms(total) = 0.65228E+00 rms(broyden)= 0.65042E+00
rms(prec ) = 0.75850E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8083
1.8591 1.1107 0.4868 0.3561 0.2290
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 7008.79004539
-Hartree energ DENC = -10884.72896596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -227.36754143
PAW double counting = 11415.73748626 -10860.23394664
entropy T*S EENTRO = 0.00963527
eigenvalues EBANDS = -756.58649082
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.92240914 eV
energy without entropy = -88.93204441 energy(sigma->0) = -88.92562090
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3897
total energy-change (2. order) :-0.2231453E+01 (-0.3155254E+00)
number of electron 141.9999953 magnetization 18.8623081
augmentation part -7.3546481 magnetization 8.2361234
Broyden mixing:
rms(total) = 0.87317E+00 rms(broyden)= 0.87216E+00
rms(prec ) = 0.96908E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8219
1.9913 1.2504 0.6864 0.4466 0.3514 0.2050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 7008.79004539
-Hartree energ DENC = -10890.76060052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -228.29255864
PAW double counting = 12039.67100737 -11484.23006583
entropy T*S EENTRO = -0.01450153
eigenvalues EBANDS = -751.77455744
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.15386242 eV
energy without entropy = -91.13936088 energy(sigma->0) = -91.14902857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 4383
total energy-change (2. order) :-0.2907009E+01 (-0.3128390E+00)
number of electron 141.9999947 magnetization 17.3890469
augmentation part -7.1461026 magnetization 8.1282261
Broyden mixing:
rms(total) = 0.41905E+00 rms(broyden)= 0.41849E+00
rms(prec ) = 0.43658E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8162
2.2392 0.9353 0.9353 0.5684 0.4848 0.3315 0.2192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 7008.79004539
-Hartree energ DENC = -10889.47026078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -229.93612960
PAW double counting = 12149.50110663 -11593.98798788
entropy T*S EENTRO = -0.00457467
eigenvalues EBANDS = -754.41043963
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.06087175 eV
energy without entropy = -94.05629708 energy(sigma->0) = -94.05934686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3798
total energy-change (2. order) :-0.1714903E+01 (-0.1114743E+00)
number of electron 141.9999947 magnetization 15.0857410
augmentation part -7.1314275 magnetization 6.2582549
Broyden mixing:
rms(total) = 0.36362E+00 rms(broyden)= 0.36336E+00
rms(prec ) = 0.37433E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8767
2.3009 1.2554 0.8869 0.8869 0.6350 0.4976 0.3330 0.2182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 7008.79004539
-Hartree energ DENC = -10893.73994908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -230.87973301
PAW double counting = 12188.52816042 -11633.04930351
entropy T*S EENTRO = -0.00730992
eigenvalues EBANDS = -750.87505351
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.77577443 eV
energy without entropy = -95.76846451 energy(sigma->0) = -95.77333779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 4032
total energy-change (2. order) :-0.3178546E+01 (-0.1504998E+00)
number of electron 141.9999947 magnetization 10.9988382
augmentation part -7.1369850 magnetization 2.8709592
Broyden mixing:
rms(total) = 0.28041E+00 rms(broyden)= 0.28014E+00
rms(prec ) = 0.28503E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0550
3.3207 1.8332 0.9364 0.9364 0.8588 0.5485 0.5097 0.3328 0.2183
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 7008.79004539
-Hartree energ DENC = -10897.73307121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -232.78174800
PAW double counting = 12023.80912109 -11468.31514127
entropy T*S EENTRO = -0.00678346
eigenvalues EBANDS = -748.17411156
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.95432022 eV
energy without entropy = -98.94753676 energy(sigma->0) = -98.95205907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3906
total energy-change (2. order) :-0.5386684E+01 (-0.4375228E+00)
number of electron 141.9999947 magnetization 9.1263351
augmentation part -7.1051826 magnetization 2.3142357
Broyden mixing:
rms(total) = 0.21321E+00 rms(broyden)= 0.21291E+00
rms(prec ) = 0.22883E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1274
4.1224 1.8182 1.1069 1.1069 0.8699 0.6024 0.6024 0.4944 0.3327 0.2183
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 7008.79004539
-Hartree energ DENC = -10900.15465738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -236.13090553
PAW double counting = 11738.83312295 -11183.23753647
entropy T*S EENTRO = -0.01171071
eigenvalues EBANDS = -747.88673129
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.34100427 eV
energy without entropy = -104.32929355 energy(sigma->0) = -104.33710070
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------