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 0.060 0.499 0.226- 21 0.77 2 1.41 16 2.40
2 0.004 0.633 0.159- 21 0.79 1 1.41 16 2.26
3 0.967 0.503 0.698- 6 1.48 20 1.69 10 1.76 17 1.80 12 1.82 14 1.85 7 2.12 4 2.86
6 3.26 4 3.30
4 0.374 0.063 0.716- 7 1.74 17 2.00 6 2.06 18 2.09 14 2.19 20 2.41 8 2.45 10 2.51
6 2.85 3 2.86 3 3.30
5 0.971 0.995 0.944- 15 1.41
6 0.960 0.191 0.705- 14 1.15 20 1.17 3 1.48 18 1.73 4 2.06 7 2.35 10 2.51 12 2.56
4 2.85 3 3.26
7 0.383 0.423 0.734- 17 1.45 12 1.70 4 1.74 3 2.12 6 2.35
8 0.494 0.715 0.622- 12 1.24 17 1.50 4 2.45
9 0.555 0.138 0.558-
10 0.084 0.754 0.634- 17 1.52 3 1.76 6 2.51 4 2.51
11 0.227 0.599 0.550-
12 0.602 0.577 0.673- 8 1.24 17 1.46 7 1.70 3 1.82 6 2.56
13 0.650 0.439 0.416- 19 1.44
14 0.771 0.190 0.665- 20 1.12 6 1.15 3 1.85 4 2.19
15 0.073 0.006 0.872- 5 1.41
16 0.065 0.179 0.124- 2 2.26 1 2.40
17 0.311 0.661 0.688- 7 1.45 12 1.46 8 1.50 10 1.52 3 1.80 4 2.00
18 0.014 0.962 0.776- 6 1.73 4 2.09
19 0.369 0.444 0.386- 13 1.44
20 0.986 0.222 0.642- 14 1.12 6 1.17 3 1.69 4 2.41
21 0.965 0.544 0.194- 1 0.77 2 0.79
22 0.470 0.351 0.042-
-----------------------------------------------------------------------------
| |
| 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)
0.059606050 0.499096700 0.225927550
0.004386670 0.633026310 0.158794540
0.966581410 0.503080130 0.697790750
0.374234520 0.062570400 0.716413640
0.971166000 0.995045610 0.943655760
0.960310000 0.190770250 0.704536200
0.382794070 0.422699620 0.733976500
0.494401100 0.714735050 0.622366900
0.555266310 0.137747490 0.558195460
0.083723750 0.754134190 0.634060530
0.226965510 0.599062870 0.549847560
0.602231080 0.576986070 0.672542610
0.649902550 0.439310610 0.416200270
0.771230490 0.190071780 0.665202040
0.072776030 0.006369730 0.871567000
0.065239120 0.178719910 0.124440740
0.311096190 0.660780090 0.687650080
0.014051570 0.961634730 0.776477340
0.369016290 0.443796200 0.385896420
0.986349140 0.221597750 0.641778310
0.965367630 0.544272180 0.193924820
0.470404980 0.350731290 0.041879340
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)
0.05960605 0.49909670 0.22592755
0.00438667 0.63302631 0.15879454
0.96658141 0.50308013 0.69779075
0.37423452 0.06257040 0.71641364
0.97116600 0.99504561 0.94365576
0.96031000 0.19077025 0.70453620
0.38279407 0.42269962 0.73397650
0.49440110 0.71473505 0.62236690
0.55526631 0.13774749 0.55819546
0.08372375 0.75413419 0.63406053
0.22696551 0.59906287 0.54984756
0.60223108 0.57698607 0.67254261
0.64990255 0.43931061 0.41620027
0.77123049 0.19007178 0.66520204
0.07277603 0.00636973 0.87156700
0.06523912 0.17871991 0.12444074
0.31109619 0.66078009 0.68765008
0.01405157 0.96163473 0.77647734
0.36901629 0.44379620 0.38589642
0.98634914 0.22159775 0.64177831
0.96536763 0.54427218 0.19392482
0.47040498 0.35073129 0.04187934
position of ions in cartesian coordinates (Angst):
0.28236995 2.36435582 4.15091265
0.02078084 2.99881655 2.91749397
4.57895712 2.38322641 12.82034198
1.77284996 0.29641288 13.16249587
4.60067556 4.71379972 17.33756080
4.54924775 0.90373018 12.94427451
1.81339886 2.00244223 13.48517408
2.34211150 3.38589291 11.43459769
2.63044643 0.65254705 10.25559122
0.39662201 3.57253727 11.64944194
1.07519690 2.83792256 10.10221726
2.85293123 2.73333880 12.35646396
3.07876385 2.08113297 7.64674767
3.65352706 0.90042134 12.22159743
0.34475970 0.03017513 16.01309131
0.30905533 0.84664447 2.28631985
1.47374665 3.13029370 12.63402988
0.06656608 4.55552336 14.26603181
1.74812980 2.10238242 7.08998231
4.67260219 1.04976837 11.79123886
4.57320711 2.57836427 3.56293418
2.22843540 1.66150882 0.76943906
--------------------------------------------------------------------------------------------------------
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 53161. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3217. 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 1363
Maximum index for augmentation-charges 932 (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 : 1224
total energy-change (2. order) : 0.2712477E+04 (-0.7309258E+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 = 10589.94913815
-Hartree energ DENC = -26145.22855358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 762.40803043
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.01538568
eigenvalues EBANDS = -14.92204023
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2712.47705774 eV
energy without entropy = 2712.46167206 energy(sigma->0) = 2712.47192918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1188
total energy-change (2. order) :-0.2078926E+04 (-0.1993302E+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 = 10589.94913815
-Hartree energ DENC = -26145.22855358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 762.40803043
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.02372354
eigenvalues EBANDS = -2093.80850459
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 633.55148416 eV
energy without entropy = 633.57520770 energy(sigma->0) = 633.55939201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1194
total energy-change (2. order) :-0.4643962E+03 (-0.4480320E+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 = 10589.94913815
-Hartree energ DENC = -26145.22855358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 762.40803043
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.02151668
eigenvalues EBANDS = -2558.20694485
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 169.15525076 eV
energy without entropy = 169.17676744 energy(sigma->0) = 169.16242298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1248
total energy-change (2. order) :-0.4563960E+02 (-0.4380402E+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 = 10589.94913815
-Hartree energ DENC = -26145.22855358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 762.40803043
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.07216514
eigenvalues EBANDS = -2603.79589223
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 123.51565492 eV
energy without entropy = 123.58782006 energy(sigma->0) = 123.53970997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1368
total energy-change (2. order) :-0.2787231E+01 (-0.2736744E+01)
number of electron 170.0000149 magnetization
augmentation part 53.5132361 magnetization
Broyden mixing:
rms(total) = 0.10935E+02 rms(broyden)= 0.10931E+02
rms(prec ) = 0.11152E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 10589.94913815
-Hartree energ DENC = -26145.22855358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 762.40803043
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.07065904
eigenvalues EBANDS = -2606.58462943
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 120.72842382 eV
energy without entropy = 120.79908286 energy(sigma->0) = 120.75197683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) :-0.7942382E+01 (-0.1609992E+02)
number of electron 170.0000144 magnetization
augmentation part 50.5117763 magnetization
Broyden mixing:
rms(total) = 0.78184E+01 rms(broyden)= 0.78139E+01
rms(prec ) = 0.88659E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0659
1.0659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 10589.94913815
-Hartree energ DENC = -26444.38458423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 774.24433154
PAW double counting = 33257.99946788 -33568.06012692
entropy T*S EENTRO = 0.00986296
eigenvalues EBANDS = -2265.81254452
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 112.78604195 eV
energy without entropy = 112.77617899 energy(sigma->0) = 112.78275430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1620
total energy-change (2. order) :-0.2108978E+02 (-0.3076712E+02)
number of electron 170.0000181 magnetization
augmentation part 51.5142302 magnetization
Broyden mixing:
rms(total) = 0.57614E+01 rms(broyden)= 0.57554E+01
rms(prec ) = 0.73240E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0713
1.7653 0.3772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 10589.94913815
-Hartree energ DENC = -26227.52398246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 771.79234737
PAW double counting = 47883.69179528 -48234.37054098
entropy T*S EENTRO = 0.03086828
eigenvalues EBANDS = -2460.71385664
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 91.69626608 eV
energy without entropy = 91.66539780 energy(sigma->0) = 91.68597665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1560
total energy-change (2. order) :-0.1129221E+02 (-0.2773634E+02)
number of electron 170.0000123 magnetization
augmentation part 51.3234872 magnetization
Broyden mixing:
rms(total) = 0.48343E+01 rms(broyden)= 0.48282E+01
rms(prec ) = 0.66223E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9170
1.9795 0.3858 0.3858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 10589.94913815
-Hartree energ DENC = -26470.30539278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 770.55675016
PAW double counting = 69864.52522978 -70261.84387816
entropy T*S EENTRO = 0.00297426
eigenvalues EBANDS = -2181.32126081
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 80.40405768 eV
energy without entropy = 80.40108342 energy(sigma->0) = 80.40306626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1548
total energy-change (2. order) : 0.5619608E+02 (-0.8773805E+01)
number of electron 170.0000107 magnetization
augmentation part 51.9195406 magnetization
Broyden mixing:
rms(total) = 0.31896E+01 rms(broyden)= 0.31844E+01
rms(prec ) = 0.39974E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8472
2.1202 0.4958 0.4958 0.2772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 10589.94913815
-Hartree energ DENC = -26200.05203336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 770.76326752
PAW double counting = 77058.62312753 -77467.90344528
entropy T*S EENTRO = 0.02446815
eigenvalues EBANDS = -2383.64488090
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 136.60013891 eV
energy without entropy = 136.57567075 energy(sigma->0) = 136.59198286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) : 0.1160295E+02 (-0.8172272E+01)
number of electron 170.0000146 magnetization
augmentation part 51.7552996 magnetization
Broyden mixing:
rms(total) = 0.23009E+01 rms(broyden)= 0.22945E+01
rms(prec ) = 0.32306E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8088
2.1795 0.6310 0.6310 0.3544 0.2479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 10589.94913815
-Hartree energ DENC = -26269.78473591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 771.70508069
PAW double counting = 81558.57927212 -81971.41630364
entropy T*S EENTRO = -0.01275737
eigenvalues EBANDS = -2299.65710664
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 148.20308449 eV
energy without entropy = 148.21584186 energy(sigma->0) = 148.20733695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1356
total energy-change (2. order) : 0.9935951E+01 (-0.1919539E+01)
number of electron 170.0000114 magnetization
augmentation part 50.7276032 magnetization
Broyden mixing:
rms(total) = 0.18644E+01 rms(broyden)= 0.18562E+01
rms(prec ) = 0.22466E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7410
2.2471 0.6640 0.6640 0.3629 0.3070 0.2010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 10589.94913815
-Hartree energ DENC = -26266.36622414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 772.47916536
PAW double counting = 83227.79577688 -83638.66533698
entropy T*S EENTRO = -0.01394120
eigenvalues EBANDS = -2295.88003953
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 158.13903564 eV
energy without entropy = 158.15297683 energy(sigma->0) = 158.14368270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1368
total energy-change (2. order) : 0.2691103E+01 (-0.2100192E+01)
number of electron 170.0000163 magnetization
augmentation part 50.8776625 magnetization
Broyden mixing:
rms(total) = 0.16867E+01 rms(broyden)= 0.16802E+01
rms(prec ) = 0.19864E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6892
2.2715 0.5692 0.5692 0.5731 0.3370 0.3370 0.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 10589.94913815
-Hartree energ DENC = -26239.55809049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 771.76938069
PAW double counting = 84667.38719779 -85079.05377920
entropy T*S EENTRO = -0.05524851
eigenvalues EBANDS = -2318.44895731
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 160.83013823 eV
energy without entropy = 160.88538673 energy(sigma->0) = 160.84855440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1452
total energy-change (2. order) : 0.1954339E+00 (-0.9215698E+00)
number of electron 170.0000112 magnetization
augmentation part 50.9695688 magnetization
Broyden mixing:
rms(total) = 0.11850E+01 rms(broyden)= 0.11814E+01
rms(prec ) = 0.14232E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7018
2.3409 0.7280 0.7280 0.6111 0.5243 0.3012 0.2319 0.1494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 10589.94913815
-Hartree energ DENC = -26225.81648208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 771.37590188
PAW double counting = 85175.78141525 -85588.31178159
entropy T*S EENTRO = -0.09455587
eigenvalues EBANDS = -2330.69856069
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 161.02557214 eV
energy without entropy = 161.12012802 energy(sigma->0) = 161.05709077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1380
total energy-change (2. order) :-0.1242720E+01 (-0.1365103E+01)
number of electron 170.0000132 magnetization
augmentation part 50.9257336 magnetization
Broyden mixing:
rms(total) = 0.17558E+01 rms(broyden)= 0.17505E+01
rms(prec ) = 0.22122E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7310
2.6356 0.8652 0.8652 0.6158 0.6158 0.3211 0.3211 0.1698 0.1698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 10589.94913815
-Hartree energ DENC = -26211.74301754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 770.89405203
PAW double counting = 86097.74068307 -86511.76577874
entropy T*S EENTRO = 0.00925701
eigenvalues EBANDS = -2344.14197861
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 159.78285246 eV
energy without entropy = 159.77359545 energy(sigma->0) = 159.77976679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------