vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2023.05.13 23:24:48
running on 6 total cores
distrk: each k-point on 6 cores, 1 groups
distr: one band on NCORE= 1 cores, 6 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 240
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.41 0.73 0.32
NPAR = 6
POTCAR: PAW_PBE Sn_d 06Sep2000
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| For optimal performance we recommend to set |
| NCORE = 2 up to number-of-cores-per-socket |
| NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). |
| This setting can greatly improve the performance of VASP for DFT. |
| The default, NCORE=1 might be grossly inefficient on modern |
| multi-core architectures or massively parallel machines. Do your |
| own testing! More info at https://www.vasp.at/wiki/index.php/NCORE |
| Unfortunately you need to use the default for GW and RPA |
| calculations (for HF NCORE is supported but not extensively tested |
| yet). |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Sn_d 06Sep2000
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 15.12
optimisation between [QCUT,QGAM] = [ 10.13, 20.41] = [ 28.73,116.64] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
2 7 10.129 5.880 0.15E-03 0.14E-04 0.57E-07
2 7 10.129 7.804 0.33E-03 0.17E-03 0.10E-06
0 8 10.129 20.557 0.11E-03 0.15E-03 0.82E-07
0 8 10.129 9.400 0.14E-03 0.19E-03 0.10E-06
1 8 10.129 94.178 0.28E-03 0.18E-03 0.13E-06
1 8 10.129 56.401 0.27E-03 0.17E-03 0.13E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Sn_d 06Sep2000 :
energy of atom 1 EATOM=-1893.1092
kinetic energy error for atom= 0.0047 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.649 0.609 0.066- 20 1.28 22 1.47 4 1.51 16 1.86 9 2.47 5 3.34
2 0.782 0.841 0.287- 5 1.46 6 2.68
3 0.511 0.781 0.519- 10 1.86 13 2.41 15 2.48
4 0.531 0.413 0.123- 16 1.50 1 1.51 20 1.75 22 1.78 5 2.72
5 0.827 0.591 0.242- 2 1.46 21 1.91 8 2.38 4 2.72 6 3.23 1 3.34
6 0.024 0.210 0.378- 17 1.44 13 2.36 2 2.68 5 3.23
7 0.723 0.995 0.922-
8 0.972 0.176 0.179- 5 2.38
9 0.482 0.032 1.000- 16 1.48 1 2.47
10 0.825 0.561 0.498- 3 1.86
11 0.344 0.713 0.722- 19 1.11 18 1.64
12 0.494 0.305 0.726- 19 1.12
13 0.294 0.610 0.409- 6 2.36 3 2.41
14 0.253 0.501 0.818- 19 1.54
15 0.469 0.327 0.585- 3 2.48
16 0.575 0.225 0.058- 9 1.48 20 1.49 4 1.50 1 1.86
17 0.856 0.079 0.434- 6 1.44
18 0.619 0.644 0.773- 19 1.61 11 1.64
19 0.350 0.487 0.738- 11 1.11 12 1.12 14 1.54 18 1.61
20 0.441 0.492 0.033- 1 1.28 16 1.49 4 1.75
21 0.430 0.528 0.249- 5 1.91
22 0.351 0.685 0.075- 1 1.47 4 1.78
-----------------------------------------------------------------------------
| |
| 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)
0.648913940 0.609261740 0.065724310
0.781625810 0.840961690 0.286941190
0.511405370 0.781147400 0.519244600
0.530783770 0.413323840 0.123087810
0.826607130 0.590700720 0.241673720
0.024241430 0.210014870 0.378129810
0.723420980 0.994741110 0.921914350
0.972422460 0.175935390 0.179450730
0.481717340 0.032040610 0.999621490
0.824603790 0.560652550 0.497746240
0.343776440 0.712607960 0.721602510
0.494463870 0.304816660 0.726432870
0.294314480 0.610234570 0.409427010
0.252863620 0.501248030 0.817831380
0.469324480 0.327191690 0.585073340
0.574678210 0.224575770 0.058280530
0.855717170 0.078908780 0.433770010
0.618661750 0.643547540 0.772582870
0.349994670 0.487010390 0.737859950
0.440596180 0.491535590 0.032808050
0.429881620 0.528358430 0.248683880
0.350705450 0.685159740 0.074898060
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)
0.64891394 0.60926174 0.06572431
0.78162581 0.84096169 0.28694119
0.51140537 0.78114740 0.51924460
0.53078377 0.41332384 0.12308781
0.82660713 0.59070072 0.24167372
0.02424143 0.21001487 0.37812981
0.72342098 0.99474111 0.92191435
0.97242246 0.17593539 0.17945073
0.48171734 0.03204061 0.99962149
0.82460379 0.56065255 0.49774624
0.34377644 0.71260796 0.72160251
0.49446387 0.30481666 0.72643287
0.29431448 0.61023457 0.40942701
0.25286362 0.50124803 0.81783138
0.46932448 0.32719169 0.58507334
0.57467821 0.22457577 0.05828053
0.85571717 0.07890878 0.43377001
0.61866175 0.64354754 0.77258287
0.34999467 0.48701039 0.73785995
0.44059618 0.49153559 0.03280805
0.42988162 0.52835843 0.24868388
0.35070545 0.68515974 0.07489806
position of ions in cartesian coordinates (Angst):
3.07408054 2.88623736 1.20753697
3.70277250 3.98386259 5.27190162
2.42266532 3.70050614 9.53995642
2.51446603 1.95802663 2.26146279
3.91586116 2.79830880 4.44021326
0.11483820 0.99489714 6.94728825
3.42704051 4.71235722 16.93811109
4.60662775 0.83345344 3.29700519
2.28202510 0.15178502 18.36580573
3.90637080 2.65596251 9.14497221
1.62856182 3.37581631 13.25782973
2.34240886 1.44399882 13.34657678
1.39424716 2.89084592 7.52230419
1.19788324 2.37454726 15.02581967
2.22331678 1.54999538 10.74941206
2.72240584 1.06387606 1.07077419
4.05376328 0.37381220 7.96955229
2.93076775 3.04865845 14.19447965
1.65801925 2.30709971 13.55652377
2.08722307 2.32853680 0.60277443
2.03646530 2.50297654 4.56900924
1.66138641 3.24578668 1.37608408
--------------------------------------------------------------------------------------------------------
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 53164. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3220. 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 1356
Maximum index for augmentation-charges 926 (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 : 1212
total energy-change (2. order) : 0.2408725E+04 (-0.7086407E+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 = -4161.03280968
-Hartree energ DENC = -11824.21359023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 746.12995973
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.00334838
eigenvalues EBANDS = 127.58300241
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2408.72500790 eV
energy without entropy = 2408.72165952 energy(sigma->0) = 2408.72389177
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1140
total energy-change (2. order) :-0.1944003E+04 (-0.1878547E+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 = -4161.03280968
-Hartree energ DENC = -11824.21359023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 746.12995973
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.00499126
eigenvalues EBANDS = -1816.42148168
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 464.72216668 eV
energy without entropy = 464.71717542 energy(sigma->0) = 464.72050293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) :-0.4272391E+03 (-0.4098351E+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 = -4161.03280968
-Hartree energ DENC = -11824.21359023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 746.12995973
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.00770891
eigenvalues EBANDS = -2243.66326143
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 37.48310459 eV
energy without entropy = 37.47539568 energy(sigma->0) = 37.48053495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) :-0.3908461E+02 (-0.3709166E+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 = -4161.03280968
-Hartree energ DENC = -11824.21359023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 746.12995973
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.03506814
eigenvalues EBANDS = -2282.77523219
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1.60150695 eV
energy without entropy = -1.63657508 energy(sigma->0) = -1.61319633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1464
total energy-change (2. order) :-0.1960870E+01 (-0.1948152E+01)
number of electron 170.0000078 magnetization
augmentation part 54.3074931 magnetization
Broyden mixing:
rms(total) = 0.56899E+01 rms(broyden)= 0.56840E+01
rms(prec ) = 0.59941E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -4161.03280968
-Hartree energ DENC = -11824.21359023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 746.12995973
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.03809259
eigenvalues EBANDS = -2284.73912687
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3.56237718 eV
energy without entropy = -3.60046977 energy(sigma->0) = -3.57507471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1668
total energy-change (2. order) : 0.9291855E+01 (-0.1203773E+02)
number of electron 170.0000051 magnetization
augmentation part 50.4265848 magnetization
Broyden mixing:
rms(total) = 0.50362E+01 rms(broyden)= 0.50295E+01
rms(prec ) = 0.60545E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6164
0.6164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -4161.03280968
-Hartree energ DENC = -11895.95507094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 756.75118753
PAW double counting = 22123.60831246 -22398.10675998
entropy T*S EENTRO = 0.00625173
eigenvalues EBANDS = -2188.38213035
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 5.72947788 eV
energy without entropy = 5.72322614 energy(sigma->0) = 5.72739396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1428
total energy-change (2. order) :-0.4796180E+01 (-0.1528520E+02)
number of electron 170.0000077 magnetization
augmentation part 52.2815275 magnetization
Broyden mixing:
rms(total) = 0.45114E+01 rms(broyden)= 0.45046E+01
rms(prec ) = 0.63282E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5840
0.8699 0.2982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -4161.03280968
-Hartree energ DENC = -11948.70315404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 753.57483635
PAW double counting = 25860.21482360 -26154.99628871
entropy T*S EENTRO = 0.01738098
eigenvalues EBANDS = -2116.98198802
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.93329757 eV
energy without entropy = 0.91591659 energy(sigma->0) = 0.92750391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1362
total energy-change (2. order) :-0.6879420E+00 (-0.1583760E+02)
number of electron 170.0000025 magnetization
augmentation part 50.9371543 magnetization
Broyden mixing:
rms(total) = 0.39610E+01 rms(broyden)= 0.39529E+01
rms(prec ) = 0.50920E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6129
1.2788 0.3069 0.2529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -4161.03280968
-Hartree energ DENC = -11871.96148221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 753.53925497
PAW double counting = 29103.53559462 -29410.59833208
entropy T*S EENTRO = 0.01306960
eigenvalues EBANDS = -2182.09043672
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.24535560 eV
energy without entropy = 0.23228600 energy(sigma->0) = 0.24099907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1296
total energy-change (2. order) : 0.1435563E+02 (-0.5078137E+01)
number of electron 170.0000110 magnetization
augmentation part 52.2591245 magnetization
Broyden mixing:
rms(total) = 0.32989E+01 rms(broyden)= 0.32937E+01
rms(prec ) = 0.43681E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6003
1.5292 0.3459 0.3459 0.1802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -4161.03280968
-Hartree energ DENC = -11874.95829919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 752.08027793
PAW double counting = 32589.84682531 -32911.66583647
entropy T*S EENTRO = -0.06655782
eigenvalues EBANDS = -2148.44311306
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 14.60098411 eV
energy without entropy = 14.66754193 energy(sigma->0) = 14.62317005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1572
total energy-change (2. order) : 0.5920760E+01 (-0.8838336E+01)
number of electron 170.0000014 magnetization
augmentation part 51.5664138 magnetization
Broyden mixing:
rms(total) = 0.24761E+01 rms(broyden)= 0.24681E+01
rms(prec ) = 0.31540E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6183
1.8887 0.3884 0.3205 0.3205 0.1736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -4161.03280968
-Hartree energ DENC = -11864.51115060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 752.42614363
PAW double counting = 35004.94169476 -35333.96110103
entropy T*S EENTRO = -0.02574923
eigenvalues EBANDS = -2146.15578108
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 20.52174386 eV
energy without entropy = 20.54749309 energy(sigma->0) = 20.53032694
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1488
total energy-change (2. order) :-0.2066890E+01 (-0.5225273E+01)
number of electron 170.0000111 magnetization
augmentation part 51.7609625 magnetization
Broyden mixing:
rms(total) = 0.30071E+01 rms(broyden)= 0.30016E+01
rms(prec ) = 0.37100E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6113
2.1516 0.5325 0.3165 0.3165 0.1965 0.1542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -4161.03280968
-Hartree energ DENC = -11849.45657816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 752.39325426
PAW double counting = 37900.68996492 -38238.14600815
entropy T*S EENTRO = 0.01172133
eigenvalues EBANDS = -2154.84518805
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 18.45485356 eV
energy without entropy = 18.44313223 energy(sigma->0) = 18.45094645
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1230
total energy-change (2. order) : 0.7109392E+01 (-0.4309826E+01)
number of electron 170.0000065 magnetization
augmentation part 51.6951414 magnetization
Broyden mixing:
rms(total) = 0.16920E+01 rms(broyden)= 0.16838E+01
rms(prec ) = 0.20009E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6082
2.2852 0.5442 0.5442 0.2659 0.2659 0.2040 0.1481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -4161.03280968
-Hartree energ DENC = -11852.69850455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 752.49445339
PAW double counting = 40062.00252043 -40405.56650609
entropy T*S EENTRO = -0.00157295
eigenvalues EBANDS = -2138.47383179
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 25.56424585 eV
energy without entropy = 25.56581880 energy(sigma->0) = 25.56477017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1350
total energy-change (2. order) : 0.3566723E-01 (-0.1140195E+01)
number of electron 170.0000079 magnetization
augmentation part 51.7329237 magnetization
Broyden mixing:
rms(total) = 0.23284E+01 rms(broyden)= 0.23219E+01
rms(prec ) = 0.30213E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5652
2.3346 0.5924 0.5924 0.2762 0.2762 0.2000 0.1481 0.1015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -4161.03280968
-Hartree energ DENC = -11848.28675115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 752.57839655
PAW double counting = 40894.89725569 -41239.47653700
entropy T*S EENTRO = -0.01194905
eigenvalues EBANDS = -2141.90818937
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 25.59991308 eV
energy without entropy = 25.61186213 energy(sigma->0) = 25.60389610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1398
total energy-change (2. order) : 0.1817176E+01 (-0.1345788E+01)
number of electron 170.0000093 magnetization
augmentation part 51.5938395 magnetization
Broyden mixing:
rms(total) = 0.89006E+00 rms(broyden)= 0.87941E+00
rms(prec ) = 0.10800E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5353
2.3553 0.6073 0.6073 0.2875 0.2875 0.2177 0.2177 0.1364 0.1015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -4161.03280968
-Hartree energ DENC = -11848.67846864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 752.62223406
PAW double counting = 41219.25557419 -41564.13401390
entropy T*S EENTRO = -0.01583097
eigenvalues EBANDS = -2139.44009346
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 27.41708869 eV
energy without entropy = 27.43291966 energy(sigma->0) = 27.42236568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1368
total energy-change (2. order) : 0.3080986E+00 (-0.3951193E-01)
number of electron 170.0000081 magnetization
augmentation part 51.5510962 magnetization
Broyden mixing:
rms(total) = 0.63157E+00 rms(broyden)= 0.62952E+00
rms(prec ) = 0.73730E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5331
2.3599 0.4901 0.4901 0.4952 0.4952 0.2750 0.2750 0.2046 0.1411 0.1045
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -4161.03280968
-Hartree energ DENC = -11841.92785879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 752.42225871
PAW double counting = 41334.06690943 -41678.99619923
entropy T*S EENTRO = -0.02990759
eigenvalues EBANDS = -2145.61770270
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 27.72518724 eV
energy without entropy = 27.75509484 energy(sigma->0) = 27.73515644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------