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 0.770 0.401 0.939- 4 1.60 8 2.20 13 2.22 9 2.32 3 3.25 3 3.31
2 0.838 0.827 0.739- 10 1.76 6 3.04 3 3.24
3 0.279 0.237 0.823- 20 0.61 9 1.06 11 1.21 10 2.35 2 3.24 1 3.25 1 3.31
4 0.608 0.632 0.987- 8 1.42 1 1.60 13 2.09 17 2.24
5 0.268 0.302 0.305- 7 0.68 18 1.80
6 0.402 0.030 0.630- 16 1.64 10 2.19 12 2.30 14 2.49 11 2.51 2 3.04
7 0.401 0.255 0.298- 5 0.68 18 1.28
8 0.500 0.775 0.925- 13 1.27 4 1.42 1 2.20
9 0.401 0.216 0.871- 3 1.06 20 1.57 1 2.32
10 0.201 0.896 0.732- 11 1.48 2 1.76 6 2.19 3 2.35
11 0.315 0.167 0.760- 3 1.21 20 1.27 10 1.48 6 2.51
12 0.718 0.390 0.649- 6 2.30
13 0.724 0.824 0.888- 8 1.27 4 2.09 1 2.22
14 0.292 0.224 0.507- 19 1.55 6 2.49
15 0.635 0.853 0.293-
16 0.098 0.996 0.587- 6 1.64
17 0.370 0.606 0.092- 22 1.24 4 2.24
18 0.620 0.252 0.338- 7 1.28 5 1.80
19 0.199 0.532 0.522- 14 1.55
20 0.157 0.237 0.813- 3 0.61 11 1.27 9 1.57
21 0.369 0.139 0.058-
22 0.356 0.374 0.061- 17 1.24
-----------------------------------------------------------------------------
| |
| 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)
0.770468140 0.400772790 0.938724100
0.837605110 0.827458260 0.739442470
0.279375000 0.237293920 0.822538330
0.607648140 0.632289980 0.986701000
0.267604560 0.302249410 0.305030850
0.402067200 0.030351560 0.629742380
0.400524470 0.254873920 0.297692000
0.499830310 0.775197760 0.924564240
0.401497020 0.215956990 0.870502480
0.201376520 0.896373720 0.731696750
0.315133230 0.167109170 0.759853080
0.718314440 0.390473030 0.649299260
0.723511220 0.824177550 0.888431370
0.292447020 0.224480460 0.507016280
0.634792450 0.852948480 0.293362050
0.097900680 0.995828030 0.587492600
0.370106230 0.605582330 0.091757250
0.620397030 0.251795980 0.338236580
0.199135450 0.531634420 0.521972650
0.157296080 0.237358990 0.812756990
0.368811270 0.138688040 0.058358060
0.356110600 0.374157990 0.060986170
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)
0.77046814 0.40077279 0.93872410
0.83760511 0.82745826 0.73944247
0.27937500 0.23729392 0.82253833
0.60764814 0.63228998 0.98670100
0.26760456 0.30224941 0.30503085
0.40206720 0.03035156 0.62974238
0.40052447 0.25487392 0.29769200
0.49983031 0.77519776 0.92456424
0.40149702 0.21595699 0.87050248
0.20137652 0.89637372 0.73169675
0.31513323 0.16710917 0.75985308
0.71831444 0.39047303 0.64929926
0.72351122 0.82417755 0.88843137
0.29244702 0.22448046 0.50701628
0.63479245 0.85294848 0.29336205
0.09790068 0.99582803 0.58749260
0.37010623 0.60558233 0.09175725
0.62039703 0.25179598 0.33823658
0.19913545 0.53163442 0.52197265
0.15729608 0.23735899 0.81275699
0.36881127 0.13868804 0.05835806
0.35611060 0.37415799 0.06098617
position of ions in cartesian coordinates (Angst):
3.64991561 1.89856891 17.24695260
3.96796156 3.91989319 13.58559904
1.32347481 1.12412537 15.11229933
2.87859330 2.99532835 18.12842066
1.26771505 1.43183706 5.60425860
1.90470088 0.14378353 11.57010561
1.89739256 1.20740657 5.46942367
2.36783113 3.67232109 16.98679689
1.90199979 1.02304657 15.99353314
0.95397495 4.24636433 13.44328878
1.49287120 0.79164126 13.96059827
3.40284945 1.84977617 11.92941947
3.42746800 3.90435158 16.32293634
1.38540049 1.06342455 9.31528843
3.00718323 4.04064725 5.38987054
0.46378195 4.71750625 10.79386054
1.75329314 2.86880700 1.68583393
2.93898824 1.19282554 6.21433951
0.94335839 2.51849579 9.59007823
0.74515400 1.12443362 14.93258912
1.74715857 0.65700269 1.07219863
1.68699206 1.77248742 1.12048426
--------------------------------------------------------------------------------------------------------
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 53168. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3224. 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 1359
Maximum index for augmentation-charges 914 (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 : 1302
total energy-change (2. order) : 0.3229429E+04 (-0.7457439E+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 = 3182.27023991
-Hartree energ DENC = -18003.41906649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 765.84609162
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.00125412
eigenvalues EBANDS = -235.52169033
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3229.42941787 eV
energy without entropy = 3229.43067199 energy(sigma->0) = 3229.42983591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1164
total energy-change (2. order) :-0.2101934E+04 (-0.2020676E+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 = 3182.27023991
-Hartree energ DENC = -18003.41906649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 765.84609162
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.00301234
eigenvalues EBANDS = -2337.45954502
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1127.49582965 eV
energy without entropy = 1127.49281731 energy(sigma->0) = 1127.49482554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1164
total energy-change (2. order) :-0.4738673E+03 (-0.4559432E+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 = 3182.27023991
-Hartree energ DENC = -18003.41906649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 765.84609162
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.01923419
eigenvalues EBANDS = -2811.30459975
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 653.62852838 eV
energy without entropy = 653.64776257 energy(sigma->0) = 653.63493978
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1260
total energy-change (2. order) :-0.4325301E+02 (-0.4204109E+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 = 3182.27023991
-Hartree energ DENC = -18003.41906649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 765.84609162
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.03706335
eigenvalues EBANDS = -2854.53977866
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 610.37552031 eV
energy without entropy = 610.41258366 energy(sigma->0) = 610.38787476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1464
total energy-change (2. order) :-0.1774283E+01 (-0.1765837E+01)
number of electron 169.9999852 magnetization
augmentation part 56.7632066 magnetization
Broyden mixing:
rms(total) = 0.11514E+03 rms(broyden)= 0.11514E+03
rms(prec ) = 0.11517E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 3182.27023991
-Hartree energ DENC = -18003.41906649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 765.84609162
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.03666024
eigenvalues EBANDS = -2856.31446442
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 608.60123767 eV
energy without entropy = 608.63789791 energy(sigma->0) = 608.61345775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1668
total energy-change (2. order) : 0.6267210E+02 (-0.2091808E+02)
number of electron 169.9999816 magnetization
augmentation part 52.6047209 magnetization
Broyden mixing:
rms(total) = 0.62974E+02 rms(broyden)= 0.62973E+02
rms(prec ) = 0.63044E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1752
2.1752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 3182.27023991
-Hartree energ DENC = -18362.14052094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 786.24710877
PAW double counting = 894026.15322505 -894340.94187777
entropy T*S EENTRO = -0.03510797
eigenvalues EBANDS = -2389.12022443
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 671.27333972 eV
energy without entropy = 671.30844768 energy(sigma->0) = 671.28504237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.2612827E+03 (-0.1910870E+03)
number of electron 169.9999896 magnetization
augmentation part 52.0602968 magnetization
Broyden mixing:
rms(total) = 0.11443E+02 rms(broyden)= 0.11436E+02
rms(prec ) = 0.14581E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3566
2.1941 0.5191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 3182.27023991
-Hartree energ DENC = -18738.61864658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 783.84458153
PAW double counting = 3996240.59652187 -3996689.11050529
entropy T*S EENTRO = -0.00679095
eigenvalues EBANDS = -2137.82524211
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 409.99065547 eV
energy without entropy = 409.99744643 energy(sigma->0) = 409.99291912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1638
total energy-change (2. order) : 0.2292403E+03 (-0.1029260E+03)
number of electron 169.9999826 magnetization
augmentation part 53.6457767 magnetization
Broyden mixing:
rms(total) = 0.20747E+02 rms(broyden)= 0.20746E+02
rms(prec ) = 0.20941E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9643
2.0601 0.4654 0.3675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 3182.27023991
-Hartree energ DENC = -18220.13469754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 779.15202601
PAW double counting = 4080951.17672078 -4081386.03534078
entropy T*S EENTRO = -0.02269598
eigenvalues EBANDS = -2436.01576909
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 639.23098039 eV
energy without entropy = 639.25367637 energy(sigma->0) = 639.23854572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1428
total energy-change (2. order) : 0.2644681E+02 (-0.2430226E+02)
number of electron 169.9999828 magnetization
augmentation part 53.8722905 magnetization
Broyden mixing:
rms(total) = 0.12763E+02 rms(broyden)= 0.12763E+02
rms(prec ) = 0.12879E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9255
2.0796 0.5495 0.5365 0.5365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 3182.27023991
-Hartree energ DENC = -18275.85595932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 780.31241905
PAW double counting = 3764585.63501643 -3765013.28609578
entropy T*S EENTRO = 0.02704382
eigenvalues EBANDS = -2362.26537282
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 665.67778837 eV
energy without entropy = 665.65074455 energy(sigma->0) = 665.66877377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1500
total energy-change (2. order) : 0.8849699E+01 (-0.5859883E+01)
number of electron 169.9999825 magnetization
augmentation part 53.1852446 magnetization
Broyden mixing:
rms(total) = 0.58340E+01 rms(broyden)= 0.58330E+01
rms(prec ) = 0.61502E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8680
2.1185 0.7040 0.7040 0.4652 0.3482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 3182.27023991
-Hartree energ DENC = -18291.73780095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 782.94683112
PAW double counting = 3733446.05901344 -3733871.85901337
entropy T*S EENTRO = -0.00748083
eigenvalues EBANDS = -2341.98479893
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 674.52748747 eV
energy without entropy = 674.53496830 energy(sigma->0) = 674.52998108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1620
total energy-change (2. order) : 0.1917697E+02 (-0.3425260E+01)
number of electron 169.9999822 magnetization
augmentation part 52.9733393 magnetization
Broyden mixing:
rms(total) = 0.45342E+01 rms(broyden)= 0.45313E+01
rms(prec ) = 0.48856E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7578
2.0865 0.6760 0.6760 0.3832 0.3626 0.3626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 3182.27023991
-Hartree energ DENC = -18359.17337834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 785.17894838
PAW double counting = 3748150.69425982 -3748577.66642219
entropy T*S EENTRO = -0.03084851
eigenvalues EBANDS = -2256.40883530
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 693.70446086 eV
energy without entropy = 693.73530938 energy(sigma->0) = 693.71474370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1308
total energy-change (2. order) : 0.3639036E+01 (-0.1528768E+01)
number of electron 169.9999836 magnetization
augmentation part 52.5160250 magnetization
Broyden mixing:
rms(total) = 0.54843E+01 rms(broyden)= 0.54834E+01
rms(prec ) = 0.56619E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7367
2.0768 0.6133 0.6133 0.5824 0.5824 0.4858 0.2030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 3182.27023991
-Hartree energ DENC = -18343.28140962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 785.23705473
PAW double counting = 3723270.10965268 -3723696.12037573
entropy T*S EENTRO = 0.01160264
eigenvalues EBANDS = -2269.72376478
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 697.34349692 eV
energy without entropy = 697.33189427 energy(sigma->0) = 697.33962937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) : 0.1497622E+01 (-0.3763419E+00)
number of electron 169.9999828 magnetization
augmentation part 52.9307430 magnetization
Broyden mixing:
rms(total) = 0.17793E+01 rms(broyden)= 0.17766E+01
rms(prec ) = 0.19650E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7276
2.0808 0.8171 0.8171 0.5665 0.5847 0.5847 0.2358 0.1344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 3182.27023991
-Hartree energ DENC = -18318.48806414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 784.65580731
PAW double counting = 3726616.01825584 -3727042.21981593
entropy T*S EENTRO = 0.01862935
eigenvalues EBANDS = -2292.25443074
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 698.84111868 eV
energy without entropy = 698.82248933 energy(sigma->0) = 698.83490890
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1488
total energy-change (2. order) : 0.9090457E+00 (-0.3336173E+00)
number of electron 169.9999802 magnetization
augmentation part 52.8656160 magnetization
Broyden mixing:
rms(total) = 0.35382E+01 rms(broyden)= 0.35357E+01
rms(prec ) = 0.37348E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7002
2.1010 0.8513 0.8513 0.6681 0.4853 0.4853 0.3412 0.3412 0.1770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 3182.27023991
-Hartree energ DENC = -18285.39798904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 784.21591781
PAW double counting = 3756140.89854294 -3756567.09103354
entropy T*S EENTRO = -0.00789583
eigenvalues EBANDS = -2323.97811495
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 699.75016439 eV
energy without entropy = 699.75806022 energy(sigma->0) = 699.75279633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) :-0.8847749E+00 (-0.3228190E+01)
number of electron 169.9999821 magnetization
augmentation part 52.9351874 magnetization
Broyden mixing:
rms(total) = 0.27316E+01 rms(broyden)= 0.27289E+01
rms(prec ) = 0.29279E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7903
2.2628 1.2862 1.2862 0.6246 0.6246 0.5158 0.5158 0.3041 0.3041 0.1785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 3182.27023991
-Hartree energ DENC = -18301.15652062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 783.75442242
PAW double counting = 3779624.93670960 -3780052.32906779
entropy T*S EENTRO = -0.01122098
eigenvalues EBANDS = -2307.43967009
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 698.86538953 eV
energy without entropy = 698.87661052 energy(sigma->0) = 698.86912986
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1224
total energy-change (2. order) :-0.1716210E+01 (-0.7842146E+00)
number of electron 169.9999852 magnetization
augmentation part 52.8598631 magnetization
Broyden mixing:
rms(total) = 0.32948E+01 rms(broyden)= 0.32919E+01
rms(prec ) = 0.35392E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7759
2.4030 1.3128 1.3128 0.6818 0.6818 0.5191 0.5191 0.3907 0.2688 0.2688
0.1768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 3182.27023991
-Hartree energ DENC = -18266.30446363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 782.85962892
PAW double counting = 3914560.48949585 -3914990.99179493
entropy T*S EENTRO = 0.00985291
eigenvalues EBANDS = -2340.02427617
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 697.14917995 eV
energy without entropy = 697.13932704 energy(sigma->0) = 697.14589565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) : 0.3937450E+01 (-0.1042965E+01)
number of electron 169.9999814 magnetization
augmentation part 52.9786317 magnetization
Broyden mixing:
rms(total) = 0.54982E+01 rms(broyden)= 0.54969E+01
rms(prec ) = 0.55189E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7588
2.3996 1.3465 1.3465 0.7029 0.7029 0.5512 0.5512 0.5464 0.2779 0.2779
0.2275 0.1756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 3182.27023991
-Hartree energ DENC = -18260.66320298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 782.96732378
PAW double counting = 3953158.71979262 -3953590.01176778
entropy T*S EENTRO = -0.01945193
eigenvalues EBANDS = -2341.01680053
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 701.08663019 eV
energy without entropy = 701.10608212 energy(sigma->0) = 701.09311417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------