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 16:08:17
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 2
MAGMOM = 34*0 0.107
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 4
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.979 0.980 0.007-
2 0.685 0.732 0.778-
3 0.587 0.359 0.861- 18 2.55
4 0.987 0.867 0.528- 11 2.43
5 0.956 0.720 0.957- 12 2.33
6 0.697 0.064 0.276- 33 1.81 31 2.43
7 0.114 0.459 0.935-
8 0.042 0.535 0.392-
9 0.606 0.155 0.933- 13 2.05
10 0.860 0.271 0.446- 26 2.55
11 0.683 0.891 0.483- 4 2.43
12 0.985 0.701 0.169- 20 1.95 5 2.33
13 0.822 0.196 0.014- 14 1.93 9 2.05
14 0.913 0.117 0.098- 13 1.93
15 0.739 0.812 0.238-
16 0.830 0.424 0.557-
17 0.139 0.974 0.706-
18 0.449 0.466 0.774- 19 1.96 22 2.54 3 2.55
19 0.430 0.542 0.657- 22 1.60 18 1.96 30 2.53
20 0.105 0.775 0.254- 12 1.95 29 2.51
21 0.655 0.736 0.484-
22 0.283 0.502 0.582- 19 1.60 18 2.54
23 0.678 0.573 0.903- 25 1.12 30 2.65
24 0.234 0.677 0.607-
25 0.773 0.577 0.825- 23 1.12 30 1.79
26 0.549 0.241 0.385- 10 2.55
27 0.303 0.302 0.028-
28 0.370 0.646 0.358- 32 2.60
29 0.288 0.797 0.441- 20 2.51
30 0.737 0.589 0.664- 25 1.79 19 2.53 23 2.65
31 0.973 0.009 0.320- 6 2.43
32 0.626 0.674 0.210- 28 2.60
33 0.692 0.972 0.277- 6 1.81
34 0.998 0.066 0.887-
35 0.274 0.006 0.536-
-----------------------------------------------------------------------------
| |
| 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)
0.978528750 0.980067480 0.007436660
0.685185010 0.732366560 0.777542860
0.587458230 0.358550600 0.861484030
0.986695590 0.866846580 0.527929350
0.955996180 0.720021380 0.957256940
0.697141880 0.064035360 0.275738530
0.113644080 0.458655740 0.935451980
0.042296920 0.534675410 0.392117880
0.606108050 0.154668620 0.933102840
0.859865640 0.271488870 0.445694920
0.682789840 0.891068350 0.482696860
0.984901980 0.701298080 0.168774400
0.822201590 0.196215130 0.014434090
0.913113020 0.117246340 0.097841060
0.739450740 0.812233790 0.237954310
0.830472890 0.423719510 0.557406470
0.139171160 0.974412060 0.706055120
0.449041690 0.466314110 0.774475580
0.430442520 0.541648480 0.656659000
0.105338720 0.775273720 0.253684460
0.654572320 0.735917160 0.484016410
0.282803250 0.501705290 0.582398010
0.677903600 0.572867580 0.902903090
0.233913720 0.676907760 0.606668430
0.773176830 0.577101450 0.825168470
0.548753350 0.241090450 0.384554800
0.303465920 0.301621070 0.027568790
0.369578360 0.645770900 0.358352890
0.288410870 0.797389200 0.441046680
0.736803810 0.588850340 0.663531490
0.972996840 0.008739200 0.320349180
0.625929000 0.674417780 0.210255000
0.692498730 0.972028490 0.276973130
0.998355310 0.066180700 0.886510200
0.274276770 0.006195810 0.536436140
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 1 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.065247746 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.050856681 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000
Length of vectors
0.065247746 0.050856681 0.046137123
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.065248 0.000000 0.000000 1.000000
0.000000 0.000000 0.046137 1.000000
0.065248 0.000000 0.046137 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 88
number of dos NEDOS = 301 number of ions NIONS = 35
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 207360
max r-space proj IRMAX = 1449 max aug-charges IRDMAX= 4445
dimension x,y,z NGX = 40 NGY = 96 NGZ = 54
dimension x,y,z NGXF= 80 NGYF= 192 NGZF= 108
support grid NGXF= 80 NGYF= 192 NGZF= 108
ions per type = 32 1 2
NGX,Y,Z is equivalent to a cutoff of 8.68, 8.12, 8.28 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.23, 16.57 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 12.50 32.07 17.67*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.134E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 16.00 1.00
Ionic Valenz
ZVAL = 4.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 136.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.28E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 46.66 314.85
Fermi-wavevector in a.u.,A,eV,Ry = 0.714928 1.351019 6.954243 0.511122
Thomas-Fermi vector in A = 1.802956
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 20
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1632.96
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 19.663100000 0.000000000 0.000000000 0.050856681 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 19.663100000 10.837260000 0.130495491 0.050856681 0.092274246
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.06524775 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.04613712 0.250
0.06524775 0.00000000 0.04613712 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.50000000 0.250
0.50000000 0.00000000 0.50000000 0.250
position of ions in fractional coordinates (direct lattice)
0.97852875 0.98006748 0.00743666
0.68518501 0.73236656 0.77754286
0.58745823 0.35855060 0.86148403
0.98669559 0.86684658 0.52792935
0.95599618 0.72002138 0.95725694
0.69714188 0.06403536 0.27573853
0.11364408 0.45865574 0.93545198
0.04229692 0.53467541 0.39211788
0.60610805 0.15466862 0.93310284
0.85986564 0.27148887 0.44569492
0.68278984 0.89106835 0.48269686
0.98490198 0.70129808 0.16877440
0.82220159 0.19621513 0.01443409
0.91311302 0.11724634 0.09784106
0.73945074 0.81223379 0.23795431
0.83047289 0.42371951 0.55740647
0.13917116 0.97441206 0.70605512
0.44904169 0.46631411 0.77447558
0.43044252 0.54164848 0.65665900
0.10533872 0.77527372 0.25368446
0.65457232 0.73591716 0.48401641
0.28280325 0.50170529 0.58239801
0.67790360 0.57286758 0.90290309
0.23391372 0.67690776 0.60666843
0.77317683 0.57710145 0.82516847
0.54875335 0.24109045 0.38455480
0.30346592 0.30162107 0.02756879
0.36957836 0.64577090 0.35835289
0.28841087 0.79738920 0.44104668
0.73680381 0.58885034 0.66353149
0.97299684 0.00873920 0.32034918
0.62592900 0.67441778 0.21025500
0.69249873 0.97202849 0.27697313
0.99835531 0.06618070 0.88651020
0.27427677 0.00619581 0.53643614
position of ions in cartesian coordinates (Angst):
7.49856366 19.27116487 0.08059302
5.25064125 14.40059691 8.42643413
4.50175116 7.05021630 9.33612642
7.56114698 17.04489099 5.72130763
7.32589433 14.15785240 10.37404235
5.34226794 1.25913369 2.98825014
0.87086595 9.01859368 10.13773632
0.32412553 10.51337605 4.24948342
4.64466660 3.04126454 10.11227808
6.58923639 5.33831280 4.83011173
5.23228682 17.52116607 5.23111137
7.54740236 13.78969428 1.82905205
6.30061300 3.85819772 0.15642599
6.99727638 2.30542651 1.06032901
5.66648497 15.97103424 2.57877273
6.36399680 8.33163910 6.04075884
1.06648252 19.15996178 7.65170291
3.44105137 9.16918098 8.39319322
3.29852408 10.65048823 7.11638431
0.80722115 15.24428468 2.74924445
5.01605315 14.47041271 5.24541168
2.16714959 9.86508129 6.31159866
5.19484308 11.26435251 9.78499554
1.79250423 13.31010498 6.57462351
5.92493137 11.34760352 8.94256525
4.20515180 4.74058563 4.16752035
2.32548969 5.93080526 0.29877015
2.83211593 12.69785778 3.88356344
2.21012134 15.67914358 4.77973754
5.64620128 11.57862312 7.19086328
7.45617208 0.17183976 3.47170735
4.79655652 13.26114425 2.27858810
5.30668702 19.11309340 3.00162982
7.65049658 1.30131772 9.60734153
2.10181032 0.12182883 5.81349792
--------------------------------------------------------------------------------------------------------
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 186672. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3167. kBytes
fftplans : 15017. kBytes
grid : 53760. kBytes
one-center: 215. kBytes
wavefun : 84513. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 65 NGZ = 35
(NGX = 80 NGY =192 NGZ =108)
gives a total of 56875 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 136.0000000 magnetization 0.1070000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1358
Maximum index for augmentation-charges 1052 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.151
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 4x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) : 0.5229772E+03 (-0.3755943E+04)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1329.95661280
-Hartree energ DENC = -2049.95480462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -294.38149796
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.01343715
eigenvalues EBANDS = -143.99967640
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 522.97723566 eV
energy without entropy = 522.96379852 energy(sigma->0) = 522.97275661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.5360246E+03 (-0.5157082E+03)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1329.95661280
-Hartree energ DENC = -2049.95480462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -294.38149796
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.00937015
eigenvalues EBANDS = -680.02016679
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -13.04732172 eV
energy without entropy = -13.05669187 energy(sigma->0) = -13.05044511
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.7442416E+02 (-0.7261821E+02)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1329.95661280
-Hartree energ DENC = -2049.95480462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -294.38149796
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.03525980
eigenvalues EBANDS = -754.39969708
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.47148196 eV
energy without entropy = -87.43622216 energy(sigma->0) = -87.45972869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.4012505E+01 (-0.3934373E+01)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1329.95661280
-Hartree energ DENC = -2049.95480462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -294.38149796
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.02737079
eigenvalues EBANDS = -758.42009096
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.48398683 eV
energy without entropy = -91.45661604 energy(sigma->0) = -91.47486324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2192
total energy-change (2. order) :-0.1798762E+00 (-0.1788441E+00)
number of electron 136.0000036 magnetization 0.0932413
augmentation part -8.0583549 magnetization 0.0799900
Broyden mixing:
rms(total) = 0.24474E+01 rms(broyden)= 0.24471E+01
rms(prec ) = 0.28679E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1329.95661280
-Hartree energ DENC = -2049.95480462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -294.38149796
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.02737937
eigenvalues EBANDS = -758.59995856
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.66386301 eV
energy without entropy = -91.63648365 energy(sigma->0) = -91.65473656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) : 0.1642409E+02 (-0.1012695E+02)
number of electron 136.0000020 magnetization 0.0875801
augmentation part -7.9180676 magnetization 0.0470516
Broyden mixing:
rms(total) = 0.13980E+01 rms(broyden)= 0.13973E+01
rms(prec ) = 0.18793E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9177
0.9177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1329.95661280
-Hartree energ DENC = -2155.54622239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -290.09708886
PAW double counting = 5064.79852627 -4505.70947777
entropy T*S EENTRO = 0.01509400
eigenvalues EBANDS = -638.83177911
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -75.23977297 eV
energy without entropy = -75.25486696 energy(sigma->0) = -75.24480430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.3016721E+01 (-0.4998619E+01)
number of electron 136.0000025 magnetization 0.0827825
augmentation part -8.0051350 magnetization 0.0601549
Broyden mixing:
rms(total) = 0.11654E+01 rms(broyden)= 0.11652E+01
rms(prec ) = 0.23653E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8086
1.1265 0.4907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1329.95661280
-Hartree energ DENC = -2125.77975244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -289.78155737
PAW double counting = 6316.68021527 -5757.73625391
entropy T*S EENTRO = -0.02048774
eigenvalues EBANDS = -671.74983303
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -78.25649433 eV
energy without entropy = -78.23600659 energy(sigma->0) = -78.24966508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) : 0.4179289E+01 (-0.3546293E+01)
number of electron 136.0000028 magnetization 0.0736838
augmentation part -7.9025619 magnetization 0.0438952
Broyden mixing:
rms(total) = 0.70889E+00 rms(broyden)= 0.70879E+00
rms(prec ) = 0.95575E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8566
1.6199 0.6836 0.2663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1329.95661280
-Hartree energ DENC = -2141.39952150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -289.58370136
PAW double counting = 7125.92709105 -6567.10273618
entropy T*S EENTRO = 0.00722947
eigenvalues EBANDS = -652.05674208
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -74.07720572 eV
energy without entropy = -74.08443519 energy(sigma->0) = -74.07961554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.7700519E+00 (-0.5512515E+00)
number of electron 136.0000027 magnetization 0.0660223
augmentation part -7.9754016 magnetization 0.0334678
Broyden mixing:
rms(total) = 0.36469E+00 rms(broyden)= 0.36466E+00
rms(prec ) = 0.41142E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9591
1.9705 0.8061 0.8061 0.2538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1329.95661280
-Hartree energ DENC = -2147.43406396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -288.73320924
PAW double counting = 8495.84390518 -7937.24680527
entropy T*S EENTRO = 0.02819788
eigenvalues EBANDS = -645.89635333
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -73.30715386 eV
energy without entropy = -73.33535174 energy(sigma->0) = -73.31655315
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) :-0.1940167E-01 (-0.2281957E+00)
number of electron 136.0000025 magnetization 0.0616214
augmentation part -8.0292546 magnetization 0.0345564
Broyden mixing:
rms(total) = 0.22042E+00 rms(broyden)= 0.22035E+00
rms(prec ) = 0.34899E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9176
2.0492 0.2570 0.8936 0.7536 0.6348
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1329.95661280
-Hartree energ DENC = -2152.75506939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -288.18016710
PAW double counting = 9310.88652538 -8752.47362691
entropy T*S EENTRO = 0.02113619
eigenvalues EBANDS = -640.95652859
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -73.32655553 eV
energy without entropy = -73.34769171 energy(sigma->0) = -73.33360092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.7519617E-01 (-0.1060989E+00)
number of electron 136.0000026 magnetization 0.0581832
augmentation part -8.0050001 magnetization 0.0232317
Broyden mixing:
rms(total) = 0.13497E+00 rms(broyden)= 0.13492E+00
rms(prec ) = 0.25228E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8921
1.9604 1.0141 1.0141 0.7053 0.2566 0.4019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1329.95661280
-Hartree energ DENC = -2155.17896334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -288.07826143
PAW double counting = 9481.66780840 -8923.30330738
entropy T*S EENTRO = 0.03114859
eigenvalues EBANDS = -638.52095909
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -73.25135935 eV
energy without entropy = -73.28250794 energy(sigma->0) = -73.26174222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.3457096E-01 (-0.5631882E-01)
number of electron 136.0000027 magnetization 0.0554041
augmentation part -8.0009551 magnetization 0.0196856
Broyden mixing:
rms(total) = 0.10277E+00 rms(broyden)= 0.10276E+00
rms(prec ) = 0.15938E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8673
1.6607 1.6607 1.0041 0.6090 0.6090 0.2587 0.2686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1329.95661280
-Hartree energ DENC = -2155.43257372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -287.99582995
PAW double counting = 9475.41207138 -8917.06648842
entropy T*S EENTRO = 0.02307681
eigenvalues EBANDS = -638.28821938
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -73.21678840 eV
energy without entropy = -73.23986520 energy(sigma->0) = -73.22448067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.1595823E-01 (-0.1928845E-01)
number of electron 136.0000026 magnetization 0.0526910
augmentation part -8.0055034 magnetization 0.0127348
Broyden mixing:
rms(total) = 0.63302E-01 rms(broyden)= 0.63295E-01
rms(prec ) = 0.82541E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9155
1.9971 1.9971 0.9311 0.7239 0.7239 0.4257 0.2626 0.2626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1329.95661280
-Hartree energ DENC = -2156.99650693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -287.92687915
PAW double counting = 9421.33782016 -8863.00393374
entropy T*S EENTRO = 0.03338321
eigenvalues EBANDS = -636.77588860
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -73.20083017 eV
energy without entropy = -73.23421338 energy(sigma->0) = -73.21195790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.2083671E-02 (-0.4206309E-02)
number of electron 136.0000026 magnetization 0.0505868
augmentation part -8.0121881 magnetization 0.0025509
Broyden mixing:
rms(total) = 0.35281E-01 rms(broyden)= 0.35275E-01
rms(prec ) = 0.40472E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9665
2.3279 2.3279 0.8937 0.8937 0.6610 0.6610 0.4059 0.2614 0.2660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1329.95661280
-Hartree energ DENC = -2157.94928069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -287.85698527
PAW double counting = 9364.54187646 -8806.21524766
entropy T*S EENTRO = 0.03071196
eigenvalues EBANDS = -635.88099618
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -73.19874650 eV
energy without entropy = -73.22945845 energy(sigma->0) = -73.20898382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.2042761E-02 (-0.1025703E-02)
number of electron 136.0000026 magnetization 0.0520587
augmentation part -8.0118841 magnetization -0.0108833
Broyden mixing:
rms(total) = 0.14170E-01 rms(broyden)= 0.14169E-01
rms(prec ) = 0.17559E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9913
2.4107 2.4107 0.9463 0.9463 0.9380 0.6652 0.6652 0.4031 0.2612 0.2658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1329.95661280
-Hartree energ DENC = -2158.63066068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -287.80068468
PAW double counting = 9318.46472703 -8760.13761554
entropy T*S EENTRO = 0.02912128
eigenvalues EBANDS = -635.25685156
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -73.20078926 eV
energy without entropy = -73.22991054 energy(sigma->0) = -73.21049635
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.1299314E-02 (-0.4433125E-03)
number of electron 136.0000026 magnetization 0.0557277
augmentation part -8.0101048 magnetization -0.0272693
Broyden mixing:
rms(total) = 0.97628E-02 rms(broyden)= 0.97610E-02
rms(prec ) = 0.12668E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9744
2.3623 2.3623 1.3868 0.9026 0.9026 0.6532 0.6532 0.5625 0.4057 0.2616
0.2653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1329.95661280
-Hartree energ DENC = -2159.09093088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -287.76898771
PAW double counting = 9310.64200664 -8752.31429104
entropy T*S EENTRO = 0.02947922
eigenvalues EBANDS = -634.83053970
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -73.20208857 eV
energy without entropy = -73.23156779 energy(sigma->0) = -73.21191498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.5104647E-03 (-0.1633531E-03)
number of electron 136.0000026 magnetization 0.0634590
augmentation part -8.0100496 magnetization -0.0421859
Broyden mixing:
rms(total) = 0.75441E-02 rms(broyden)= 0.75436E-02
rms(prec ) = 0.86880E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9263
2.3649 2.3649 1.4343 0.9012 0.9012 0.6470 0.6470 0.5894 0.4070 0.2613
0.2658 0.3317
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1329.95661280
-Hartree energ DENC = -2159.38484253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -287.75136414
PAW double counting = 9309.43266678 -8751.10499491
entropy T*S EENTRO = 0.02946877
eigenvalues EBANDS = -634.55470790
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -73.20259904 eV
energy without entropy = -73.23206781 energy(sigma->0) = -73.21242196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------