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 22:59:41
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 0.574 0.246 0.849- 7 0.31 12 1.17 5 2.46 2 2.94 2 3.14
2 0.308 0.719 0.772- 5 1.44 15 2.37 1 2.94 1 3.14
3 0.944 0.864 0.362- 9 1.22 4 1.23 14 1.71 18 2.03
4 0.756 0.889 0.408- 18 1.19 3 1.23 9 1.66 14 1.96 16 2.29 19 2.55
5 0.234 0.428 0.760- 2 1.44 17 1.46 15 1.63 7 2.31 1 2.46
6 0.131 0.140 0.007- 10 1.18 8 2.52
7 0.515 0.266 0.854- 1 0.31 12 1.38 5 2.31
8 0.206 0.671 0.068- 6 2.52
9 0.795 0.021 0.325- 14 1.04 3 1.22 4 1.66
10 0.969 0.308 0.984- 6 1.18
11 0.215 0.534 0.241- 20 1.15
12 0.756 0.175 0.888- 1 1.17 7 1.38
13 0.636 0.723 0.190-
14 0.660 0.868 0.304- 19 0.94 9 1.04 3 1.71 4 1.96
15 0.462 0.341 0.697- 21 1.21 5 1.63 2 2.37
16 0.835 0.288 0.475- 18 1.27 4 2.29
17 0.975 0.309 0.729- 5 1.46
18 0.821 0.027 0.459- 4 1.19 16 1.27 3 2.03
19 0.471 0.828 0.291- 14 0.94 4 2.55
20 0.409 0.440 0.270- 11 1.15
21 0.679 0.433 0.672- 15 1.21
22 0.403 0.285 0.377-
-----------------------------------------------------------------------------
| |
| 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)
0.574412220 0.245965530 0.849227020
0.307537360 0.718623090 0.771616090
0.943588040 0.864091290 0.361552050
0.756387500 0.888638340 0.407716300
0.234230570 0.428280790 0.759724080
0.130833400 0.139860290 0.006626600
0.515181840 0.266231430 0.853637020
0.206496040 0.670790850 0.068182430
0.795399930 0.020898950 0.324820060
0.969148240 0.308402450 0.984420290
0.214944960 0.533935080 0.241103520
0.756293080 0.174677830 0.888172580
0.636017170 0.722587460 0.190244430
0.659688040 0.867754780 0.304314140
0.461603860 0.341207750 0.696652160
0.835053110 0.288245360 0.475100180
0.975323290 0.309112560 0.729039830
0.821287080 0.027022770 0.458969610
0.471264740 0.828420310 0.291341540
0.408733420 0.440180900 0.270237240
0.678794850 0.432707740 0.671766180
0.402501900 0.285366290 0.376831320
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)
0.57441222 0.24596553 0.84922702
0.30753736 0.71862309 0.77161609
0.94358804 0.86409129 0.36155205
0.75638750 0.88863834 0.40771630
0.23423057 0.42828079 0.75972408
0.13083340 0.13986029 0.00662660
0.51518184 0.26623143 0.85363702
0.20649604 0.67079085 0.06818243
0.79539993 0.02089895 0.32482006
0.96914824 0.30840245 0.98442029
0.21494496 0.53393508 0.24110352
0.75629308 0.17467783 0.88817258
0.63601717 0.72258746 0.19024443
0.65968804 0.86775478 0.30431414
0.46160386 0.34120775 0.69665216
0.83505311 0.28824536 0.47510018
0.97532329 0.30911256 0.72903983
0.82128708 0.02702277 0.45896961
0.47126474 0.82842031 0.29134154
0.40873342 0.44018090 0.27023724
0.67879485 0.43270774 0.67176618
0.40250190 0.28536629 0.37683132
position of ions in cartesian coordinates (Angst):
2.72114578 1.16520513 15.60264422
1.45688751 3.40431161 14.17671723
4.47003131 4.09343375 6.64270904
3.58321181 4.20971975 7.49087373
1.10961345 2.02888174 13.95822819
0.61979314 0.66255596 0.12174893
2.44055548 1.26121017 15.68366810
0.97822750 3.17771737 1.25269942
3.76802423 0.09900397 5.96784101
4.59111688 1.46098567 18.08651773
1.01825231 2.52939464 4.42973711
3.58276452 0.82749604 16.31818165
3.01298506 3.42309190 3.49531525
3.12512036 4.11078869 5.59109066
2.18674212 1.61639324 12.79942294
3.95587205 1.36549610 8.72890158
4.62036976 1.46434966 13.39447383
3.89065865 0.12801416 8.43253849
2.23250831 3.92445068 5.35274819
1.93628057 2.08525577 4.96500395
3.21563448 2.04985340 12.34219880
1.90676018 1.35185716 6.92343140
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 7491
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 7480
k-point 3 : 0.0000 0.3333 0.0000 plane waves: 7480
k-point 4 : 0.3333 0.3333 0.0000 plane waves: 7485
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 7485
maximum and minimum number of plane-waves per node : 7491 7480
maximum number of plane-waves: 7491
maximum index in each direction:
IXMAX= 8 IYMAX= 7 IZMAX= 29
IXMIN= -8 IYMIN= -8 IZMIN= -29
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 36 to avoid them
WARNING: aliasing errors must be expected set NGY to 32 to avoid them
WARNING: aliasing errors must be expected set NGZ to 120 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 53163. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3219. kBytes
fftplans : 2549. kBytes
grid : 6543. kBytes
one-center: 342. kBytes
wavefun : 10510. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 15 NGY = 15 NGZ = 59
(NGX = 48 NGY = 48 NGZ =180)
gives a total of 13275 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 170.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1356
Maximum index for augmentation-charges 938 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.238
Maximum number of real-space cells 4x 4x 1
Maximum number of reciprocal cells 2x 2x 6
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1320
total energy-change (2. order) : 0.4821775E+04 (-0.7758949E+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 = 654.82601879
-Hartree energ DENC = -13644.76836829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 780.15284429
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.00866472
eigenvalues EBANDS = -488.68238233
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4821.77454503 eV
energy without entropy = 4821.78320975 energy(sigma->0) = 4821.77743327
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1224
total energy-change (2. order) :-0.2252224E+04 (-0.2161986E+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 = 654.82601879
-Hartree energ DENC = -13644.76836829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 780.15284429
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.02560736
eigenvalues EBANDS = -2740.88905119
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2569.55093354 eV
energy without entropy = 2569.57654089 energy(sigma->0) = 2569.55946932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1314
total energy-change (2. order) :-0.4946697E+03 (-0.4827727E+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 = 654.82601879
-Hartree energ DENC = -13644.76836829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 780.15284429
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.01382668
eigenvalues EBANDS = -3235.57058156
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2074.88118385 eV
energy without entropy = 2074.89501053 energy(sigma->0) = 2074.88579274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) :-0.3830147E+02 (-0.3731653E+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 = 654.82601879
-Hartree energ DENC = -13644.76836829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 780.15284429
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.01178053
eigenvalues EBANDS = -3273.89765867
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2036.57971394 eV
energy without entropy = 2036.56793341 energy(sigma->0) = 2036.57578710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1500
total energy-change (2. order) :-0.2016779E+01 (-0.2006724E+01)
number of electron 169.9999703 magnetization
augmentation part 56.4542977 magnetization
Broyden mixing:
rms(total) = 0.31332E+03 rms(broyden)= 0.31332E+03
rms(prec ) = 0.31333E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 654.82601879
-Hartree energ DENC = -13644.76836829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 780.15284429
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.00886306
eigenvalues EBANDS = -3275.91152028
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2034.56293487 eV
energy without entropy = 2034.55407181 energy(sigma->0) = 2034.55998052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1494
total energy-change (2. order) : 0.6475622E+02 (-0.2632573E+02)
number of electron 169.9999731 magnetization
augmentation part 52.6743154 magnetization
Broyden mixing:
rms(total) = 0.14592E+03 rms(broyden)= 0.14592E+03
rms(prec ) = 0.14597E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8546
1.8546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 654.82601879
-Hartree energ DENC = -14026.20368301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 800.70007251
PAW double counting = 6615719.40449231 -6616060.95736428
entropy T*S EENTRO = -0.00629471
eigenvalues EBANDS = -2757.28458424
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2099.31915447 eV
energy without entropy = 2099.32544917 energy(sigma->0) = 2099.32125270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.3260514E+03 (-0.2528615E+03)
number of electron 169.9999737 magnetization
augmentation part 51.2138580 magnetization
Broyden mixing:
rms(total) = 0.12753E+02 rms(broyden)= 0.12748E+02
rms(prec ) = 0.17217E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3325
0.9010 1.7639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 654.82601879
-Hartree energ DENC = -14320.60099628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 799.16343645
PAW double counting = 22797860.50780378-22798345.90098467
entropy T*S EENTRO = -0.00929665
eigenvalues EBANDS = -2643.55868387
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1773.26779463 eV
energy without entropy = 1773.27709129 energy(sigma->0) = 1773.27089352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1806
total energy-change (2. order) : 0.3237100E+03 (-0.4276119E+03)
number of electron 169.9999797 magnetization
augmentation part 52.9456021 magnetization
Broyden mixing:
rms(total) = 0.19137E+02 rms(broyden)= 0.19136E+02
rms(prec ) = 0.19819E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0076
1.6255 0.9859 0.4116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 654.82601879
-Hartree energ DENC = -13820.30356535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 787.45135251
PAW double counting = 21890162.35909746-21890630.22487506
entropy T*S EENTRO = 0.03584334
eigenvalues EBANDS = -2826.00659209
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2096.97777669 eV
energy without entropy = 2096.94193335 energy(sigma->0) = 2096.96582891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1404
total energy-change (2. order) : 0.4161089E+02 (-0.1284966E+03)
number of electron 169.9999713 magnetization
augmentation part 53.8460674 magnetization
Broyden mixing:
rms(total) = 0.92224E+01 rms(broyden)= 0.92163E+01
rms(prec ) = 0.96046E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9862
1.7971 1.0921 0.5279 0.5279
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 654.82601879
-Hartree energ DENC = -13699.85768961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 786.97277650
PAW double counting = 20482095.15021912-20482558.47151798
entropy T*S EENTRO = 0.01348358
eigenvalues EBANDS = -2908.88511599
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2138.58867150 eV
energy without entropy = 2138.57518792 energy(sigma->0) = 2138.58417697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1524
total energy-change (2. order) :-0.1771939E+02 (-0.5766206E+02)
number of electron 169.9999763 magnetization
augmentation part 53.2776494 magnetization
Broyden mixing:
rms(total) = 0.16983E+02 rms(broyden)= 0.16982E+02
rms(prec ) = 0.17167E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8972
1.9884 1.0768 0.5625 0.5625 0.2958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 654.82601879
-Hartree energ DENC = -13789.52881085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 790.64979797
PAW double counting = 21273222.55922182-21273697.76030202
entropy T*S EENTRO = -0.00612946
eigenvalues EBANDS = -2828.71100809
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2120.86928525 eV
energy without entropy = 2120.87541471 energy(sigma->0) = 2120.87132840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1374
total energy-change (2. order) : 0.9032755E+01 (-0.6189676E+01)
number of electron 169.9999724 magnetization
augmentation part 54.1734322 magnetization
Broyden mixing:
rms(total) = 0.53021E+01 rms(broyden)= 0.53003E+01
rms(prec ) = 0.56062E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7705
2.0086 1.0795 0.5809 0.5809 0.2541 0.1189
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 654.82601879
-Hartree energ DENC = -13819.71189743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 792.06774807
PAW double counting = 22061544.45633142-22062026.78082428
entropy T*S EENTRO = -0.03184959
eigenvalues EBANDS = -2783.76398403
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2129.90204005 eV
energy without entropy = 2129.93388964 energy(sigma->0) = 2129.91265658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) : 0.3866658E+01 (-0.8659154E+00)
number of electron 169.9999739 magnetization
augmentation part 53.7548810 magnetization
Broyden mixing:
rms(total) = 0.74685E+01 rms(broyden)= 0.74682E+01
rms(prec ) = 0.75908E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7304
2.0621 1.0495 0.5528 0.5528 0.3006 0.2974 0.2974
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 654.82601879
-Hartree energ DENC = -13834.96306939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 793.13211604
PAW double counting = 22134821.39051127-22135304.06113637
entropy T*S EENTRO = -0.00398735
eigenvalues EBANDS = -2765.39225249
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2133.76869760 eV
energy without entropy = 2133.77268495 energy(sigma->0) = 2133.77002672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1476
total energy-change (2. order) :-0.5213015E+01 (-0.5652598E+00)
number of electron 169.9999730 magnetization
augmentation part 54.2084526 magnetization
Broyden mixing:
rms(total) = 0.44238E+01 rms(broyden)= 0.44232E+01
rms(prec ) = 0.49149E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7673
2.1690 1.0326 0.6321 0.6321 0.5509 0.5509 0.3721 0.1989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 654.82601879
-Hartree energ DENC = -13817.60992645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 792.18395050
PAW double counting = 22331314.88800753-22331798.76829829
entropy T*S EENTRO = -0.01448341
eigenvalues EBANDS = -2785.79008319
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2128.55568257 eV
energy without entropy = 2128.57016598 energy(sigma->0) = 2128.56051037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1428
total energy-change (2. order) :-0.2093553E+01 (-0.4901151E+01)
number of electron 169.9999719 magnetization
augmentation part 53.8354774 magnetization
Broyden mixing:
rms(total) = 0.58483E+01 rms(broyden)= 0.58476E+01
rms(prec ) = 0.61484E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8070
2.2406 1.0149 1.0149 0.9575 0.4838 0.4838 0.4244 0.4244 0.2184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 654.82601879
-Hartree energ DENC = -13823.51684406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 793.14814543
PAW double counting = 23083098.25838085-23083583.71195509
entropy T*S EENTRO = 0.01161134
eigenvalues EBANDS = -2781.39372467
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2126.46212968 eV
energy without entropy = 2126.45051834 energy(sigma->0) = 2126.45825923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) : 0.8005063E+01 (-0.7703090E+00)
number of electron 169.9999762 magnetization
augmentation part 53.0173407 magnetization
Broyden mixing:
rms(total) = 0.51465E+01 rms(broyden)= 0.51451E+01
rms(prec ) = 0.53665E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8055
2.0307 1.2859 1.2859 1.1563 0.5040 0.5040 0.3672 0.3672 0.3397 0.2146
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 654.82601879
-Hartree energ DENC = -13855.84881891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 795.50051848
PAW double counting = 23661320.30645896-23661808.43003611
entropy T*S EENTRO = 0.00588151
eigenvalues EBANDS = -2740.73332704
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2134.46719278 eV
energy without entropy = 2134.46131126 energy(sigma->0) = 2134.46523227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1488
total energy-change (2. order) :-0.3031977E+01 (-0.2522804E+01)
number of electron 169.9999716 magnetization
augmentation part 53.7503417 magnetization
Broyden mixing:
rms(total) = 0.68157E+01 rms(broyden)= 0.68150E+01
rms(prec ) = 0.70376E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8811
2.1732 2.1732 1.0467 1.0467 0.7253 0.5882 0.5882 0.4318 0.4318 0.2625
0.2246
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 654.82601879
-Hartree energ DENC = -13841.18742414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 794.13295858
PAW double counting = 23422057.38082851-23422544.33585649
entropy T*S EENTRO = 0.01755425
eigenvalues EBANDS = -2758.23936039
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2131.43521621 eV
energy without entropy = 2131.41766196 energy(sigma->0) = 2131.42936479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1572
total energy-change (2. order) : 0.5935971E+01 (-0.1897808E+01)
number of electron 169.9999730 magnetization
augmentation part 52.2268465 magnetization
Broyden mixing:
rms(total) = 0.80916E+01 rms(broyden)= 0.80904E+01
rms(prec ) = 0.84221E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7996
2.4560 1.3516 1.3516 1.0467 0.6225 0.6225 0.6081 0.4360 0.4360 0.2735
0.2201 0.1701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 654.82601879
-Hartree energ DENC = -13894.04454537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 798.30729874
PAW double counting = 24099556.39419024-24100045.73978021
entropy T*S EENTRO = -0.01793073
eigenvalues EBANDS = -2701.19456131
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2137.37118724 eV
energy without entropy = 2137.38911797 energy(sigma->0) = 2137.37716415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------