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 23:24:48
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 0.890 0.576 0.640- 10 2.02 3 2.19 9 2.38 3 2.87 5 3.32
2 0.682 0.108 0.796- 11 0.92 18 1.30 5 1.96 20 2.19 19 2.30 14 2.34 7 2.42 6 3.26
3 0.315 0.755 0.652- 5 2.11 15 2.19 1 2.19 12 2.30 10 2.37 1 2.87
4 0.878 0.807 0.399- 17 1.56 8 1.88
5 0.430 0.807 0.762- 18 1.65 2 1.96 3 2.11 20 2.47 1 3.32
6 0.064 0.067 0.944- 14 1.15 13 1.75 20 2.04 19 2.05 2 3.26
7 0.919 0.679 0.833- 20 1.04 18 1.53 14 1.74 2 2.42
8 0.166 0.719 0.333- 17 1.28 4 1.88
9 0.659 0.595 0.525- 21 1.03 1 2.38
10 0.748 0.968 0.618- 15 0.93 1 2.02 3 2.37
11 0.743 0.285 0.809- 2 0.92
12 0.410 0.341 0.592- 3 2.30
13 0.201 0.409 0.952- 6 1.75
14 0.971 0.961 0.893- 20 1.00 6 1.15 7 1.74 2 2.34
15 0.604 0.002 0.584- 10 0.93 3 2.19
16 0.304 0.530 0.067-
17 0.195 0.719 0.402- 8 1.28 4 1.56
18 0.769 0.859 0.776- 2 1.30 7 1.53 5 1.65
19 0.475 0.080 0.909- 6 2.05 2 2.30
20 0.025 0.865 0.846- 14 1.00 7 1.04 6 2.04 2 2.19 5 2.47
21 0.778 0.414 0.518- 9 1.03
22 0.237 0.906 0.492-
-----------------------------------------------------------------------------
| |
| 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)
0.890475390 0.575722700 0.639908540
0.682025080 0.107877790 0.796487320
0.314618120 0.754855930 0.652097040
0.877720050 0.806889240 0.399374270
0.429514140 0.806767340 0.762455910
0.063657430 0.067311500 0.943650310
0.918652920 0.679292920 0.833269950
0.166274660 0.719469210 0.333023420
0.659257610 0.594915080 0.525034350
0.747906550 0.968487580 0.617834240
0.742764420 0.284720490 0.809365940
0.409895070 0.340844140 0.591875260
0.201337540 0.408674470 0.951689910
0.970988030 0.961315630 0.892796990
0.603639340 0.002295640 0.584444250
0.303891260 0.530126460 0.067076340
0.194983930 0.719158890 0.402233900
0.768917850 0.859354690 0.776307110
0.474862970 0.079959590 0.909192020
0.025216950 0.864817710 0.846403640
0.778055060 0.413776560 0.518236190
0.236506330 0.906487660 0.492295360
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)
0.89047539 0.57572270 0.63990854
0.68202508 0.10787779 0.79648732
0.31461812 0.75485593 0.65209704
0.87772005 0.80688924 0.39937427
0.42951414 0.80676734 0.76245591
0.06365743 0.06731150 0.94365031
0.91865292 0.67929292 0.83326995
0.16627466 0.71946921 0.33302342
0.65925761 0.59491508 0.52503435
0.74790655 0.96848758 0.61783424
0.74276442 0.28472049 0.80936594
0.40989507 0.34084414 0.59187526
0.20133754 0.40867447 0.95168991
0.97098803 0.96131563 0.89279699
0.60363934 0.00229564 0.58444425
0.30389126 0.53012646 0.06707634
0.19498393 0.71915889 0.40223390
0.76891785 0.85935469 0.77630711
0.47486297 0.07995959 0.90919202
0.02521695 0.86481771 0.84640364
0.77805506 0.41377656 0.51823619
0.23650633 0.90648766 0.49229536
position of ions in cartesian coordinates (Angst):
4.21842235 2.72735388 11.75688603
3.23093695 0.51104622 14.63367037
1.49043098 3.57595635 11.98082241
4.15799686 3.82245219 7.33760761
2.03472445 3.82187472 14.00841945
0.30156243 0.31887275 17.33746067
4.35190692 3.21799397 15.30946881
0.78768796 3.40831990 6.11855937
3.12308130 2.81827336 9.64633010
3.54303526 4.58798716 11.35132021
3.51867560 1.34879784 14.87028617
1.94178362 1.61467072 10.87438210
0.95379029 1.93600131 17.48517031
4.59983246 4.55401169 16.40314483
2.85960254 0.01087507 10.73785394
1.43961495 2.51135218 1.23237750
0.92369152 3.40684983 7.39014691
3.64257146 4.07099519 14.26290422
2.24955410 0.37879017 16.70436678
0.11945950 4.09687499 15.55077094
3.68585689 1.96017128 9.52142914
1.12039434 4.29427680 9.04482450
--------------------------------------------------------------------------------------------------------
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 53166. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3222. 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 1360
Maximum index for augmentation-charges 936 (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 : 1200
total energy-change (2. order) : 0.2617038E+04 (-0.7269180E+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 = 13841.92286676
-Hartree energ DENC = -29590.12972935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 760.10576386
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.02375221
eigenvalues EBANDS = 84.90764620
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2617.03789255 eV
energy without entropy = 2617.06164476 energy(sigma->0) = 2617.04580995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1188
total energy-change (2. order) :-0.2071286E+04 (-0.1986186E+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 = 13841.92286676
-Hartree energ DENC = -29590.12972935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 760.10576386
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.00246257
eigenvalues EBANDS = -1986.39915173
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 545.75238426 eV
energy without entropy = 545.75484683 energy(sigma->0) = 545.75320512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1140
total energy-change (2. order) :-0.4551626E+03 (-0.4390418E+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 = 13841.92286676
-Hartree energ DENC = -29590.12972935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 760.10576386
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.00259806
eigenvalues EBANDS = -2441.56161835
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 90.58978215 eV
energy without entropy = 90.59238021 energy(sigma->0) = 90.59064817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1224
total energy-change (2. order) :-0.4034234E+02 (-0.3919307E+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 = 13841.92286676
-Hartree energ DENC = -29590.12972935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 760.10576386
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.02751183
eigenvalues EBANDS = -2481.93406377
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 50.24744662 eV
energy without entropy = 50.21993480 energy(sigma->0) = 50.23827601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1254
total energy-change (2. order) :-0.1623416E+01 (-0.1616046E+01)
number of electron 169.9999794 magnetization
augmentation part 54.8286405 magnetization
Broyden mixing:
rms(total) = 0.30611E+02 rms(broyden)= 0.30609E+02
rms(prec ) = 0.30697E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 13841.92286676
-Hartree energ DENC = -29590.12972935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 760.10576386
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.03274360
eigenvalues EBANDS = -2483.56271112
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 48.62403104 eV
energy without entropy = 48.59128744 energy(sigma->0) = 48.61311651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.7778740E+00 (-0.1781412E+02)
number of electron 169.9999894 magnetization
augmentation part 51.3182568 magnetization
Broyden mixing:
rms(total) = 0.18799E+02 rms(broyden)= 0.18798E+02
rms(prec ) = 0.19440E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1270
2.1270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 13841.92286676
-Hartree energ DENC = -29705.16715552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 775.03350424
PAW double counting = 73467.64877832 -73762.39822436
entropy T*S EENTRO = 0.00970787
eigenvalues EBANDS = -2338.04381735
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 47.84615706 eV
energy without entropy = 47.83644919 energy(sigma->0) = 47.84292110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1854
total energy-change (2. order) :-0.5117338E+03 (-0.4223051E+03)
number of electron 169.9999869 magnetization
augmentation part 50.6230191 magnetization
Broyden mixing:
rms(total) = 0.10339E+02 rms(broyden)= 0.10334E+02
rms(prec ) = 0.20541E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2245
1.9615 0.4875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 13841.92286676
-Hartree energ DENC = -30277.43102572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 769.03692975
PAW double counting = 233017.50620273 -233394.81659774
entropy T*S EENTRO = -0.00036980
eigenvalues EBANDS = -2188.94613504
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -463.88763198 eV
energy without entropy = -463.88726217 energy(sigma->0) = -463.88750871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) : 0.5357141E+03 (-0.3865071E+03)
number of electron 169.9999807 magnetization
augmentation part 52.9108314 magnetization
Broyden mixing:
rms(total) = 0.19836E+02 rms(broyden)= 0.19834E+02
rms(prec ) = 0.20227E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7556
1.2328 0.5170 0.5170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 13841.92286676
-Hartree energ DENC = -29726.87028172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 760.34788581
PAW double counting = 254240.56940448 -254621.42983751
entropy T*S EENTRO = 0.00350829
eigenvalues EBANDS = -2191.55754332
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 71.82649988 eV
energy without entropy = 71.82299159 energy(sigma->0) = 71.82533045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1326
total energy-change (2. order) : 0.1018500E+02 (-0.8299162E+02)
number of electron 169.9999871 magnetization
augmentation part 53.5750642 magnetization
Broyden mixing:
rms(total) = 0.33929E+01 rms(broyden)= 0.33864E+01
rms(prec ) = 0.39816E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7470
1.6478 0.5101 0.5101 0.3200
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 13841.92286676
-Hartree energ DENC = -29576.63718016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 764.70527833
PAW double counting = 170530.94769364 -170888.67256649
entropy T*S EENTRO = -0.02911603
eigenvalues EBANDS = -2359.06597782
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 82.01149532 eV
energy without entropy = 82.04061134 energy(sigma->0) = 82.02120066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) : 0.1832587E+01 (-0.1401031E+02)
number of electron 169.9999814 magnetization
augmentation part 53.0446906 magnetization
Broyden mixing:
rms(total) = 0.57003E+01 rms(broyden)= 0.56985E+01
rms(prec ) = 0.60001E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7543
2.0295 0.5226 0.5226 0.3482 0.3482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 13841.92286676
-Hartree energ DENC = -29669.19612388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 767.19970946
PAW double counting = 189949.72196024 -190315.11996459
entropy T*S EENTRO = -0.00810214
eigenvalues EBANDS = -2259.51676024
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 83.84408270 eV
energy without entropy = 83.85218484 energy(sigma->0) = 83.84678341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1548
total energy-change (2. order) : 0.6903101E+01 (-0.1257561E+01)
number of electron 169.9999834 magnetization
augmentation part 52.8077405 magnetization
Broyden mixing:
rms(total) = 0.35071E+01 rms(broyden)= 0.35069E+01
rms(prec ) = 0.38350E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7873
2.1520 0.6429 0.6429 0.4748 0.4748 0.3364
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 13841.92286676
-Hartree energ DENC = -29664.10462714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 769.01881709
PAW double counting = 228189.27335755 -228564.11882465
entropy T*S EENTRO = 0.02190166
eigenvalues EBANDS = -2250.10680425
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 90.74718410 eV
energy without entropy = 90.72528244 energy(sigma->0) = 90.73988355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1428
total energy-change (2. order) : 0.5283093E+01 (-0.5605603E+00)
number of electron 169.9999876 magnetization
augmentation part 52.3574579 magnetization
Broyden mixing:
rms(total) = 0.19637E+01 rms(broyden)= 0.19619E+01
rms(prec ) = 0.24191E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7961
2.0813 0.9929 0.6962 0.6962 0.4707 0.3177 0.3177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 13841.92286676
-Hartree energ DENC = -29655.59017077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 770.20847927
PAW double counting = 250597.88251859 -250974.78234644
entropy T*S EENTRO = 0.01166084
eigenvalues EBANDS = -2252.46322872
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 96.03027662 eV
energy without entropy = 96.01861579 energy(sigma->0) = 96.02638968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) :-0.1533715E+01 (-0.6147249E+00)
number of electron 169.9999899 magnetization
augmentation part 51.9084538 magnetization
Broyden mixing:
rms(total) = 0.28418E+01 rms(broyden)= 0.28375E+01
rms(prec ) = 0.38087E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7085
2.0853 0.9924 0.6932 0.6932 0.4020 0.3275 0.3275 0.1468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 13841.92286676
-Hartree energ DENC = -29636.39504890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 771.00638769
PAW double counting = 265850.89835508 -266227.46433746
entropy T*S EENTRO = 0.02379362
eigenvalues EBANDS = -2274.33595251
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 94.49656137 eV
energy without entropy = 94.47276775 energy(sigma->0) = 94.48863017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1404
total energy-change (2. order) : 0.4177367E+01 (-0.3792555E+01)
number of electron 169.9999843 magnetization
augmentation part 52.0973290 magnetization
Broyden mixing:
rms(total) = 0.12906E+01 rms(broyden)= 0.12853E+01
rms(prec ) = 0.14795E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7004
1.8041 1.4280 0.7166 0.7166 0.3936 0.3936 0.3425 0.3425 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 13841.92286676
-Hartree energ DENC = -29660.70149245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 770.79388729
PAW double counting = 261449.02783756 -261824.92622176
entropy T*S EENTRO = -0.03619200
eigenvalues EBANDS = -2246.24725458
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 98.67392791 eV
energy without entropy = 98.71011991 energy(sigma->0) = 98.68599191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------