vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.08.30 12:31:14
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 = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.32 0.73
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.618 0.523 0.513- 17 0.80 16 2.58
2 0.103 0.112 0.426- 21 0.36 32 2.51 23 2.57
3 0.158 0.634 0.190-
4 0.831 0.509 0.260- 16 2.37
5 0.499 0.361 0.955- 15 2.59
6 0.375 0.791 0.513-
7 0.821 0.083 0.111- 13 2.61
8 0.852 0.256 0.965-
9 0.161 0.099 0.183- 13 2.61
10 0.615 0.008 0.772- 22 2.49 24 2.52
11 0.462 0.784 0.154-
12 0.551 0.508 0.048- 15 1.61 20 1.83 29 2.40
13 0.065 0.999 0.040- 19 2.55 9 2.61 7 2.61
14 0.064 0.361 0.343- 27 1.16 26 2.13 16 2.45
15 0.692 0.469 0.964- 12 1.61 5 2.59
16 0.846 0.437 0.435- 4 2.37 14 2.45 1 2.58
17 0.524 0.535 0.537- 1 0.80
18 0.428 0.178 0.785-
19 0.268 0.002 0.853- 24 0.49 13 2.55
20 0.415 0.532 0.180- 12 1.83
21 0.081 0.103 0.450- 2 0.36 32 2.41
22 0.896 0.949 0.817- 28 2.33 10 2.49
23 0.952 0.225 0.368- 27 1.86 32 1.99 2 2.57
24 0.292 0.004 0.812- 19 0.49 10 2.52
25 0.246 0.887 0.309-
26 0.137 0.352 0.154- 14 2.13 27 2.45
27 0.961 0.318 0.333- 14 1.16 23 1.86 26 2.45
28 0.737 0.847 0.817- 22 2.33
29 0.515 0.626 0.994- 12 2.40
30 0.861 0.731 0.100-
31 0.605 0.065 0.483- 32 2.57
32 0.817 0.166 0.483- 23 1.99 21 2.41 2 2.51 31 2.57
33 0.275 0.584 0.516-
34 0.597 0.921 0.109-
35 0.743 0.732 0.643-
-----------------------------------------------------------------------------
| |
| 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 .
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)
0.618180170 0.523122130 0.513202570
0.102615730 0.112470640 0.426383480
0.158099230 0.633763240 0.189518760
0.831430320 0.508743270 0.260090910
0.498697770 0.361305800 0.954510550
0.374673750 0.790548730 0.513361270
0.821371420 0.083368190 0.111067560
0.852403810 0.255732580 0.965176830
0.160885930 0.098798640 0.182534220
0.615414790 0.007993480 0.772353520
0.462396430 0.784306330 0.153525160
0.550770430 0.508437520 0.047808990
0.064609170 0.999004550 0.039558350
0.064243760 0.360659430 0.343217940
0.691842030 0.469271900 0.964302100
0.845740320 0.436509720 0.434952710
0.523629030 0.535020540 0.536733240
0.427762480 0.177687190 0.784890600
0.267884110 0.002345690 0.853448560
0.415041310 0.531720740 0.179954020
0.081331760 0.102590500 0.450156740
0.895631290 0.948769560 0.816941730
0.952444280 0.224825060 0.367729860
0.291737420 0.004180050 0.811880450
0.246343730 0.887444300 0.309029130
0.136507540 0.352040810 0.153948830
0.961203090 0.317529220 0.332673290
0.737153890 0.847365340 0.817243210
0.515323230 0.626258610 0.994439650
0.861347290 0.730919320 0.100349190
0.604506470 0.065093070 0.483040770
0.816736060 0.166091570 0.483065040
0.275416450 0.584465120 0.516008430
0.596991730 0.920816960 0.109040880
0.743412320 0.731840630 0.642687680
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= 87
number of dos NEDOS = 301 number of ions NIONS = 35
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 207360
max r-space proj IRMAX = 1449 max aug-charges IRDMAX= 4445
dimension x,y,z NGX = 40 NGY = 96 NGZ = 54
dimension x,y,z NGXF= 80 NGYF= 192 NGZF= 108
support grid NGXF= 80 NGYF= 192 NGZF= 108
ions per type = 32 2 1
NGX,Y,Z is equivalent to a cutoff of 8.68, 8.12, 8.28 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.23, 16.57 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 12.50 32.07 17.67*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.134E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 1.00 16.00
Ionic Valenz
ZVAL = 4.00 1.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 136.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.29E-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
non-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 19
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)
0.61818017 0.52312213 0.51320257
0.10261573 0.11247064 0.42638348
0.15809923 0.63376324 0.18951876
0.83143032 0.50874327 0.26009091
0.49869777 0.36130580 0.95451055
0.37467375 0.79054873 0.51336127
0.82137142 0.08336819 0.11106756
0.85240381 0.25573258 0.96517683
0.16088593 0.09879864 0.18253422
0.61541479 0.00799348 0.77235352
0.46239643 0.78430633 0.15352516
0.55077043 0.50843752 0.04780899
0.06460917 0.99900455 0.03955835
0.06424376 0.36065943 0.34321794
0.69184203 0.46927190 0.96430210
0.84574032 0.43650972 0.43495271
0.52362903 0.53502054 0.53673324
0.42776248 0.17768719 0.78489060
0.26788411 0.00234569 0.85344856
0.41504131 0.53172074 0.17995402
0.08133176 0.10259050 0.45015674
0.89563129 0.94876956 0.81694173
0.95244428 0.22482506 0.36772986
0.29173742 0.00418005 0.81188045
0.24634373 0.88744430 0.30902913
0.13650754 0.35204081 0.15394883
0.96120309 0.31752922 0.33267329
0.73715389 0.84736534 0.81724321
0.51532323 0.62625861 0.99443965
0.86134729 0.73091932 0.10034919
0.60450647 0.06509307 0.48304077
0.81673606 0.16609157 0.48306504
0.27541645 0.58446512 0.51600843
0.59699173 0.92081696 0.10904088
0.74341232 0.73184063 0.64268768
position of ions in cartesian coordinates (Angst):
4.73717646 10.28620275 5.56170968
0.78635460 2.21152144 4.62082863
1.21153021 12.46174996 2.05386408
6.37133369 10.00346979 2.81867282
3.82157088 7.10439208 10.34427900
2.87116241 15.54463873 5.56342956
6.29425133 1.63927706 1.20366803
6.53205564 5.02849529 10.45987225
1.23288497 1.94268754 1.97817080
4.71598508 0.15717660 8.37019591
3.54339008 15.42189380 1.66379208
4.22060888 9.99745780 0.51811845
0.49510653 19.64352637 0.42870412
0.49230636 7.09168244 3.71954205
5.30165466 9.22734030 10.45039258
6.48099265 8.58313428 4.71369561
4.01262162 10.52016238 5.81671767
3.27798666 3.49388099 8.50606350
2.05282272 0.04612354 9.24904394
3.18050306 10.45527808 1.95020850
0.62325341 2.01724726 4.87846563
6.86331214 18.65575074 8.85340993
7.29867576 4.42075764 3.98518410
2.23561302 0.08219274 8.79855953
1.88775664 17.44990602 3.34902903
1.04607093 6.92221365 1.66838350
7.36579540 6.24360881 3.60526694
5.64888397 16.66182942 8.85667715
3.94897344 12.31418567 10.77700104
6.60059042 14.37213968 1.08751026
4.63239353 1.27993154 5.23483842
6.25873010 3.26587515 5.23510144
2.11054380 11.49239610 5.59211752
4.57480733 18.10611597 1.18170437
5.69684295 14.39025549 6.96497349
--------------------------------------------------------------------------------------------------------
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 153597. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3165. kBytes
fftplans : 19938. kBytes
grid : 44685. kBytes
one-center: 107. kBytes
wavefun : 55702. 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
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1355
Maximum index for augmentation-charges 1477 (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 : 696
total energy-change (2. order) : 0.1419158E+04 (-0.3816877E+04)
number of electron 136.0000000 magnetization
augmentation part 136.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -855.60635656
-Hartree energ DENC = -1607.53788167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -300.81112846
PAW double counting = 3170.77911944 -2609.61052727
entropy T*S EENTRO = 0.00273382
eigenvalues EBANDS = -158.14532694
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1419.15842005 eV
energy without entropy = 1419.15568623 energy(sigma->0) = 1419.15750878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.6007707E+03 (-0.5788470E+03)
number of electron 136.0000000 magnetization
augmentation part 136.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -855.60635656
-Hartree energ DENC = -1607.53788167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -300.81112846
PAW double counting = 3170.77911944 -2609.61052727
entropy T*S EENTRO = 0.00247221
eigenvalues EBANDS = -758.91580336
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 818.38768202 eV
energy without entropy = 818.38520981 energy(sigma->0) = 818.38685795
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1212
total energy-change (2. order) :-0.1333375E+03 (-0.1249012E+03)
number of electron 136.0000000 magnetization
augmentation part 136.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -855.60635656
-Hartree energ DENC = -1607.53788167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -300.81112846
PAW double counting = 3170.77911944 -2609.61052727
entropy T*S EENTRO = -0.02004381
eigenvalues EBANDS = -892.23078513
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 685.05018423 eV
energy without entropy = 685.07022804 energy(sigma->0) = 685.05686550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1149
total energy-change (2. order) :-0.2371388E+02 (-0.2303307E+02)
number of electron 136.0000000 magnetization
augmentation part 136.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -855.60635656
-Hartree energ DENC = -1607.53788167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -300.81112846
PAW double counting = 3170.77911944 -2609.61052727
entropy T*S EENTRO = -0.02372411
eigenvalues EBANDS = -915.94098116
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 661.33630790 eV
energy without entropy = 661.36003201 energy(sigma->0) = 661.34421594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 987
total energy-change (2. order) :-0.1129803E+01 (-0.1113948E+01)
number of electron 135.9999990 magnetization
augmentation part -7.8313021 magnetization
Broyden mixing:
rms(total) = 0.14393E+03 rms(broyden)= 0.14393E+03
rms(prec ) = 0.14399E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -855.60635656
-Hartree energ DENC = -1607.53788167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -300.81112846
PAW double counting = 3170.77911944 -2609.61052727
entropy T*S EENTRO = -0.01459074
eigenvalues EBANDS = -917.07991742
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 660.20650501 eV
energy without entropy = 660.22109575 energy(sigma->0) = 660.21136859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1206
total energy-change (2. order) :-0.1221155E+02 (-0.1470469E+03)
number of electron 136.0000000 magnetization
augmentation part -8.0647606 magnetization
Broyden mixing:
rms(total) = 0.34998E+02 rms(broyden)= 0.34997E+02
rms(prec ) = 0.35333E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8530
0.8530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -855.60635656
-Hartree energ DENC = -1883.02261356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -290.25889258
PAW double counting = 1882490.49838653 -1881934.30504581
entropy T*S EENTRO = 0.00675079
eigenvalues EBANDS = -659.40505767
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 647.99495885 eV
energy without entropy = 647.98820805 energy(sigma->0) = 647.99270858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) : 0.3561693E+02 (-0.7031551E+02)
number of electron 135.9999988 magnetization
augmentation part -6.8687463 magnetization
Broyden mixing:
rms(total) = 0.27094E+02 rms(broyden)= 0.27093E+02
rms(prec ) = 0.27574E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0572
1.4835 0.6310
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -855.60635656
-Hartree energ DENC = -1687.16550219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -296.13938444
PAW double counting = 1397243.37312541 -1396686.59764475
entropy T*S EENTRO = -0.02450279
eigenvalues EBANDS = -814.31563183
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 683.61189055 eV
energy without entropy = 683.63639335 energy(sigma->0) = 683.62005815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1221
total energy-change (2. order) :-0.2439754E+02 (-0.1456194E+03)
number of electron 135.9999994 magnetization
augmentation part -6.8667623 magnetization
Broyden mixing:
rms(total) = 0.25337E+02 rms(broyden)= 0.25336E+02
rms(prec ) = 0.26182E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8082
1.4347 0.4949 0.4949
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -855.60635656
-Hartree energ DENC = -1764.78435217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -291.58081570
PAW double counting = 1888565.63023857 -1888009.95411605
entropy T*S EENTRO = 0.01410520
eigenvalues EBANDS = -764.59214385
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 659.21434713 eV
energy without entropy = 659.20024193 energy(sigma->0) = 659.20964540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1059
total energy-change (2. order) : 0.8528211E+02 (-0.4778930E+02)
number of electron 135.9999991 magnetization
augmentation part -7.0703203 magnetization
Broyden mixing:
rms(total) = 0.18680E+02 rms(broyden)= 0.18680E+02
rms(prec ) = 0.18747E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8442
1.3916 0.5533 0.7161 0.7161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -855.60635656
-Hartree energ DENC = -1734.64030069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -291.86106972
PAW double counting = 1975746.27555882 -1975190.66096771
entropy T*S EENTRO = -0.00183892
eigenvalues EBANDS = -709.09636036
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 744.49645255 eV
energy without entropy = 744.49829147 energy(sigma->0) = 744.49706553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1167
total energy-change (2. order) :-0.1665388E+02 (-0.2513119E+02)
number of electron 135.9999992 magnetization
augmentation part -7.2189642 magnetization
Broyden mixing:
rms(total) = 0.13101E+02 rms(broyden)= 0.13100E+02
rms(prec ) = 0.13490E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8076
1.5823 0.8126 0.8126 0.6205 0.2099
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -855.60635656
-Hartree energ DENC = -1806.53362959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -289.67808037
PAW double counting = 2125455.28427938 -2124900.19317523
entropy T*S EENTRO = 0.02057517
eigenvalues EBANDS = -655.53882481
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 727.84257568 eV
energy without entropy = 727.82200051 energy(sigma->0) = 727.83571729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1068
total energy-change (2. order) :-0.2516780E+01 (-0.6946757E+01)
number of electron 135.9999998 magnetization
augmentation part -8.4882395 magnetization
Broyden mixing:
rms(total) = 0.74940E+01 rms(broyden)= 0.74936E+01
rms(prec ) = 0.80724E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7681
1.7132 0.8342 0.8342 0.6959 0.2654 0.2654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -855.60635656
-Hartree energ DENC = -1814.12464968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -288.70772708
PAW double counting = 2234371.61922872 -2233816.90744065
entropy T*S EENTRO = -0.04220659
eigenvalues EBANDS = -650.99284053
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 725.32579531 eV
energy without entropy = 725.36800191 energy(sigma->0) = 725.33986418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1122
total energy-change (2. order) : 0.9013920E+00 (-0.3225959E+01)
number of electron 135.9999990 magnetization
augmentation part -7.3312309 magnetization
Broyden mixing:
rms(total) = 0.76374E+01 rms(broyden)= 0.76370E+01
rms(prec ) = 0.82096E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7508
1.5168 1.0005 1.0005 0.8948 0.3192 0.3192 0.2046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -855.60635656
-Hartree energ DENC = -1790.09597213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -289.95803848
PAW double counting = 2249492.45316315 -2248937.68117041
entropy T*S EENTRO = 0.01207833
eigenvalues EBANDS = -672.98430423
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 726.22718736 eV
energy without entropy = 726.21510903 energy(sigma->0) = 726.22316125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1149
total energy-change (2. order) : 0.1041731E+02 (-0.2937270E+01)
number of electron 135.9999991 magnetization
augmentation part -7.4151076 magnetization
Broyden mixing:
rms(total) = 0.73005E+01 rms(broyden)= 0.73005E+01
rms(prec ) = 0.76216E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8173
1.6989 1.3209 1.3209 0.5531 0.5531 0.5548 0.3000 0.2370
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -855.60635656
-Hartree energ DENC = -1791.79113637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -289.11109747
PAW double counting = 2241633.53614369 -2241079.22823829
entropy T*S EENTRO = -0.00091004
eigenvalues EBANDS = -661.24169926
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 736.64449339 eV
energy without entropy = 736.64540344 energy(sigma->0) = 736.64479674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1122
total energy-change (2. order) :-0.2511947E+02 (-0.1988531E+02)
number of electron 135.9999995 magnetization
augmentation part -8.5158825 magnetization
Broyden mixing:
rms(total) = 0.88292E+01 rms(broyden)= 0.88288E+01
rms(prec ) = 0.93716E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8416
1.8247 1.8247 1.3765 0.6540 0.6540 0.4731 0.2727 0.2727 0.2220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -855.60635656
-Hartree energ DENC = -1837.82825191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -286.87196788
PAW double counting = 2343500.27851382 -2342946.67404263
entropy T*S EENTRO = 0.01496883
eigenvalues EBANDS = -641.87562909
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 711.52502228 eV
energy without entropy = 711.51005345 energy(sigma->0) = 711.52003267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1158
total energy-change (2. order) :-0.5783226E+01 (-0.4833170E+01)
number of electron 135.9999996 magnetization
augmentation part -8.5706231 magnetization
Broyden mixing:
rms(total) = 0.10828E+02 rms(broyden)= 0.10828E+02
rms(prec ) = 0.11156E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8219
2.1565 1.5389 1.4859 0.7365 0.7365 0.4568 0.3156 0.3156 0.2507 0.2255
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -855.60635656
-Hartree energ DENC = -1844.19120804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -285.98275752
PAW double counting = 2525034.07450065 -2524481.04072724
entropy T*S EENTRO = 0.02649926
eigenvalues EBANDS = -641.62594227
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 705.74179598 eV
energy without entropy = 705.71529672 energy(sigma->0) = 705.73296289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1095
total energy-change (2. order) : 0.5304446E+01 (-0.1034592E+01)
number of electron 135.9999997 magnetization
augmentation part -8.5791656 magnetization
Broyden mixing:
rms(total) = 0.10651E+02 rms(broyden)= 0.10651E+02
rms(prec ) = 0.10919E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8190
2.5037 1.4222 1.4222 0.7876 0.7876 0.4211 0.4211 0.4477 0.2864 0.2864
0.2228
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -855.60635656
-Hartree energ DENC = -1842.70660177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -285.95125586
PAW double counting = 2631283.50422660 -2630730.56315111
entropy T*S EENTRO = 0.03929294
eigenvalues EBANDS = -637.75769962
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 711.04624233 eV
energy without entropy = 711.00694939 energy(sigma->0) = 711.03314469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1113
total energy-change (2. order) : 0.7930763E+01 (-0.3669587E+00)
number of electron 135.9999998 magnetization
augmentation part -8.5858181 magnetization
Broyden mixing:
rms(total) = 0.91574E+01 rms(broyden)= 0.91574E+01
rms(prec ) = 0.94439E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7755
2.4553 1.4458 1.4458 0.8053 0.8053 0.4581 0.4581 0.4497 0.2715 0.2715
0.2373 0.2025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -855.60635656
-Hartree energ DENC = -1832.27927682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -286.46641326
PAW double counting = 2684760.81177301 -2684207.76525752
entropy T*S EENTRO = 0.03611674
eigenvalues EBANDS = -639.84136836
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 718.97700492 eV
energy without entropy = 718.94088819 energy(sigma->0) = 718.96496601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------