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 23:50:39
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 0.555 0.686 0.916- 8 1.53 11 1.64 14 2.32 13 2.35 5 2.55 6 2.83 3 3.02
2 0.932 0.426 0.527- 7 1.74
3 0.470 0.931 0.066- 6 1.58 18 1.82 5 2.34 13 2.53 1 3.02 4 3.18
4 0.737 0.832 0.223- 3 3.18
5 0.195 0.040 0.965- 6 0.92 11 2.06 8 2.11 14 2.12 13 2.22 3 2.34 1 2.55
6 0.284 0.085 0.007- 5 0.92 3 1.58 13 2.43 13 2.44 8 2.45 1 2.83
7 0.065 0.098 0.501- 19 1.63 2 1.74
8 0.548 0.998 0.895- 1 1.53 5 2.11 6 2.45
9 0.625 0.950 0.697- 22 0.88 12 1.66 15 1.73
10 0.862 0.603 0.390-
11 0.211 0.644 0.918- 13 1.43 1 1.64 5 2.06
12 0.899 0.086 0.653- 9 1.66
13 0.173 0.586 0.994- 11 1.43 5 2.22 1 2.35 6 2.43 6 2.44 3 2.53
14 0.952 0.919 0.873- 5 2.12 1 2.32
15 0.316 0.922 0.747- 9 1.73
16 0.547 0.074 0.421- 17 1.41
17 0.517 0.062 0.345- 16 1.41
18 0.288 0.709 0.132- 3 1.82
19 0.338 0.897 0.488- 7 1.63
20 0.031 0.149 0.316-
21 0.386 0.286 0.560-
22 0.640 0.780 0.715- 9 0.88
-----------------------------------------------------------------------------
| |
| 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)
0.554935800 0.686130110 0.916153300
0.931995650 0.425528690 0.527479800
0.470410890 0.930590720 0.066480460
0.736612220 0.831567650 0.223095470
0.195093410 0.040223030 0.964612690
0.283852920 0.085138470 0.007336960
0.064522990 0.098467750 0.501434500
0.547640110 0.998132950 0.895101550
0.624793590 0.949913130 0.697108790
0.862010630 0.602591000 0.390039200
0.210982320 0.644386100 0.917825420
0.899136380 0.085906450 0.653475890
0.173488750 0.586334950 0.993737880
0.951574100 0.918750280 0.872808680
0.316251770 0.922116200 0.747357740
0.546736620 0.073982840 0.421074880
0.517411970 0.062113750 0.344820450
0.288493440 0.709099110 0.132150530
0.337809210 0.896532360 0.488452780
0.031273270 0.148582310 0.315701570
0.386151980 0.286476540 0.560045560
0.640023180 0.779684640 0.715290240
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)
0.55493580 0.68613011 0.91615330
0.93199565 0.42552869 0.52747980
0.47041089 0.93059072 0.06648046
0.73661222 0.83156765 0.22309547
0.19509341 0.04022303 0.96461269
0.28385292 0.08513847 0.00733696
0.06452299 0.09846775 0.50143450
0.54764011 0.99813295 0.89510155
0.62479359 0.94991313 0.69710879
0.86201063 0.60259100 0.39003920
0.21098232 0.64438610 0.91782542
0.89913638 0.08590645 0.65347589
0.17348875 0.58633495 0.99373788
0.95157410 0.91875028 0.87280868
0.31625177 0.92211620 0.74735774
0.54673662 0.07398284 0.42107488
0.51741197 0.06211375 0.34482045
0.28849344 0.70909911 0.13215053
0.33780921 0.89653236 0.48845278
0.03127327 0.14858231 0.31570157
0.38615198 0.28647654 0.56004556
0.64002318 0.77968464 0.71529024
position of ions in cartesian coordinates (Angst):
2.62888072 3.25038359 16.83226470
4.41511503 2.01584430 9.69125977
2.22846340 4.40845950 1.22142954
3.48953097 3.93936048 4.09887953
0.92421016 0.19054735 17.72259745
1.34468792 0.40332392 0.13480021
0.30566282 0.46646832 9.21273572
2.59431906 4.72842528 16.44548595
2.95981593 4.49999497 12.80781249
4.08357710 2.85463627 7.16609661
0.99948022 3.05263094 16.86298616
4.25945180 0.40696205 12.00615569
0.82186305 2.77762697 18.25770757
4.50786344 4.35236814 16.03590440
1.49817002 4.36831341 13.73102439
2.59003899 0.35047669 7.73630771
2.45112020 0.29424960 6.33530337
1.36667132 3.35919394 2.42796997
1.60029344 4.24711585 8.97422570
0.14814992 0.70387452 5.80030918
1.82930619 1.35711672 10.28958266
3.03196261 3.69357665 13.14185591
--------------------------------------------------------------------------------------------------------
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 53165. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3221. 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 1358
Maximum index for augmentation-charges 937 (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 : 1386
total energy-change (2. order) : 0.2430127E+04 (-0.7478958E+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 = -2357.62199349
-Hartree energ DENC = -13222.27472815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 745.37634321
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.01401442
eigenvalues EBANDS = -255.59341720
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2430.12728724 eV
energy without entropy = 2430.14130165 energy(sigma->0) = 2430.13195871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1164
total energy-change (2. order) :-0.1910984E+04 (-0.1832580E+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 = -2357.62199349
-Hartree energ DENC = -13222.27472815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 745.37634321
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.01675285
eigenvalues EBANDS = -2166.57467792
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 519.14328809 eV
energy without entropy = 519.16004094 energy(sigma->0) = 519.14887237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1194
total energy-change (2. order) :-0.3872846E+03 (-0.3702337E+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 = -2357.62199349
-Hartree energ DENC = -13222.27472815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 745.37634321
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.00159383
eigenvalues EBANDS = -2553.87760554
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 131.85870715 eV
energy without entropy = 131.85711332 energy(sigma->0) = 131.85817587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1272
total energy-change (2. order) :-0.3545680E+02 (-0.3405149E+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 = -2357.62199349
-Hartree energ DENC = -13222.27472815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 745.37634321
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.03757816
eigenvalues EBANDS = -2589.37039306
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 96.40190396 eV
energy without entropy = 96.36432579 energy(sigma->0) = 96.38937790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1500
total energy-change (2. order) :-0.2047861E+01 (-0.2032960E+01)
number of electron 170.0000131 magnetization
augmentation part 56.0071469 magnetization
Broyden mixing:
rms(total) = 0.22221E+02 rms(broyden)= 0.22220E+02
rms(prec ) = 0.22326E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -2357.62199349
-Hartree energ DENC = -13222.27472815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 745.37634321
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.03757431
eigenvalues EBANDS = -2591.41825026
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 94.35404290 eV
energy without entropy = 94.31646860 energy(sigma->0) = 94.34151813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1524
total energy-change (2. order) :-0.3164330E+02 (-0.2060753E+02)
number of electron 170.0000167 magnetization
augmentation part 51.5089503 magnetization
Broyden mixing:
rms(total) = 0.17618E+02 rms(broyden)= 0.17616E+02
rms(prec ) = 0.18455E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5625
1.5625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -2357.62199349
-Hartree energ DENC = -13270.82575586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 757.60645283
PAW double counting = 69099.09796983 -69369.44953543
entropy T*S EENTRO = -0.00374599
eigenvalues EBANDS = -2564.93315106
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 62.71073793 eV
energy without entropy = 62.71448392 energy(sigma->0) = 62.71198659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1644
total energy-change (2. order) :-0.1984189E+03 (-0.1465152E+03)
number of electron 170.0000027 magnetization
augmentation part 54.5267932 magnetization
Broyden mixing:
rms(total) = 0.94228E+01 rms(broyden)= 0.94172E+01
rms(prec ) = 0.13697E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3669
2.2848 0.4489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -2357.62199349
-Hartree energ DENC = -13556.95881428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.65313049
PAW double counting = 171594.94307492 -171917.45062112
entropy T*S EENTRO = 0.00067330
eigenvalues EBANDS = -2415.11411044
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -135.70816354 eV
energy without entropy = -135.70883684 energy(sigma->0) = -135.70838797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1626
total energy-change (2. order) :-0.3592112E+02 (-0.2554633E+03)
number of electron 170.0000059 magnetization
augmentation part 53.9121707 magnetization
Broyden mixing:
rms(total) = 0.93723E+01 rms(broyden)= 0.93684E+01
rms(prec ) = 0.13145E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1756
2.7376 0.3946 0.3946
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -2357.62199349
-Hartree energ DENC = -13154.10896997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 745.78488320
PAW double counting = 311006.68830325 -311357.52417785
entropy T*S EENTRO = -0.01804255
eigenvalues EBANDS = -2823.66978553
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -171.62928587 eV
energy without entropy = -171.61124331 energy(sigma->0) = -171.62327168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1488
total energy-change (2. order) : 0.2035766E+03 (-0.8234639E+02)
number of electron 170.0000101 magnetization
augmentation part 55.7094199 magnetization
Broyden mixing:
rms(total) = 0.61914E+01 rms(broyden)= 0.61891E+01
rms(prec ) = 0.72002E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9688
2.4671 0.5318 0.5318 0.3447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -2357.62199349
-Hartree energ DENC = -13296.11355817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 744.64078385
PAW double counting = 383313.21103985 -383678.96934239
entropy T*S EENTRO = -0.02787501
eigenvalues EBANDS = -2462.01225036
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 31.94730136 eV
energy without entropy = 31.97517638 energy(sigma->0) = 31.95659303
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1452
total energy-change (2. order) : 0.4221727E+02 (-0.2859568E+02)
number of electron 170.0000087 magnetization
augmentation part 54.9904910 magnetization
Broyden mixing:
rms(total) = 0.38783E+01 rms(broyden)= 0.38736E+01
rms(prec ) = 0.49423E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8609
2.4805 0.5908 0.5908 0.3213 0.3213
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -2357.62199349
-Hartree energ DENC = -13314.47714281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 749.72976984
PAW double counting = 355785.21495085 -356134.56378288
entropy T*S EENTRO = -0.02903383
eigenvalues EBANDS = -2422.92868868
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 74.16457608 eV
energy without entropy = 74.19360991 energy(sigma->0) = 74.17425403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1296
total energy-change (2. order) : 0.1708680E+02 (-0.5175734E+01)
number of electron 170.0000071 magnetization
augmentation part 54.7240513 magnetization
Broyden mixing:
rms(total) = 0.30313E+01 rms(broyden)= 0.30300E+01
rms(prec ) = 0.39281E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8114
2.4921 0.6383 0.6383 0.3345 0.3827 0.3827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -2357.62199349
-Hartree energ DENC = -13308.82260268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 751.28869325
PAW double counting = 352713.00673419 -353058.17835983
entropy T*S EENTRO = -0.05331336
eigenvalues EBANDS = -2417.20828158
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 91.25137359 eV
energy without entropy = 91.30468695 energy(sigma->0) = 91.26914471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1476
total energy-change (2. order) : 0.1169855E+02 (-0.1425356E+01)
number of electron 170.0000082 magnetization
augmentation part 54.1760870 magnetization
Broyden mixing:
rms(total) = 0.26706E+01 rms(broyden)= 0.26693E+01
rms(prec ) = 0.35825E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7707
2.4999 0.6958 0.6958 0.4711 0.4711 0.3350 0.2264
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -2357.62199349
-Hartree energ DENC = -13310.80611615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 752.59094794
PAW double counting = 350224.98676099 -350567.16819398
entropy T*S EENTRO = -0.01707971
eigenvalues EBANDS = -2407.85489872
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 102.94992397 eV
energy without entropy = 102.96700368 energy(sigma->0) = 102.95561721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1476
total energy-change (2. order) : 0.1134482E+02 (-0.5751473E+00)
number of electron 170.0000096 magnetization
augmentation part 54.0947084 magnetization
Broyden mixing:
rms(total) = 0.20292E+01 rms(broyden)= 0.20285E+01
rms(prec ) = 0.28447E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7376
2.5001 0.7357 0.7357 0.5119 0.5119 0.3300 0.2876 0.2876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -2357.62199349
-Hartree energ DENC = -13296.87735049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 753.05453274
PAW double counting = 350230.54234934 -350571.05005416
entropy T*S EENTRO = -0.03949115
eigenvalues EBANDS = -2412.55374337
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 114.29474650 eV
energy without entropy = 114.33423765 energy(sigma->0) = 114.30791022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1368
total energy-change (2. order) : 0.3476783E+01 (-0.2034955E+00)
number of electron 170.0000103 magnetization
augmentation part 53.9381141 magnetization
Broyden mixing:
rms(total) = 0.16357E+01 rms(broyden)= 0.16342E+01
rms(prec ) = 0.22715E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6833
2.5079 0.7700 0.7700 0.5157 0.5157 0.3332 0.2910 0.2910 0.1552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -2357.62199349
-Hartree energ DENC = -13287.19116622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 753.07492889
PAW double counting = 350449.62638171 -350789.36691798
entropy T*S EENTRO = -0.03349549
eigenvalues EBANDS = -2419.55670465
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 117.77152986 eV
energy without entropy = 117.80502535 energy(sigma->0) = 117.78269503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1332
total energy-change (2. order) : 0.9589502E+00 (-0.4040799E-01)
number of electron 170.0000103 magnetization
augmentation part 53.9143240 magnetization
Broyden mixing:
rms(total) = 0.15563E+01 rms(broyden)= 0.15562E+01
rms(prec ) = 0.21377E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7021
2.5098 0.8824 0.8824 0.5576 0.5576 0.3856 0.3856 0.3433 0.2585 0.2585
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -2357.62199349
-Hartree energ DENC = -13283.48987214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 753.00839863
PAW double counting = 351059.28015498 -351398.96118113
entropy T*S EENTRO = -0.01857864
eigenvalues EBANDS = -2422.30694523
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 118.73048007 eV
energy without entropy = 118.74905871 energy(sigma->0) = 118.73667295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) :-0.1841690E+01 (-0.5593813E+00)
number of electron 170.0000094 magnetization
augmentation part 54.0801752 magnetization
Broyden mixing:
rms(total) = 0.21103E+01 rms(broyden)= 0.21081E+01
rms(prec ) = 0.29886E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7203
2.5177 1.1559 1.1559 0.6065 0.6065 0.4266 0.4266 0.3382 0.2781 0.2781
0.1333
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -2357.62199349
-Hartree energ DENC = -13281.39121534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 752.65616293
PAW double counting = 352116.46765393 -352456.34260228
entropy T*S EENTRO = -0.02478698
eigenvalues EBANDS = -2425.69492596
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 116.88878991 eV
energy without entropy = 116.91357688 energy(sigma->0) = 116.89705223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) : 0.3757681E+01 (-0.3441998E+00)
number of electron 170.0000115 magnetization
augmentation part 53.7445188 magnetization
Broyden mixing:
rms(total) = 0.16510E+01 rms(broyden)= 0.16498E+01
rms(prec ) = 0.23905E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7261
2.5232 1.3350 1.3350 0.6317 0.6317 0.4710 0.4710 0.3458 0.3171 0.3171
0.1672 0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -2357.62199349
-Hartree energ DENC = -13270.87003385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 752.57713805
PAW double counting = 353233.79155477 -353573.08319239
entropy T*S EENTRO = 0.00060875
eigenvalues EBANDS = -2432.98810823
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 120.64647069 eV
energy without entropy = 120.64586194 energy(sigma->0) = 120.64626778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------