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 0.238 0.624 0.103- 31 2.19
2 0.823 0.154 0.023- 35 1.34 8 2.34
3 0.659 0.956 0.130- 19 1.57
4 0.462 0.803 0.056- 20 2.18 19 2.51
5 0.848 0.476 0.416-
6 0.006 0.984 0.532- 11 2.50
7 0.394 0.418 0.974- 23 2.15
8 0.602 0.211 0.918- 2 2.34
9 0.927 0.040 0.835-
10 0.925 0.147 0.287- 28 2.52 11 2.63
11 0.853 0.095 0.506- 6 2.50 10 2.63
12 0.551 0.274 0.307- 28 2.08 30 2.13
13 0.256 0.646 0.701-
14 0.221 0.106 0.610-
15 0.872 0.635 0.253- 31 2.31
16 0.830 0.541 0.745-
17 0.876 0.805 0.691-
18 0.594 0.484 0.141-
19 0.691 0.893 0.043- 3 1.57 4 2.51
20 0.232 0.868 0.067- 4 2.18
21 0.201 0.718 0.339-
22 0.307 0.086 0.370- 25 2.51 24 2.56
23 0.600 0.414 0.841- 7 2.15
24 0.500 0.143 0.206- 30 2.52 22 2.56
25 0.105 0.003 0.266- 22 2.51
26 0.558 0.560 0.476-
27 0.282 0.984 0.803- 29 2.65
28 0.682 0.201 0.409- 12 2.08 10 2.52
29 0.414 0.076 0.956- 34 1.68 27 2.65
30 0.345 0.255 0.180- 33 1.48 12 2.13 24 2.52
31 0.109 0.562 0.245- 1 2.19 15 2.31
32 0.989 0.636 0.891-
33 0.211 0.309 0.184- 30 1.48
34 0.222 0.108 0.905- 29 1.68
35 0.759 0.178 0.129- 2 1.34
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)
0.237847430 0.623734840 0.103363930
0.823427220 0.153525370 0.023204810
0.658550210 0.955824480 0.129980850
0.462281510 0.802764890 0.055993230
0.847886600 0.476175380 0.416234160
0.006203680 0.984122780 0.531864800
0.393746520 0.417918580 0.974236970
0.601625740 0.210842600 0.918060360
0.926907550 0.040155220 0.834525290
0.924608740 0.146591940 0.287112000
0.852860590 0.095325800 0.505634210
0.551347280 0.274423920 0.307035890
0.256397870 0.645930720 0.700535730
0.220637520 0.106464910 0.609963100
0.872007720 0.634686270 0.253061860
0.830378460 0.540564750 0.745490020
0.875565380 0.804986320 0.691005990
0.594342320 0.484141410 0.141102840
0.691380250 0.893415730 0.042541260
0.232472640 0.867639180 0.067277590
0.201070180 0.717959140 0.338907060
0.307015500 0.086048230 0.370060810
0.600168130 0.413834760 0.840701820
0.499613980 0.142561780 0.206133970
0.105000650 0.003316850 0.265855160
0.557719070 0.559958970 0.476493560
0.282071210 0.984279190 0.802932270
0.682134270 0.200887970 0.409307760
0.413567100 0.076488370 0.955656120
0.345364460 0.254557850 0.180068240
0.109003340 0.562090120 0.245319550
0.988561410 0.636480740 0.891076510
0.211243070 0.308609650 0.183684830
0.222163660 0.107749500 0.904834300
0.759226300 0.177896540 0.128852670
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)
0.23784743 0.62373484 0.10336393
0.82342722 0.15352537 0.02320481
0.65855021 0.95582448 0.12998085
0.46228151 0.80276489 0.05599323
0.84788660 0.47617538 0.41623416
0.00620368 0.98412278 0.53186480
0.39374652 0.41791858 0.97423697
0.60162574 0.21084260 0.91806036
0.92690755 0.04015522 0.83452529
0.92460874 0.14659194 0.28711200
0.85286059 0.09532580 0.50563421
0.55134728 0.27442392 0.30703589
0.25639787 0.64593072 0.70053573
0.22063752 0.10646491 0.60996310
0.87200772 0.63468627 0.25306186
0.83037846 0.54056475 0.74549002
0.87556538 0.80498632 0.69100599
0.59434232 0.48414141 0.14110284
0.69138025 0.89341573 0.04254126
0.23247264 0.86763918 0.06727759
0.20107018 0.71795914 0.33890706
0.30701550 0.08604823 0.37006081
0.60016813 0.41383476 0.84070182
0.49961398 0.14256178 0.20613397
0.10500065 0.00331685 0.26585516
0.55771907 0.55995897 0.47649356
0.28207121 0.98427919 0.80293227
0.68213427 0.20088797 0.40930776
0.41356710 0.07648837 0.95565612
0.34536446 0.25455785 0.18006824
0.10900334 0.56209012 0.24531955
0.98856141 0.63648074 0.89107651
0.21124307 0.30860965 0.18368483
0.22216366 0.10774950 0.90483430
0.75922630 0.17789654 0.12885267
position of ions in cartesian coordinates (Angst):
1.82264864 12.26456053 1.12018178
6.31000513 3.01878470 0.25147656
5.04653611 18.79447233 1.40863627
3.54250944 15.78484631 0.60681319
6.49743980 9.36308411 4.51083781
0.04753942 19.35090464 5.76395712
3.01731896 8.21757483 10.55805935
4.61031821 4.14581913 9.94925882
7.10298525 0.78957611 9.04396754
7.08536924 2.88245198 3.11150739
6.53555599 1.87440074 5.47968940
4.22502934 5.39602498 3.32742777
1.96480252 12.70100034 7.59188785
1.69076738 2.09343017 6.61032871
6.68228236 12.47989960 2.74249717
6.36327318 10.62917874 8.07906917
6.70954506 15.82852651 7.48861158
4.55450463 9.51972096 1.52916816
5.29811599 17.56732284 0.46103070
1.78146109 17.06047596 0.72910474
1.54082090 14.11730237 3.67282393
2.35269048 1.69197495 4.01044521
4.59914840 8.13727427 9.11090421
3.82859189 2.80320654 2.23392743
0.80463048 0.06521955 2.88114149
4.27385701 11.01052922 5.16388460
2.16153989 19.35398014 8.70158577
5.22726312 3.95008024 4.43577462
3.16920604 1.50399847 10.35669384
2.64656239 5.00539646 1.95144633
0.83530349 11.05243424 2.65859175
7.57544494 12.51518444 9.65682782
1.61877677 6.06822241 1.99064026
1.70246234 2.11868919 9.80592457
5.81802706 3.49799746 1.39640989
--------------------------------------------------------------------------------------------------------
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 186676. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3171. 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) : 0.4539291E+03 (-0.3772671E+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 = -1743.14451701
-Hartree energ DENC = -1705.88228205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -296.00478110
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.00766923
eigenvalues EBANDS = -142.28807208
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 453.92906884 eV
energy without entropy = 453.93673807 energy(sigma->0) = 453.93162525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.5188475E+03 (-0.4987864E+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 = -1743.14451701
-Hartree energ DENC = -1705.88228205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -296.00478110
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.01327566
eigenvalues EBANDS = -661.12998214
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64.91844765 eV
energy without entropy = -64.90517199 energy(sigma->0) = -64.91402243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) :-0.6405866E+02 (-0.6225554E+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 = -1743.14451701
-Hartree energ DENC = -1705.88228205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -296.00478110
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.00099549
eigenvalues EBANDS = -725.20092242
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -128.97710776 eV
energy without entropy = -128.97611227 energy(sigma->0) = -128.97677593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.3128787E+01 (-0.3087485E+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 = -1743.14451701
-Hartree energ DENC = -1705.88228205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -296.00478110
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.00262742
eigenvalues EBANDS = -728.33333280
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -132.10589523 eV
energy without entropy = -132.10852265 energy(sigma->0) = -132.10677104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) :-0.1093018E+00 (-0.1086974E+00)
number of electron 135.9999997 magnetization 0.0951929
augmentation part -7.6342447 magnetization 0.0682605
Broyden mixing:
rms(total) = 0.20415E+01 rms(broyden)= 0.20412E+01
rms(prec ) = 0.25410E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1743.14451701
-Hartree energ DENC = -1705.88228205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -296.00478110
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.00257763
eigenvalues EBANDS = -728.44258483
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -132.21519705 eV
energy without entropy = -132.21777468 energy(sigma->0) = -132.21605626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) : 0.4193152E+01 (-0.9302318E+01)
number of electron 135.9999989 magnetization 0.0953295
augmentation part -7.5715690 magnetization -0.0035331
Broyden mixing:
rms(total) = 0.15303E+01 rms(broyden)= 0.15297E+01
rms(prec ) = 0.33331E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7246
0.7246
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1743.14451701
-Hartree energ DENC = -1802.23307519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -292.09893190
PAW double counting = 4714.08251633 -4154.08846784
entropy T*S EENTRO = 0.03922975
eigenvalues EBANDS = -630.66658708
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -128.02204525 eV
energy without entropy = -128.06127499 energy(sigma->0) = -128.03512183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) : 0.6257534E+01 (-0.8306560E+01)
number of electron 135.9999991 magnetization 0.0994140
augmentation part -7.7464689 magnetization -0.0476826
Broyden mixing:
rms(total) = 0.10769E+01 rms(broyden)= 0.10767E+01
rms(prec ) = 0.21936E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6533
1.0307 0.2759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1743.14451701
-Hartree energ DENC = -1772.05829589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -291.95373243
PAW double counting = 5168.35062910 -4608.28438166
entropy T*S EENTRO = -0.04464900
eigenvalues EBANDS = -654.71735253
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.76451173 eV
energy without entropy = -121.71986273 energy(sigma->0) = -121.74962873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) : 0.4001414E+01 (-0.3375320E+01)
number of electron 135.9999991 magnetization 0.0957313
augmentation part -7.7286568 magnetization 0.0317015
Broyden mixing:
rms(total) = 0.57190E+00 rms(broyden)= 0.57182E+00
rms(prec ) = 0.73487E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8115
1.4693 0.7118 0.2534
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1743.14451701
-Hartree energ DENC = -1785.31164097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -291.70267982
PAW double counting = 6071.31735780 -5511.21518502
entropy T*S EENTRO = 0.00079940
eigenvalues EBANDS = -637.79501941
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -117.76309734 eV
energy without entropy = -117.76389674 energy(sigma->0) = -117.76336380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.1385612E+00 (-0.5307112E+00)
number of electron 135.9999991 magnetization 0.0913768
augmentation part -7.7072341 magnetization 0.0394180
Broyden mixing:
rms(total) = 0.59343E+00 rms(broyden)= 0.59341E+00
rms(prec ) = 0.10091E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7768
1.7555 0.7937 0.2494 0.3086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1743.14451701
-Hartree energ DENC = -1790.53721793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -291.32100303
PAW double counting = 6789.53058278 -6229.44916182
entropy T*S EENTRO = -0.00440676
eigenvalues EBANDS = -633.06372245
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -117.90165853 eV
energy without entropy = -117.89725177 energy(sigma->0) = -117.90018961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) : 0.5049728E+00 (-0.5632280E+00)
number of electron 135.9999991 magnetization 0.0864327
augmentation part -7.7303984 magnetization 0.0335785
Broyden mixing:
rms(total) = 0.27904E+00 rms(broyden)= 0.27903E+00
rms(prec ) = 0.47973E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7847
1.9655 0.7435 0.7435 0.2355 0.2355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1743.14451701
-Hartree energ DENC = -1793.83562530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -290.96311312
PAW double counting = 7209.69035001 -6649.64294160
entropy T*S EENTRO = -0.00407357
eigenvalues EBANDS = -629.58455281
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -117.39668569 eV
energy without entropy = -117.39261212 energy(sigma->0) = -117.39532783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2320
total energy-change (2. order) : 0.2637983E+00 (-0.9541407E-01)
number of electron 135.9999991 magnetization 0.0822287
augmentation part -7.7481480 magnetization 0.0309126
Broyden mixing:
rms(total) = 0.15008E+00 rms(broyden)= 0.15007E+00
rms(prec ) = 0.21547E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7973
2.0208 0.9489 0.8243 0.5165 0.2365 0.2365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1743.14451701
-Hartree energ DENC = -1798.11901538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -290.70364447
PAW double counting = 7454.43934743 -6894.42841581
entropy T*S EENTRO = -0.00803783
eigenvalues EBANDS = -625.25639199
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -117.13288736 eV
energy without entropy = -117.12484954 energy(sigma->0) = -117.13020809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.4089515E-01 (-0.3311123E-01)
number of electron 135.9999990 magnetization 0.0771389
augmentation part -7.7628459 magnetization 0.0240878
Broyden mixing:
rms(total) = 0.88777E-01 rms(broyden)= 0.88769E-01
rms(prec ) = 0.11690E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8120
1.9629 1.5173 0.6707 0.6707 0.3923 0.2351 0.2351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1743.14451701
-Hartree energ DENC = -1799.18769170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -290.63735922
PAW double counting = 7497.95210285 -6937.95486581
entropy T*S EENTRO = -0.01472045
eigenvalues EBANDS = -624.19272858
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -117.09199222 eV
energy without entropy = -117.07727176 energy(sigma->0) = -117.08708540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.8031988E-02 (-0.7843770E-02)
number of electron 135.9999990 magnetization 0.0725262
augmentation part -7.7597401 magnetization 0.0134551
Broyden mixing:
rms(total) = 0.43369E-01 rms(broyden)= 0.43367E-01
rms(prec ) = 0.51510E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8930
2.0498 2.0498 0.7986 0.6942 0.6942 0.2353 0.2353 0.3870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1743.14451701
-Hartree energ DENC = -1799.49011732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -290.61664564
PAW double counting = 7480.79526174 -6920.79899243
entropy T*S EENTRO = -0.02082044
eigenvalues EBANDS = -623.89591683
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -117.08396023 eV
energy without entropy = -117.06313978 energy(sigma->0) = -117.07702008
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.3353549E-02 (-0.2433976E-02)
number of electron 135.9999991 magnetization 0.0730959
augmentation part -7.7571393 magnetization -0.0077740
Broyden mixing:
rms(total) = 0.24128E-01 rms(broyden)= 0.24122E-01
rms(prec ) = 0.28951E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9156
2.1193 2.1193 1.1226 0.7254 0.7254 0.5728 0.2352 0.2352 0.3847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1743.14451701
-Hartree energ DENC = -1800.10491861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -290.58549094
PAW double counting = 7433.92367550 -6873.92882386
entropy T*S EENTRO = -0.02010430
eigenvalues EBANDS = -623.31492226
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -117.08731378 eV
energy without entropy = -117.06720947 energy(sigma->0) = -117.08061234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1749780E-02 (-0.5840344E-03)
number of electron 135.9999991 magnetization 0.0807881
augmentation part -7.7578188 magnetization -0.0483981
Broyden mixing:
rms(total) = 0.17898E-01 rms(broyden)= 0.17898E-01
rms(prec ) = 0.20726E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8693
2.1252 2.1252 1.1277 0.7360 0.7360 0.2352 0.2352 0.5456 0.4133 0.4133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1743.14451701
-Hartree energ DENC = -1801.02495168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -290.53922647
PAW double counting = 7418.14718054 -6858.15615556
entropy T*S EENTRO = -0.01993495
eigenvalues EBANDS = -622.43924613
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -117.08906356 eV
energy without entropy = -117.06912861 energy(sigma->0) = -117.08241857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.3625789E-02 (-0.9127377E-03)
number of electron 135.9999991 magnetization 0.0736294
augmentation part -7.7589701 magnetization -0.1607277
Broyden mixing:
rms(total) = 0.28237E-01 rms(broyden)= 0.28236E-01
rms(prec ) = 0.29395E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9166
2.1331 2.1331 1.3964 0.6983 0.7807 0.7807 0.7001 0.6014 0.2352 0.2352
0.3878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1743.14451701
-Hartree energ DENC = -1801.53978197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -290.51389512
PAW double counting = 7405.54805109 -6845.55732390
entropy T*S EENTRO = -0.01990395
eigenvalues EBANDS = -621.95310619
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -117.09268935 eV
energy without entropy = -117.07278540 energy(sigma->0) = -117.08605470
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) : 0.1958830E-02 (-0.3547131E-03)
number of electron 135.9999991 magnetization 0.0590510
augmentation part -7.7598705 magnetization -0.1053223
Broyden mixing:
rms(total) = 0.20814E-01 rms(broyden)= 0.20814E-01
rms(prec ) = 0.22639E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9370
2.3206 2.3206 0.8528 1.1501 1.1501 0.7094 0.7094 0.2352 0.2352 0.3866
0.5866 0.5866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1743.14451701
-Hartree energ DENC = -1801.55056180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -290.51363880
PAW double counting = 7407.92557461 -6847.93580192
entropy T*S EENTRO = -0.02021348
eigenvalues EBANDS = -621.93935982
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -117.09073052 eV
energy without entropy = -117.07051704 energy(sigma->0) = -117.08399269
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------