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 23:44:43
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 0.457 0.406 0.893- 3 1.98 19 1.99 15 2.22 6 2.31 20 2.51 8 2.53
2 0.824 0.064 0.353- 9 1.79 10 2.16
3 0.775 0.237 0.838- 8 1.64 1 1.98 6 2.16 19 2.29 6 3.37
4 0.295 0.444 0.528- 21 1.81 12 1.90
5 0.060 0.523 0.215- 16 0.96 22 1.26 7 1.96 18 2.30
6 0.127 0.495 0.804- 8 0.81 3 2.16 15 2.22 14 2.24 1 2.31 17 2.41 3 3.37
7 0.135 0.391 0.116- 5 1.96
8 0.991 0.505 0.831- 6 0.81 3 1.64 1 2.53
9 0.619 0.013 0.272- 10 0.82 2 1.79
10 0.547 0.857 0.275- 9 0.82 2 2.16
11 0.450 0.610 0.086-
12 0.003 0.368 0.460- 4 1.90
13 0.079 0.867 0.694- 17 1.41
14 0.006 0.470 0.686- 6 2.24
15 0.188 0.791 0.896- 6 2.22 1 2.22
16 0.100 0.690 0.188- 5 0.96
17 0.221 0.069 0.736- 13 1.41 6 2.41
18 0.608 0.351 0.226- 22 1.21 5 2.30
19 0.819 0.492 0.944- 1 1.99 3 2.29
20 0.668 0.065 0.982- 1 2.51
21 0.336 0.416 0.431- 4 1.81
22 0.862 0.347 0.216- 18 1.21 5 1.26
-----------------------------------------------------------------------------
| |
| 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)
0.457460210 0.406428030 0.893374250
0.823523850 0.063595340 0.352582320
0.775474910 0.237288920 0.838456960
0.295225320 0.443889880 0.528120990
0.060356070 0.522981480 0.215413590
0.126566910 0.494608100 0.804041220
0.135406340 0.390853280 0.116174050
0.991345440 0.505483960 0.830905290
0.619200340 0.013132330 0.271806130
0.547416890 0.857205380 0.275308320
0.450228910 0.610098340 0.086226100
0.003010560 0.367559940 0.460018340
0.079335040 0.867091460 0.693675660
0.006171440 0.469827270 0.686090910
0.187835460 0.790642650 0.896140540
0.100124670 0.690310230 0.188237480
0.221157350 0.068634290 0.736441430
0.608390890 0.351396220 0.225806900
0.819438680 0.491708380 0.943674520
0.668002000 0.064862400 0.982368300
0.336006920 0.415528770 0.430634690
0.862096970 0.346540720 0.216210370
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)
0.45746021 0.40642803 0.89337425
0.82352385 0.06359534 0.35258232
0.77547491 0.23728892 0.83845696
0.29522532 0.44388988 0.52812099
0.06035607 0.52298148 0.21541359
0.12656691 0.49460810 0.80404122
0.13540634 0.39085328 0.11617405
0.99134544 0.50548396 0.83090529
0.61920034 0.01313233 0.27180613
0.54741689 0.85720538 0.27530832
0.45022891 0.61009834 0.08622610
0.00301056 0.36755994 0.46001834
0.07933504 0.86709146 0.69367566
0.00617144 0.46982727 0.68609091
0.18783546 0.79064265 0.89614054
0.10012467 0.69031023 0.18823748
0.22115735 0.06863429 0.73644143
0.60839089 0.35139622 0.22580690
0.81943868 0.49170838 0.94367452
0.66800200 0.06486240 0.98236830
0.33600692 0.41552877 0.43063469
0.86209697 0.34654072 0.21621037
position of ions in cartesian coordinates (Angst):
2.16711253 1.92535931 16.41375069
3.90125483 0.30126830 6.47791035
3.67363403 1.12410168 15.40476850
1.39856205 2.10282621 9.70304020
0.28592300 2.47750448 3.95774219
0.59958163 2.34309211 14.77245637
0.64145639 1.85157752 2.13443794
4.69627101 2.39461400 15.26602348
2.93331919 0.06221139 4.99382879
2.59326161 4.06081333 5.05817369
2.13285591 2.89020056 1.58421144
0.01426184 1.74123068 8.45180656
0.37583150 4.10764636 12.74473642
0.02923578 2.22569863 12.60538363
0.88982729 3.74548771 16.46457507
0.47431760 3.27018594 3.45844204
1.04768208 0.32513916 13.53046165
2.88211191 1.66465877 4.14869598
3.88190228 2.32935536 17.33790547
3.16450583 0.30727070 18.04881701
1.59175550 1.96847198 7.91194781
4.08398611 1.64165696 3.97238124
--------------------------------------------------------------------------------------------------------
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 53163. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3219. 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 1363
Maximum index for augmentation-charges 938 (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) : 0.2603175E+04 (-0.7278134E+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 = -4215.52407646
-Hartree energ DENC = -11523.30360240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 749.15247713
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.01327021
eigenvalues EBANDS = 72.60837610
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2603.17500145 eV
energy without entropy = 2603.18827165 energy(sigma->0) = 2603.17942485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) :-0.1993928E+04 (-0.1917405E+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 = -4215.52407646
-Hartree energ DENC = -11523.30360240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 749.15247713
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.00030311
eigenvalues EBANDS = -1921.33316616
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 609.24703251 eV
energy without entropy = 609.24672940 energy(sigma->0) = 609.24693147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1158
total energy-change (2. order) :-0.4372033E+03 (-0.4185332E+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 = -4215.52407646
-Hartree energ DENC = -11523.30360240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 749.15247713
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.01644795
eigenvalues EBANDS = -2358.55265880
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 172.04368470 eV
energy without entropy = 172.02723676 energy(sigma->0) = 172.03820205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1212
total energy-change (2. order) :-0.4067258E+02 (-0.3932528E+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 = -4215.52407646
-Hartree energ DENC = -11523.30360240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 749.15247713
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.03616171
eigenvalues EBANDS = -2399.24495454
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 131.37110272 eV
energy without entropy = 131.33494101 energy(sigma->0) = 131.35904882
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1236
total energy-change (2. order) :-0.2012613E+01 (-0.2001975E+01)
number of electron 170.0000009 magnetization
augmentation part 54.3517648 magnetization
Broyden mixing:
rms(total) = 0.59044E+02 rms(broyden)= 0.59043E+02
rms(prec ) = 0.59103E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -4215.52407646
-Hartree energ DENC = -11523.30360240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 749.15247713
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.04246394
eigenvalues EBANDS = -2401.26387022
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 129.35848928 eV
energy without entropy = 129.31602534 energy(sigma->0) = 129.34433463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.4480484E+01 (-0.1963083E+02)
number of electron 169.9999900 magnetization
augmentation part 50.5452352 magnetization
Broyden mixing:
rms(total) = 0.34934E+02 rms(broyden)= 0.34933E+02
rms(prec ) = 0.35590E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2508
2.2508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -4215.52407646
-Hartree energ DENC = -11796.82918789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 763.62297158
PAW double counting = 212772.64251298 -213059.41788050
entropy T*S EENTRO = 0.01107956
eigenvalues EBANDS = -2108.46791144
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 124.87800493 eV
energy without entropy = 124.86692536 energy(sigma->0) = 124.87431174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1926
total energy-change (2. order) :-0.1331497E+04 (-0.1133846E+04)
number of electron 170.0000044 magnetization
augmentation part 40.0022445 magnetization
Broyden mixing:
rms(total) = 0.16527E+02 rms(broyden)= 0.16522E+02
rms(prec ) = 0.29832E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3460
2.2557 0.4363
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -4215.52407646
-Hartree energ DENC = -11329.11066394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 753.89420631
PAW double counting = 893626.65022437 -894005.78063819
entropy T*S EENTRO = -0.00155567
eigenvalues EBANDS = -3805.58656127
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1206.61856775 eV
energy without entropy = -1206.61701209 energy(sigma->0) = -1206.61804920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1974
total energy-change (2. order) : 0.1324094E+04 (-0.7099092E+03)
number of electron 170.0000018 magnetization
augmentation part 55.3907365 magnetization
Broyden mixing:
rms(total) = 0.23223E+02 rms(broyden)= 0.23222E+02
rms(prec ) = 0.24189E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9032
1.7416 0.4840 0.4840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -4215.52407646
-Hartree energ DENC = -11237.25772375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 732.73572221
PAW double counting = 1003283.63503890 -1003665.65181851
entropy T*S EENTRO = -0.01596009
eigenvalues EBANDS = -2549.28640103
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 117.47527837 eV
energy without entropy = 117.49123845 energy(sigma->0) = 117.48059839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1314
total energy-change (2. order) : 0.1449777E+02 (-0.1890142E+03)
number of electron 169.9999991 magnetization
augmentation part 54.8316729 magnetization
Broyden mixing:
rms(total) = 0.11446E+02 rms(broyden)= 0.11445E+02
rms(prec ) = 0.12060E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8193
1.6623 0.6152 0.6152 0.3846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -4215.52407646
-Hartree energ DENC = -11409.78504708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 745.16185923
PAW double counting = 733429.98749782 -733800.23499011
entropy T*S EENTRO = -0.01538247
eigenvalues EBANDS = -2386.45730675
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 131.97305128 eV
energy without entropy = 131.98843375 energy(sigma->0) = 131.97817877
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1488
total energy-change (2. order) : 0.2262394E+02 (-0.2552107E+02)
number of electron 169.9999997 magnetization
augmentation part 53.1164878 magnetization
Broyden mixing:
rms(total) = 0.41144E+01 rms(broyden)= 0.41125E+01
rms(prec ) = 0.54257E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7240
1.7814 0.6276 0.6276 0.2915 0.2915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -4215.52407646
-Hartree energ DENC = -11492.10184262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 752.33878698
PAW double counting = 679755.14239946 -680115.94313078
entropy T*S EENTRO = -0.02444808
eigenvalues EBANDS = -2298.13119728
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 154.59698830 eV
energy without entropy = 154.62143639 energy(sigma->0) = 154.60513767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1368
total energy-change (2. order) : 0.1230225E+02 (-0.3831159E+01)
number of electron 170.0000012 magnetization
augmentation part 52.7127583 magnetization
Broyden mixing:
rms(total) = 0.44871E+01 rms(broyden)= 0.44841E+01
rms(prec ) = 0.52841E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6069
1.7808 0.6095 0.6095 0.2460 0.2460 0.1497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -4215.52407646
-Hartree energ DENC = -11528.82738573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 754.58801881
PAW double counting = 709327.54170046 -709689.45241700
entropy T*S EENTRO = 0.05338986
eigenvalues EBANDS = -2250.32048418
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 166.89924286 eV
energy without entropy = 166.84585300 energy(sigma->0) = 166.88144624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1212
total energy-change (2. order) : 0.1811569E+01 (-0.5103099E+00)
number of electron 169.9999995 magnetization
augmentation part 52.7615952 magnetization
Broyden mixing:
rms(total) = 0.43786E+01 rms(broyden)= 0.43784E+01
rms(prec ) = 0.51610E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6427
1.9058 0.5056 0.5056 0.5303 0.5303 0.3683 0.1530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -4215.52407646
-Hartree energ DENC = -11531.47394924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 754.58123719
PAW double counting = 716753.38483621 -717115.93593422
entropy T*S EENTRO = -0.06617854
eigenvalues EBANDS = -2245.09562041
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 168.71081162 eV
energy without entropy = 168.77699016 energy(sigma->0) = 168.73287113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.4468384E+01 (-0.1014830E+01)
number of electron 170.0000011 magnetization
augmentation part 52.6954519 magnetization
Broyden mixing:
rms(total) = 0.36158E+01 rms(broyden)= 0.36146E+01
rms(prec ) = 0.42403E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5828
1.8993 0.5371 0.5371 0.5471 0.5471 0.3728 0.1555 0.0667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -4215.52407646
-Hartree energ DENC = -11541.00411524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 755.04157567
PAW double counting = 768883.63329831 -769246.77109310
entropy T*S EENTRO = -0.01270989
eigenvalues EBANDS = -2231.02418051
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 173.17919586 eV
energy without entropy = 173.19190575 energy(sigma->0) = 173.18343249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1212
total energy-change (2. order) : 0.3126380E+00 (-0.5540649E-01)
number of electron 170.0000013 magnetization
augmentation part 52.6552226 magnetization
Broyden mixing:
rms(total) = 0.35488E+01 rms(broyden)= 0.35487E+01
rms(prec ) = 0.42309E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6329
1.8893 0.7993 0.7993 0.6011 0.6011 0.3401 0.3401 0.1627 0.1627
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -4215.52407646
-Hartree energ DENC = -11540.78096460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 754.97585745
PAW double counting = 771070.43593761 -771433.18249862
entropy T*S EENTRO = -0.04002557
eigenvalues EBANDS = -2231.23289300
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 173.49183390 eV
energy without entropy = 173.53185947 energy(sigma->0) = 173.50517576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1368
total energy-change (2. order) : 0.2059593E+01 (-0.3516746E+00)
number of electron 170.0000003 magnetization
augmentation part 52.8388263 magnetization
Broyden mixing:
rms(total) = 0.31384E+01 rms(broyden)= 0.31373E+01
rms(prec ) = 0.37481E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6785
1.8028 1.1363 1.1363 0.6569 0.6569 0.3775 0.3775 0.3545 0.1431 0.1431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -4215.52407646
-Hartree energ DENC = -11543.52700171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 754.36425842
PAW double counting = 812295.54879813 -812658.04598540
entropy T*S EENTRO = -0.03669288
eigenvalues EBANDS = -2226.06837060
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 175.55142659 eV
energy without entropy = 175.58811947 energy(sigma->0) = 175.56365755
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1404
total energy-change (2. order) : 0.2954362E+01 (-0.5698487E+00)
number of electron 170.0000016 magnetization
augmentation part 52.8074807 magnetization
Broyden mixing:
rms(total) = 0.36667E+01 rms(broyden)= 0.36659E+01
rms(prec ) = 0.41888E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7206
1.6740 1.4777 1.4777 0.7301 0.7301 0.4746 0.4746 0.4084 0.1899 0.1446
0.1446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -4215.52407646
-Hartree energ DENC = -11550.08612169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 754.12231306
PAW double counting = 851153.99492295 -851513.58980389
entropy T*S EENTRO = 0.01155756
eigenvalues EBANDS = -2219.26350025
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 178.50578837 eV
energy without entropy = 178.49423081 energy(sigma->0) = 178.50193585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) : 0.4914587E+01 (-0.8625226E+00)
number of electron 169.9999943 magnetization
augmentation part 51.9769606 magnetization
Broyden mixing:
rms(total) = 0.57412E+01 rms(broyden)= 0.57390E+01
rms(prec ) = 0.60291E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6648
1.7472 1.3795 1.3795 0.7086 0.7086 0.5023 0.5023 0.4163 0.1886 0.1476
0.1476 0.1492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -4215.52407646
-Hartree energ DENC = -11582.97534581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 755.38358805
PAW double counting = 955299.57413898 -955654.00762137
entropy T*S EENTRO = 0.03077658
eigenvalues EBANDS = -2187.90158183
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 183.42037523 eV
energy without entropy = 183.38959865 energy(sigma->0) = 183.41011637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------