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 2023.05.13 23:18:51
running on 6 total cores
distrk: each k-point on 6 cores, 1 groups
distr: one band on NCORE= 1 cores, 6 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 = 240
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 = 1.41 0.73 0.32
NPAR = 6
POTCAR: PAW_PBE Sn_d 06Sep2000
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| For optimal performance we recommend to set |
| NCORE = 2 up to number-of-cores-per-socket |
| NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). |
| This setting can greatly improve the performance of VASP for DFT. |
| The default, NCORE=1 might be grossly inefficient on modern |
| multi-core architectures or massively parallel machines. Do your |
| own testing! More info at https://www.vasp.at/wiki/index.php/NCORE |
| Unfortunately you need to use the default for GW and RPA |
| calculations (for HF NCORE is supported but not extensively tested |
| yet). |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Sn_d 06Sep2000
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= 2 read in
real space projection operators read in
non local Contribution for L= 2 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= 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 = 6
number of lm-projection operators is LMMAX = 18
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 = 15.12
optimisation between [QCUT,QGAM] = [ 10.13, 20.41] = [ 28.73,116.64] 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)
2 7 10.129 5.880 0.15E-03 0.14E-04 0.57E-07
2 7 10.129 7.804 0.33E-03 0.17E-03 0.10E-06
0 8 10.129 20.557 0.11E-03 0.15E-03 0.82E-07
0 8 10.129 9.400 0.14E-03 0.19E-03 0.10E-06
1 8 10.129 94.178 0.28E-03 0.18E-03 0.13E-06
1 8 10.129 56.401 0.27E-03 0.17E-03 0.13E-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 Sn_d 06Sep2000 :
energy of atom 1 EATOM=-1893.1092
kinetic energy error for atom= 0.0047 (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 0.072 0.084 0.147- 17 1.92 9 2.42
2 0.899 0.031 0.353- 14 2.17 17 2.37
3 0.419 0.423 0.926- 6 0.68 8 1.61 20 2.41 12 2.52 7 2.54 7 2.56 5 2.65
4 0.654 0.725 0.713- 22 1.35 11 1.77 18 2.44 5 2.88
5 0.046 0.543 0.823- 8 1.49 20 1.76 10 2.39 12 2.54 3 2.65 4 2.88 6 2.89
6 0.339 0.376 0.954- 3 0.68 21 1.88 7 2.13 8 2.14 16 2.25 20 2.31 5 2.89
7 0.920 0.526 0.970- 20 1.22 6 2.13 3 2.54 3 2.56
8 0.345 0.562 0.848- 5 1.49 3 1.61 6 2.14
9 0.247 0.608 0.131- 1 2.42
10 0.012 0.077 0.872- 16 1.55 12 1.60 5 2.39
11 0.885 0.496 0.666- 18 1.56 4 1.77
12 0.327 0.988 0.850- 10 1.60 3 2.52 5 2.54
13 0.642 0.596 0.480-
14 0.031 0.469 0.349- 2 2.17
15 0.592 0.046 0.531-
16 0.145 0.945 0.941- 10 1.55 20 1.74 6 2.25
17 0.874 0.207 0.233- 1 1.92 2 2.37
18 0.787 0.597 0.589- 11 1.56 4 2.44
19 0.233 0.499 0.244-
20 0.965 0.646 0.913- 7 1.22 16 1.74 5 1.76 6 2.31 3 2.41
21 0.165 0.228 0.038- 6 1.88
22 0.500 0.751 0.774- 4 1.35
-----------------------------------------------------------------------------
| |
| 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 tetragonal cell.
ALAT = 4.7372700000
C/A-ratio = 3.8783434341
Lattice vectors:
A1 = ( 4.7372700000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 4.7372700000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 18.3727600000)
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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 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 : 412.3165
direct lattice vectors reciprocal lattice vectors
4.737270000 0.000000000 0.000000000 0.211092042 0.000000000 0.000000000
0.000000000 4.737270000 0.000000000 0.000000000 0.211092042 0.000000000
0.000000000 0.000000000 18.372760000 0.000000000 0.000000000 0.054428404
length of vectors
4.737270000 4.737270000 18.372760000 0.211092042 0.211092042 0.054428404
position of ions in fractional coordinates (direct lattice)
0.071872870 0.083668080 0.147443020
0.898978410 0.031417120 0.353371300
0.418578370 0.423452980 0.925845800
0.653996100 0.724645650 0.712697420
0.046255400 0.543331020 0.823002630
0.338829230 0.375940930 0.953973110
0.920018960 0.526053270 0.970114660
0.344720670 0.561930560 0.848103370
0.247167620 0.607536910 0.130843830
0.012286060 0.076670210 0.871648320
0.885485480 0.495952640 0.665687050
0.327296860 0.987755440 0.850455660
0.642331510 0.596491400 0.480069520
0.030711060 0.468829990 0.348814100
0.592342840 0.045674620 0.530821420
0.144838070 0.945350390 0.940662920
0.873622830 0.207312000 0.233057930
0.786953850 0.596705440 0.588852860
0.232581130 0.498794870 0.244375230
0.964565170 0.645540640 0.912650500
0.164697090 0.228035770 0.037927100
0.500319130 0.750683820 0.774339050
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.070364014 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.070364014 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.054428404 0.000000000 0.000000000 1.000000000
Length of vectors
0.070364014 0.070364014 0.054428404
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 0.000000 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.070364 0.000000 0.000000 2.000000
0.000000 0.070364 0.000000 2.000000
0.070364 0.070364 0.000000 2.000000
-0.070364 0.070364 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 102
number of dos NEDOS = 301 number of ions NIONS = 22
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 51840
max r-space proj IRMAX = 1435 max aug-charges IRDMAX= 5814
dimension x,y,z NGX = 24 NGY = 24 NGZ = 90
dimension x,y,z NGXF= 48 NGYF= 48 NGZF= 180
support grid NGXF= 48 NGYF= 48 NGZF= 180
ions per type = 6 14 2
NGX,Y,Z is equivalent to a cutoff of 8.42, 8.42, 8.14 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.84, 16.84, 16.29 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. 7.73 7.73 29.96*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 240; 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= -0.513E-27a.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 = 118.71 16.00 1.00
Ionic Valenz
ZVAL = 14.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.41 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 170.0000 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 = 0.25E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 18.74 126.47
Fermi-wavevector in a.u.,A,eV,Ry = 1.218468 2.302571 20.200095 1.484665
Thomas-Fermi vector in A = 2.353754
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 17
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 : 412.32
direct lattice vectors reciprocal lattice vectors
4.737270000 0.000000000 0.000000000 0.211092042 0.000000000 0.000000000
0.000000000 4.737270000 0.000000000 0.000000000 0.211092042 0.000000000
0.000000000 0.000000000 18.372760000 0.000000000 0.000000000 0.054428404
length of vectors
4.737270000 4.737270000 18.372760000 0.211092042 0.211092042 0.054428404
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.07036401 0.00000000 0.00000000 0.222
0.00000000 0.07036401 0.00000000 0.222
0.07036401 0.07036401 0.00000000 0.222
-0.07036401 0.07036401 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 0.00000000 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.07187287 0.08366808 0.14744302
0.89897841 0.03141712 0.35337130
0.41857837 0.42345298 0.92584580
0.65399610 0.72464565 0.71269742
0.04625540 0.54333102 0.82300263
0.33882923 0.37594093 0.95397311
0.92001896 0.52605327 0.97011466
0.34472067 0.56193056 0.84810337
0.24716762 0.60753691 0.13084383
0.01228606 0.07667021 0.87164832
0.88548548 0.49595264 0.66568705
0.32729686 0.98775544 0.85045566
0.64233151 0.59649140 0.48006952
0.03071106 0.46882999 0.34881410
0.59234284 0.04567462 0.53082142
0.14483807 0.94535039 0.94066292
0.87362283 0.20731200 0.23305793
0.78695385 0.59670544 0.58885286
0.23258113 0.49879487 0.24437523
0.96456517 0.64554064 0.91265050
0.16469709 0.22803577 0.03792710
0.50031913 0.75068382 0.77433905
position of ions in cartesian coordinates (Angst):
0.34048119 0.39635829 2.70893522
4.25870345 0.14883138 6.49240609
1.98291875 2.00601110 17.01034268
3.09815610 3.43284210 13.09421865
0.21912432 2.57390574 15.12082980
1.60512555 1.78093369 17.52711900
4.35837822 2.49205637 17.82368382
1.63303489 2.66201678 15.58199967
1.17089975 2.87806638 2.40396229
0.05820238 0.36320749 16.01458539
4.19478380 2.34946156 12.23050840
1.55049360 4.67926421 15.62521773
3.04289779 2.82574081 8.82020207
0.14548658 2.22097425 6.40867774
2.80608797 0.21637301 9.75265455
0.68613704 4.47838004 17.28257407
4.13858722 0.98209292 4.28191741
3.72801286 2.82675478 10.81885227
1.10179961 2.36292597 4.48984745
4.56940564 3.05810031 16.76790860
0.78021458 1.08026701 0.69682551
2.37014680 3.55619194 14.22674552
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 7491
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 7480
k-point 3 : 0.0000 0.3333 0.0000 plane waves: 7480
k-point 4 : 0.3333 0.3333 0.0000 plane waves: 7485
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 7485
maximum and minimum number of plane-waves per node : 7491 7480
maximum number of plane-waves: 7491
maximum index in each direction:
IXMAX= 8 IYMAX= 7 IZMAX= 29
IXMIN= -8 IYMIN= -8 IZMIN= -29
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 36 to avoid them
WARNING: aliasing errors must be expected set NGY to 32 to avoid them
WARNING: aliasing errors must be expected set NGZ to 120 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 53159. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3215. kBytes
fftplans : 2549. kBytes
grid : 6543. kBytes
one-center: 342. kBytes
wavefun : 10510. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 15 NGY = 15 NGZ = 59
(NGX = 48 NGY = 48 NGZ =180)
gives a total of 13275 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 170.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1352
Maximum index for augmentation-charges 933 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.238
Maximum number of real-space cells 4x 4x 1
Maximum number of reciprocal cells 2x 2x 6
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1446
total energy-change (2. order) : 0.3256363E+04 (-0.7215465E+04)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 1581.96279666
-Hartree energ DENC = -16492.09713565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 749.50079280
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.01777593
eigenvalues EBANDS = -103.24070976
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3256.36306541 eV
energy without entropy = 3256.38084134 energy(sigma->0) = 3256.36899072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) :-0.2174415E+04 (-0.2087469E+04)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 1581.96279666
-Hartree energ DENC = -16492.09713565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 749.50079280
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.00392418
eigenvalues EBANDS = -2277.66986927
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1081.94775765 eV
energy without entropy = 1081.95168183 energy(sigma->0) = 1081.94906571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1068
total energy-change (2. order) :-0.4947715E+03 (-0.4782136E+03)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 1581.96279666
-Hartree energ DENC = -16492.09713565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 749.50079280
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.02673126
eigenvalues EBANDS = -2772.47201761
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 587.17626474 eV
energy without entropy = 587.14953348 energy(sigma->0) = 587.16735432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1296
total energy-change (2. order) :-0.8000406E+02 (-0.7417946E+02)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 1581.96279666
-Hartree energ DENC = -16492.09713565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 749.50079280
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.00123591
eigenvalues EBANDS = -2852.44811211
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 507.17220307 eV
energy without entropy = 507.17343899 energy(sigma->0) = 507.17261504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1356
total energy-change (2. order) :-0.2198645E+02 (-0.1974846E+02)
number of electron 170.0000110 magnetization
augmentation part 56.9313041 magnetization
Broyden mixing:
rms(total) = 0.39951E+02 rms(broyden)= 0.39951E+02
rms(prec ) = 0.40042E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 1581.96279666
-Hartree energ DENC = -16492.09713565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 749.50079280
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.00538921
eigenvalues EBANDS = -2874.43040394
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 485.18575794 eV
energy without entropy = 485.19114715 energy(sigma->0) = 485.18755435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1476
total energy-change (2. order) :-0.3691634E+02 (-0.3283760E+02)
number of electron 170.0000119 magnetization
augmentation part 52.9104852 magnetization
Broyden mixing:
rms(total) = 0.33257E+02 rms(broyden)= 0.33257E+02
rms(prec ) = 0.33909E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 3.3178
3.3178
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 1581.96279666
-Hartree energ DENC = -16422.44580871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 762.03934296
PAW double counting = 156604.09086377 -156866.39918872
entropy T*S EENTRO = -0.00931548
eigenvalues EBANDS = -2979.80976614
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 448.26942144 eV
energy without entropy = 448.27873692 energy(sigma->0) = 448.27252660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.9706034E+03 (-0.7528036E+03)
number of electron 170.0000152 magnetization
augmentation part 52.2496282 magnetization
Broyden mixing:
rms(total) = 0.11929E+02 rms(broyden)= 0.11925E+02
rms(prec ) = 0.25487E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5968
2.6879 0.5057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 1581.96279666
-Hartree energ DENC = -17405.33106284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 746.88205278
PAW double counting = 821531.77346099 -821855.07506983
entropy T*S EENTRO = -0.00449192
eigenvalues EBANDS = -2891.38213572
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -522.33395277 eV
energy without entropy = -522.32946086 energy(sigma->0) = -522.33245547
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1404
total energy-change (2. order) : 0.1044398E+04 (-0.4458941E+03)
number of electron 170.0000109 magnetization
augmentation part 56.3186503 magnetization
Broyden mixing:
rms(total) = 0.91878E+01 rms(broyden)= 0.91853E+01
rms(prec ) = 0.11099E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3964
3.1993 0.4949 0.4949
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 1581.96279666
-Hartree energ DENC = -16038.52412562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 730.92846358
PAW double counting = 1309440.30521452 -1309783.67753420
entropy T*S EENTRO = 0.00996823
eigenvalues EBANDS = -3177.78112764
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 522.06415263 eV
energy without entropy = 522.05418440 energy(sigma->0) = 522.06082989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1398
total energy-change (2. order) :-0.1333406E+03 (-0.2661109E+03)
number of electron 169.9999989 magnetization
augmentation part 57.5824922 magnetization
Broyden mixing:
rms(total) = 0.96219E+01 rms(broyden)= 0.96197E+01
rms(prec ) = 0.10803E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0853
2.8605 0.4153 0.5327 0.5327
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 1581.96279666
-Hartree energ DENC = -16135.19745499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 736.82926723
PAW double counting = 1377800.24378786 -1378141.04787405
entropy T*S EENTRO = 0.00574286
eigenvalues EBANDS = -3222.91317472
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 388.72358796 eV
energy without entropy = 388.71784509 energy(sigma->0) = 388.72167367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1278
total energy-change (2. order) : 0.1682073E+02 (-0.5830276E+02)
number of electron 170.0000110 magnetization
augmentation part 58.5691598 magnetization
Broyden mixing:
rms(total) = 0.10848E+02 rms(broyden)= 0.10846E+02
rms(prec ) = 0.11578E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8922
2.5666 0.5879 0.5879 0.4124 0.3064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 1581.96279666
-Hartree energ DENC = -16280.30321329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 742.47630117
PAW double counting = 1259481.29047358 -1259811.90482686
entropy T*S EENTRO = -0.03427687
eigenvalues EBANDS = -3076.78343201
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 405.54431947 eV
energy without entropy = 405.57859634 energy(sigma->0) = 405.55574509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1614
total energy-change (2. order) : 0.4140592E+02 (-0.1253436E+02)
number of electron 170.0000089 magnetization
augmentation part 57.1914892 magnetization
Broyden mixing:
rms(total) = 0.60264E+01 rms(broyden)= 0.60204E+01
rms(prec ) = 0.68993E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8376
2.6322 0.6642 0.6642 0.4149 0.4149 0.2350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 1581.96279666
-Hartree energ DENC = -16396.22126979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.50473229
PAW double counting = 1113205.46251265 -1113524.67450548
entropy T*S EENTRO = -0.02137109
eigenvalues EBANDS = -2936.90314898
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 446.95024334 eV
energy without entropy = 446.97161443 energy(sigma->0) = 446.95736704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1386
total energy-change (2. order) : 0.2248123E+02 (-0.3372380E+01)
number of electron 170.0000118 magnetization
augmentation part 56.3294946 magnetization
Broyden mixing:
rms(total) = 0.39726E+01 rms(broyden)= 0.39716E+01
rms(prec ) = 0.49254E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7300
2.6200 0.6585 0.6585 0.4222 0.4222 0.2398 0.0886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 1581.96279666
-Hartree energ DENC = -16459.88180015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 753.13655580
PAW double counting = 1081490.09439069 -1081805.14642379
entropy T*S EENTRO = -0.02365943
eigenvalues EBANDS = -2859.55088771
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 469.43146915 eV
energy without entropy = 469.45512859 energy(sigma->0) = 469.43935563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1266
total energy-change (2. order) :-0.4226201E+01 (-0.7267656E+00)
number of electron 170.0000126 magnetization
augmentation part 56.2096995 magnetization
Broyden mixing:
rms(total) = 0.39802E+01 rms(broyden)= 0.39798E+01
rms(prec ) = 0.49562E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6946
2.6126 0.6642 0.6642 0.3865 0.3865 0.3094 0.3094 0.2238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 1581.96279666
-Hartree energ DENC = -16452.39445944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 752.72731855
PAW double counting = 1079319.29919846 -1079634.54844729
entropy T*S EENTRO = -0.00187452
eigenvalues EBANDS = -2870.67976132
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 465.20526820 eV
energy without entropy = 465.20714272 energy(sigma->0) = 465.20589304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1470
total energy-change (2. order) : 0.1041184E+02 (-0.4601041E+00)
number of electron 170.0000119 magnetization
augmentation part 55.9337562 magnetization
Broyden mixing:
rms(total) = 0.40200E+01 rms(broyden)= 0.40193E+01
rms(prec ) = 0.49253E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6974
2.6446 0.7053 0.7053 0.5100 0.5100 0.4257 0.4257 0.2400 0.1104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 1581.96279666
-Hartree energ DENC = -16472.30639474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 754.37079439
PAW double counting = 1066327.87117074 -1066641.39148087
entropy T*S EENTRO = 0.01978504
eigenvalues EBANDS = -2843.75005515
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 475.61711316 eV
energy without entropy = 475.59732812 energy(sigma->0) = 475.61051815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1482
total energy-change (2. order) : 0.6979494E+01 (-0.2396054E+00)
number of electron 170.0000133 magnetization
augmentation part 55.7781733 magnetization
Broyden mixing:
rms(total) = 0.37749E+01 rms(broyden)= 0.37747E+01
rms(prec ) = 0.46277E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7506
2.6675 0.9663 0.9663 0.6416 0.6416 0.4338 0.4338 0.3824 0.2355 0.1375
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 1581.96279666
-Hartree energ DENC = -16480.94415892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 755.22095522
PAW double counting = 1070057.88435026 -1070370.63609230
entropy T*S EENTRO = -0.01861159
eigenvalues EBANDS = -2829.71312941
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 482.59660701 eV
energy without entropy = 482.61521860 energy(sigma->0) = 482.60281087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1338
total energy-change (2. order) : 0.1282508E+02 (-0.7362429E+00)
number of electron 170.0000105 magnetization
augmentation part 55.7942989 magnetization
Broyden mixing:
rms(total) = 0.33430E+01 rms(broyden)= 0.33415E+01
rms(prec ) = 0.44038E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7522
2.6725 1.1332 1.1332 0.6626 0.6626 0.4318 0.4318 0.3902 0.3902 0.2314
0.1347
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 1581.96279666
-Hartree energ DENC = -16490.79381163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 756.31658196
PAW double counting = 1083122.72133328 -1083434.57744879
entropy T*S EENTRO = -0.03754433
eigenvalues EBANDS = -2809.01071773
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 495.42168651 eV
energy without entropy = 495.45923084 energy(sigma->0) = 495.43420129
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1398
total energy-change (2. order) : 0.1203598E+02 (-0.2582435E+01)
number of electron 170.0000150 magnetization
augmentation part 54.7466470 magnetization
Broyden mixing:
rms(total) = 0.43934E+01 rms(broyden)= 0.43894E+01
rms(prec ) = 0.49072E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7019
2.6683 1.1422 1.1422 0.6505 0.6505 0.4224 0.4224 0.4081 0.4081 0.2367
0.1359 0.1359
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 1581.96279666
-Hartree energ DENC = -16506.83056626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 759.27418066
PAW double counting = 1068341.38368237 -1068650.33206586
entropy T*S EENTRO = 0.01641224
eigenvalues EBANDS = -2786.85727274
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 507.45766414 eV
energy without entropy = 507.44125191 energy(sigma->0) = 507.45219340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1284
total energy-change (2. order) : 0.1676547E+01 (-0.1105336E+01)
number of electron 170.0000132 magnetization
augmentation part 54.9024522 magnetization
Broyden mixing:
rms(total) = 0.29407E+01 rms(broyden)= 0.29375E+01
rms(prec ) = 0.31569E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6788
2.6550 1.1889 1.1889 0.6560 0.6560 0.4524 0.4524 0.4336 0.4336 0.2362
0.1343 0.1684 0.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 1581.96279666
-Hartree energ DENC = -16509.05888188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 758.92856558
PAW double counting = 1083443.93327713 -1083753.39417557
entropy T*S EENTRO = -0.04361065
eigenvalues EBANDS = -2782.03425708
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 509.13421127 eV
energy without entropy = 509.17782192 energy(sigma->0) = 509.14874815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------