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 23:28:50
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 0.742 0.828 0.460- 17 1.75
2 0.207 0.568 0.707- 12 1.10 6 1.35 7 1.41 8 1.48 9 2.44
3 0.922 0.622 0.154- 10 1.43 22 1.46 14 1.58 5 1.70 16 2.52 4 3.04
4 0.002 0.601 0.990- 11 1.56 13 1.98 3 3.04
5 0.620 0.768 0.187- 14 0.30 3 1.70 18 2.07 10 2.13
6 0.471 0.566 0.679- 2 1.35 12 1.99 7 2.32 8 2.39
7 0.123 0.312 0.739- 12 0.62 8 1.27 2 1.41 6 2.32
8 0.188 0.501 0.785- 7 1.27 2 1.48 12 1.64 6 2.39
9 0.925 0.935 0.765- 2 2.44
10 0.739 0.448 0.112- 3 1.43 5 2.13
11 0.944 0.926 0.992- 4 1.56
12 0.128 0.349 0.707- 7 0.62 2 1.10 8 1.64 6 1.99
13 0.785 0.761 0.908- 4 1.98
14 0.673 0.802 0.188- 5 0.30 3 1.58
15 0.410 0.071 0.575- 17 1.64
16 0.132 0.151 0.188- 3 2.52
17 0.725 0.035 0.539- 20 1.38 15 1.64 1 1.75
18 0.632 0.801 0.299- 5 2.07
19 0.265 0.657 0.402-
20 0.913 0.127 0.591- 17 1.38
21 0.899 0.637 0.357-
22 0.188 0.778 0.162- 3 1.46
-----------------------------------------------------------------------------
| |
| 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)
0.742202290 0.827575290 0.460201940
0.207270870 0.568135360 0.706947910
0.921942720 0.622258410 0.154484190
0.001901150 0.601453240 0.990209520
0.619534440 0.768198520 0.186908000
0.470662170 0.566213330 0.678765680
0.122873230 0.312453610 0.739339480
0.187647890 0.500796160 0.785393440
0.925437010 0.935200860 0.764726610
0.738554860 0.448236250 0.111870760
0.944036200 0.925707940 0.992387170
0.127569220 0.349402960 0.706908010
0.785289620 0.761439000 0.907597450
0.672889090 0.801917290 0.188478710
0.409560490 0.070907780 0.575430230
0.132230940 0.151353090 0.188357540
0.724834130 0.035112280 0.539113430
0.632328430 0.801311820 0.299271510
0.265165010 0.657467010 0.401573550
0.913370220 0.127198530 0.591338540
0.898645990 0.637297260 0.357111550
0.187593980 0.777587800 0.161778750
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)
0.74220229 0.82757529 0.46020194
0.20727087 0.56813536 0.70694791
0.92194272 0.62225841 0.15448419
0.00190115 0.60145324 0.99020952
0.61953444 0.76819852 0.18690800
0.47066217 0.56621333 0.67876568
0.12287323 0.31245361 0.73933948
0.18764789 0.50079616 0.78539344
0.92543701 0.93520086 0.76472661
0.73855486 0.44823625 0.11187076
0.94403620 0.92570794 0.99238717
0.12756922 0.34940296 0.70690801
0.78528962 0.76143900 0.90759745
0.67288909 0.80191729 0.18847871
0.40956049 0.07090778 0.57543023
0.13223094 0.15135309 0.18835754
0.72483413 0.03511228 0.53911343
0.63232843 0.80131182 0.29927151
0.26516501 0.65746701 0.40157355
0.91337022 0.12719853 0.59133854
0.89864599 0.63729726 0.35711155
0.18759398 0.77758780 0.16177875
position of ions in cartesian coordinates (Angst):
3.51601264 3.92044759 8.45517980
0.98189807 2.69141060 12.98858428
4.36749159 2.94780610 2.83830095
0.00900626 2.84924639 18.19288186
2.93490192 3.63916380 3.43401583
2.22965378 2.68230542 12.47079893
0.58208367 1.48017711 13.58370682
0.88893872 2.37240662 14.42984518
4.38404498 4.43029898 14.05013847
3.49873378 2.12341614 2.05537462
4.47215437 4.38532845 18.23289130
0.60432984 1.65521616 12.98785121
3.72012896 3.60714213 16.67507013
3.18765730 3.79889872 3.46287410
1.94019862 0.33590930 10.57224151
0.62641367 0.71700045 3.46064788
3.43373498 0.16633635 9.90500166
2.99551050 3.79603045 5.49844363
1.25615825 3.11459874 7.37801446
4.32688134 0.60257378 10.86452107
4.25712869 3.01904919 6.56112480
0.88868333 3.68364336 2.97232215
--------------------------------------------------------------------------------------------------------
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 53157. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3213. 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 1354
Maximum index for augmentation-charges 931 (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 : 1404
total energy-change (2. order) : 0.4634256E+04 (-0.7748133E+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 = -1661.89635033
-Hartree energ DENC = -11448.86375824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 768.88577095
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.00278698
eigenvalues EBANDS = -544.12736598
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4634.25618066 eV
energy without entropy = 4634.25339369 energy(sigma->0) = 4634.25525167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1236
total energy-change (2. order) :-0.2028051E+04 (-0.1947063E+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 = -1661.89635033
-Hartree energ DENC = -11448.86375824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 768.88577095
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.01992075
eigenvalues EBANDS = -2572.19548701
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2606.20519341 eV
energy without entropy = 2606.18527266 energy(sigma->0) = 2606.19855316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1170
total energy-change (2. order) :-0.4372308E+03 (-0.4212549E+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 = -1661.89635033
-Hartree energ DENC = -11448.86375824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 768.88577095
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.01689270
eigenvalues EBANDS = -3009.38946858
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2168.97439839 eV
energy without entropy = 2168.99129109 energy(sigma->0) = 2168.98002929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1320
total energy-change (2. order) :-0.3891646E+02 (-0.3770160E+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 = -1661.89635033
-Hartree energ DENC = -11448.86375824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 768.88577095
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.01984318
eigenvalues EBANDS = -3048.30298057
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2130.05793592 eV
energy without entropy = 2130.07777910 energy(sigma->0) = 2130.06455031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.1626661E+01 (-0.1612760E+01)
number of electron 169.9999849 magnetization
augmentation part 56.6503053 magnetization
Broyden mixing:
rms(total) = 0.30760E+03 rms(broyden)= 0.30760E+03
rms(prec ) = 0.30761E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -1661.89635033
-Hartree energ DENC = -11448.86375824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 768.88577095
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.01869919
eigenvalues EBANDS = -3049.93078533
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2128.43127515 eV
energy without entropy = 2128.44997434 energy(sigma->0) = 2128.43750822
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1812
total energy-change (2. order) : 0.7486166E+02 (-0.2270753E+02)
number of electron 169.9999927 magnetization
augmentation part 52.0056281 magnetization
Broyden mixing:
rms(total) = 0.15600E+03 rms(broyden)= 0.15600E+03
rms(prec ) = 0.15602E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0204
2.0204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -1661.89635033
-Hartree energ DENC = -11792.38285924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 789.90552336
PAW double counting = 6365585.16560569 -6365888.07185567
entropy T*S EENTRO = -0.02118016
eigenvalues EBANDS = -2598.24644139
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2203.29293934 eV
energy without entropy = 2203.31411951 energy(sigma->0) = 2203.29999940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.2469817E+03 (-0.1444681E+03)
number of electron 169.9999819 magnetization
augmentation part 52.6292693 magnetization
Broyden mixing:
rms(total) = 0.18265E+02 rms(broyden)= 0.18262E+02
rms(prec ) = 0.20218E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3238
0.7369 1.9106
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -1661.89635033
-Hartree energ DENC = -11885.66071853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 781.72479768
PAW double counting = 25943221.95526106-25943657.92527431
entropy T*S EENTRO = 0.00461924
eigenvalues EBANDS = -2610.73159808
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1956.31123382 eV
energy without entropy = 1956.30661457 energy(sigma->0) = 1956.30969407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) : 0.1903638E+03 (-0.1852701E+03)
number of electron 169.9999935 magnetization
augmentation part 52.6961462 magnetization
Broyden mixing:
rms(total) = 0.45184E+02 rms(broyden)= 0.45183E+02
rms(prec ) = 0.45825E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9771
1.5207 0.9063 0.5043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -1661.89635033
-Hartree energ DENC = -11731.02754294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 780.71700234
PAW double counting = 24410502.87960547-24410932.22791927
entropy T*S EENTRO = 0.00497831
eigenvalues EBANDS = -2580.61523210
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2146.67503858 eV
energy without entropy = 2146.67006027 energy(sigma->0) = 2146.67337914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1644
total energy-change (2. order) : 0.6910898E+02 (-0.7940751E+02)
number of electron 169.9999803 magnetization
augmentation part 53.8812105 magnetization
Broyden mixing:
rms(total) = 0.10849E+02 rms(broyden)= 0.10845E+02
rms(prec ) = 0.11098E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8492
1.5441 0.9714 0.6570 0.2243
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -1661.89635033
-Hartree energ DENC = -11694.28866548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 781.34087906
PAW double counting = 21465325.52574579-21465744.49180501
entropy T*S EENTRO = -0.03525630
eigenvalues EBANDS = -2559.21102931
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2215.78401552 eV
energy without entropy = 2215.81927182 energy(sigma->0) = 2215.79576762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1452
total energy-change (2. order) : 0.9338439E+00 (-0.2100956E+02)
number of electron 169.9999893 magnetization
augmentation part 53.4224660 magnetization
Broyden mixing:
rms(total) = 0.17232E+02 rms(broyden)= 0.17231E+02
rms(prec ) = 0.17398E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8749
1.7062 1.1328 0.5108 0.5108 0.5142
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -1661.89635033
-Hartree energ DENC = -11675.06491621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 783.78949627
PAW double counting = 21703326.99898248-21703742.61713953
entropy T*S EENTRO = -0.05245870
eigenvalues EBANDS = -2583.28025163
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2216.71785943 eV
energy without entropy = 2216.77031813 energy(sigma->0) = 2216.73534566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) :-0.2727167E+02 (-0.1971575E+02)
number of electron 169.9999842 magnetization
augmentation part 52.4280728 magnetization
Broyden mixing:
rms(total) = 0.23548E+02 rms(broyden)= 0.23548E+02
rms(prec ) = 0.23997E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8454
1.7989 1.4346 0.6267 0.6267 0.4090 0.1766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -1661.89635033
-Hartree energ DENC = -11740.56993576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 785.04969771
PAW double counting = 22542023.05939140-22542443.52370966
entropy T*S EENTRO = 0.00257417
eigenvalues EBANDS = -2541.51597139
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2189.44619325 eV
energy without entropy = 2189.44361907 energy(sigma->0) = 2189.44533519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1320
total energy-change (2. order) : 0.2397145E+02 (-0.4902084E+01)
number of electron 169.9999821 magnetization
augmentation part 53.3520196 magnetization
Broyden mixing:
rms(total) = 0.45198E+01 rms(broyden)= 0.45187E+01
rms(prec ) = 0.47469E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8052
2.1446 1.2954 0.5467 0.5467 0.5761 0.2889 0.2379
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -1661.89635033
-Hartree energ DENC = -11729.66882477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 784.40869868
PAW double counting = 23540762.80315350-23541190.95934942
entropy T*S EENTRO = 0.02087202
eigenvalues EBANDS = -2520.13105577
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2213.41764100 eV
energy without entropy = 2213.39676898 energy(sigma->0) = 2213.41068366
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) : 0.9942841E+01 (-0.1265010E+01)
number of electron 169.9999845 magnetization
augmentation part 52.7130390 magnetization
Broyden mixing:
rms(total) = 0.44355E+01 rms(broyden)= 0.44350E+01
rms(prec ) = 0.45504E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8064
2.3380 1.2682 0.6414 0.6414 0.4907 0.4907 0.3687 0.2121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -1661.89635033
-Hartree energ DENC = -11730.38857608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 786.58258465
PAW double counting = 23927979.79110153-23928405.97312956
entropy T*S EENTRO = 0.03276458
eigenvalues EBANDS = -2513.62840952
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2223.36048237 eV
energy without entropy = 2223.32771779 energy(sigma->0) = 2223.34956084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------