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 2024.10.09 22:24:25
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 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 = 200
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 = 0.75 0.32 0.77 1.11 0.73
NPAR = 3
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
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= 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
POTCAR: PAW_PBE C 08Apr2002
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= 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 Si 05Jan2001
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= 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 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
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
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
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-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
PAW_PBE N 08Apr2002 :
energy of atom 1 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 3 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 4 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 5 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (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 0.358 0.452 0.526- 3 0.80 2 0.98 31 1.98
2 0.358 0.510 0.556- 1 0.98
3 0.394 0.446 0.504- 1 0.80
4 0.292 0.768 0.659- 25 1.09
5 0.212 0.719 0.641- 25 1.10
6 0.274 0.661 0.702- 25 1.09
7 0.364 0.854 0.365- 26 1.08
8 0.281 0.890 0.387- 26 1.10
9 0.349 0.933 0.449- 26 1.08
10 0.190 0.389 0.662- 27 1.06
11 0.294 0.357 0.646-
12 0.256 0.472 0.653- 27 1.10
13 0.344 0.207 0.428- 28 1.09
14 0.262 0.230 0.467- 28 1.09
15 0.284 0.251 0.354- 28 1.10
16 0.173 0.764 0.470- 29 1.08
17 0.201 0.753 0.360- 29 1.09
18 0.177 0.658 0.421- 29 1.08
19 0.198 0.503 0.355- 30 1.08
20 0.258 0.445 0.293- 30 1.09
21 0.191 0.387 0.342- 30 1.08
22 0.334 0.623 0.336- 24 0.96
23 0.390 0.623 0.419- 24 1.07
24 0.340 0.635 0.398- 22 0.96 23 1.07 32 1.82
25 0.266 0.706 0.646- 6 1.09 4 1.09 5 1.10 33 1.42
26 0.330 0.874 0.417- 9 1.08 7 1.08 8 1.10 34 1.40
27 0.233 0.411 0.626- 10 1.06 12 1.10 35 1.40
28 0.302 0.253 0.423- 13 1.09 14 1.09 15 1.10 36 1.41
29 0.202 0.722 0.426- 18 1.08 16 1.08 17 1.09 32 1.87
30 0.226 0.442 0.352- 19 1.08 21 1.08 20 1.09 31 1.86
31 0.277 0.426 0.455- 35 1.64 36 1.64 30 1.86 1 1.98
32 0.290 0.708 0.468- 34 1.64 33 1.65 24 1.82 29 1.87
33 0.291 0.664 0.568- 25 1.42 32 1.65
34 0.325 0.806 0.482- 26 1.40 32 1.64
35 0.221 0.414 0.534- 27 1.40 31 1.64
36 0.325 0.338 0.448- 28 1.41 31 1.64
LATTYP: Found a simple tetragonal cell.
ALAT = 15.0000000000
C/A-ratio = 1.3333333333
Lattice vectors:
A1 = ( 0.0000000000, 15.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 15.0000000000)
A3 = ( 20.0000000000, 0.0000000000, 0.0000000000)
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 : 4500.0000
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
position of ions in fractional coordinates (direct lattice)
0.357800430 0.451709810 0.526495650
0.357922760 0.509997600 0.555502640
0.393805380 0.445959460 0.503521880
0.292455140 0.768335960 0.658847440
0.212055950 0.718915490 0.640743540
0.274354910 0.660743560 0.702137450
0.364023330 0.854493780 0.364872610
0.281069980 0.889988100 0.386547980
0.348660580 0.932588480 0.449160730
0.190333420 0.388996370 0.661712930
0.293798520 0.356904060 0.646431180
0.256113550 0.471688990 0.652612780
0.343695410 0.206560240 0.428305380
0.262159790 0.230242070 0.467292230
0.283704790 0.251440280 0.353655830
0.172623270 0.764153100 0.469606480
0.200839790 0.752697740 0.359973770
0.177223170 0.658396550 0.420715480
0.197732750 0.502713730 0.355404420
0.257968470 0.445195620 0.293066050
0.191016960 0.387433810 0.341897660
0.334160650 0.623311390 0.335659760
0.390320680 0.623160760 0.419159190
0.340119280 0.635145870 0.398071880
0.266167370 0.705680050 0.646108400
0.329614450 0.873543470 0.417147240
0.233336480 0.410652790 0.625947150
0.302074600 0.252792810 0.422959670
0.202189120 0.722314810 0.425770650
0.226232160 0.441545990 0.351825160
0.276883660 0.426410880 0.454948450
0.289715450 0.708475070 0.468010660
0.291446900 0.663746020 0.568364950
0.324848820 0.806464240 0.482175880
0.220899380 0.414350990 0.533923350
0.325238210 0.338327580 0.447766110
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
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.050000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.066666667 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000
Length of vectors
0.050000000 0.066666667 0.066666667
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 63
number of dos NEDOS = 301 number of ions NIONS = 36
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 627200
max r-space proj IRMAX = 2665 max aug-charges IRDMAX= 4859
dimension x,y,z NGX = 98 NGY = 80 NGZ = 80
dimension x,y,z NGXF= 196 NGYF= 160 NGZF= 160
support grid NGXF= 196 NGYF= 160 NGZF= 160
ions per type = 1 22 7 2 4
NGX,Y,Z is equivalent to a cutoff of 8.15, 8.87, 8.87 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.29, 17.73, 17.73 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. 32.61 24.46 24.46*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 200; 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 -0.00050
ROPT = -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= -0.914E-26a.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 = 14.00 1.00 12.01 28.09 16.00
Ionic Valenz
ZVAL = 5.00 1.00 4.00 4.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 0.75 0.32 0.77 1.11 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 87.0000 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 = 0.40E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 125.00 843.54
Fermi-wavevector in a.u.,A,eV,Ry = 0.439383 0.830314 2.626712 0.193058
Thomas-Fermi vector in A = 1.413435
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 19
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 : 4500.00
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.35780043 0.45170981 0.52649565
0.35792276 0.50999760 0.55550264
0.39380538 0.44595946 0.50352188
0.29245514 0.76833596 0.65884744
0.21205595 0.71891549 0.64074354
0.27435491 0.66074356 0.70213745
0.36402333 0.85449378 0.36487261
0.28106998 0.88998810 0.38654798
0.34866058 0.93258848 0.44916073
0.19033342 0.38899637 0.66171293
0.29379852 0.35690406 0.64643118
0.25611355 0.47168899 0.65261278
0.34369541 0.20656024 0.42830538
0.26215979 0.23024207 0.46729223
0.28370479 0.25144028 0.35365583
0.17262327 0.76415310 0.46960648
0.20083979 0.75269774 0.35997377
0.17722317 0.65839655 0.42071548
0.19773275 0.50271373 0.35540442
0.25796847 0.44519562 0.29306605
0.19101696 0.38743381 0.34189766
0.33416065 0.62331139 0.33565976
0.39032068 0.62316076 0.41915919
0.34011928 0.63514587 0.39807188
0.26616737 0.70568005 0.64610840
0.32961445 0.87354347 0.41714724
0.23333648 0.41065279 0.62594715
0.30207460 0.25279281 0.42295967
0.20218912 0.72231481 0.42577065
0.22623216 0.44154599 0.35182516
0.27688366 0.42641088 0.45494845
0.28971545 0.70847507 0.46801066
0.29144690 0.66374602 0.56836495
0.32484882 0.80646424 0.48217588
0.22089938 0.41435099 0.53392335
0.32523821 0.33832758 0.44776611
position of ions in cartesian coordinates (Angst):
7.15600860 6.77564715 7.89743475
7.15845520 7.64996400 8.33253960
7.87610760 6.68939190 7.55282820
5.84910280 11.52503940 9.88271160
4.24111900 10.78373235 9.61115310
5.48709820 9.91115340 10.53206175
7.28046660 12.81740670 5.47308915
5.62139960 13.34982150 5.79821970
6.97321160 13.98882720 6.73741095
3.80666840 5.83494555 9.92569395
5.87597040 5.35356090 9.69646770
5.12227100 7.07533485 9.78919170
6.87390820 3.09840360 6.42458070
5.24319580 3.45363105 7.00938345
5.67409580 3.77160420 5.30483745
3.45246540 11.46229650 7.04409720
4.01679580 11.29046610 5.39960655
3.54446340 9.87594825 6.31073220
3.95465500 7.54070595 5.33106630
5.15936940 6.67793430 4.39599075
3.82033920 5.81150715 5.12846490
6.68321300 9.34967085 5.03489640
7.80641360 9.34741140 6.28738785
6.80238560 9.52718805 5.97107820
5.32334740 10.58520075 9.69162600
6.59228900 13.10315205 6.25720860
4.66672960 6.15979185 9.38920725
6.04149200 3.79189215 6.34439505
4.04378240 10.83472215 6.38655975
4.52464320 6.62318985 5.27737740
5.53767320 6.39616320 6.82422675
5.79430900 10.62712605 7.02015990
5.82893800 9.95619030 8.52547425
6.49697640 12.09696360 7.23263820
4.41798760 6.21526485 8.00885025
6.50476420 5.07491370 6.71649165
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 81909
maximum and minimum number of plane-waves per node : 81909 81909
maximum number of plane-waves: 81909
maximum index in each direction:
IXMAX= 32 IYMAX= 24 IZMAX= 24
IXMIN= -32 IYMIN= -24 IZMIN= -24
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 140 to avoid them
WARNING: aliasing errors must be expected set NGY to 98 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 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 283264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4067. kBytes
fftplans : 59758. kBytes
grid : 161733. kBytes
one-center: 110. kBytes
wavefun : 27596. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 65 NGY = 49 NGZ = 49
(NGX =196 NGY =160 NGZ =160)
gives a total of 156065 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 87.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2530
Maximum index for augmentation-charges 1510 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.107
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.6626423E+03 (-0.2105895E+04)
number of electron 87.0000000 magnetization
augmentation part 87.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6547.64667141
-Hartree energ DENC = -9085.22256881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 255.37819940
PAW double counting = 2573.98116666 -2551.36142167
entropy T*S EENTRO = 0.02166689
eigenvalues EBANDS = -588.22961678
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 662.64233891 eV
energy without entropy = 662.62067202 energy(sigma->0) = 662.63511662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.5589215E+03 (-0.5182284E+03)
number of electron 87.0000000 magnetization
augmentation part 87.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6547.64667141
-Hartree energ DENC = -9085.22256881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 255.37819940
PAW double counting = 2573.98116666 -2551.36142167
entropy T*S EENTRO = -0.04308629
eigenvalues EBANDS = -1147.08635549
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 103.72084702 eV
energy without entropy = 103.76393331 energy(sigma->0) = 103.73520912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.2821614E+03 (-0.2800248E+03)
number of electron 87.0000000 magnetization
augmentation part 87.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6547.64667141
-Hartree energ DENC = -9085.22256881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 255.37819940
PAW double counting = 2573.98116666 -2551.36142167
entropy T*S EENTRO = -0.05543307
eigenvalues EBANDS = -1429.23543508
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -178.44057935 eV
energy without entropy = -178.38514628 energy(sigma->0) = -178.42210166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.3308303E+02 (-0.3293140E+02)
number of electron 87.0000000 magnetization
augmentation part 87.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6547.64667141
-Hartree energ DENC = -9085.22256881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 255.37819940
PAW double counting = 2573.98116666 -2551.36142167
entropy T*S EENTRO = -0.05641895
eigenvalues EBANDS = -1462.31747592
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -211.52360607 eV
energy without entropy = -211.46718712 energy(sigma->0) = -211.50479975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.7863089E+00 (-0.7848052E+00)
number of electron 86.9999961 magnetization
augmentation part 4.4329296 magnetization
Broyden mixing:
rms(total) = 0.28227E+01 rms(broyden)= 0.28200E+01
rms(prec ) = 0.30682E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6547.64667141
-Hartree energ DENC = -9085.22256881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 255.37819940
PAW double counting = 2573.98116666 -2551.36142167
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -1463.10378484
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -212.30991500 eV
energy without entropy = -212.25349604 energy(sigma->0) = -212.29110868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.2120595E+02 (-0.5533946E+01)
number of electron 86.9999963 magnetization
augmentation part 3.7225237 magnetization
Broyden mixing:
rms(total) = 0.14064E+01 rms(broyden)= 0.14057E+01
rms(prec ) = 0.14888E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1957
1.1957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6547.64667141
-Hartree energ DENC = -9283.59961775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 266.64891060
PAW double counting = 4300.42318060 -4280.07159688
entropy T*S EENTRO = -0.05641624
eigenvalues EBANDS = -1252.52334205
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.10396849 eV
energy without entropy = -191.04755225 energy(sigma->0) = -191.08516308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.2451058E+01 (-0.1409840E+01)
number of electron 86.9999962 magnetization
augmentation part 3.6540802 magnetization
Broyden mixing:
rms(total) = 0.73513E+00 rms(broyden)= 0.73484E+00
rms(prec ) = 0.78544E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2623
0.9395 1.5851
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6547.64667141
-Hartree energ DENC = -9363.07510571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 271.24305353
PAW double counting = 6060.45165252 -6040.46773112
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -1174.82327433
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -188.65291086 eV
energy without entropy = -188.59649191 energy(sigma->0) = -188.63410454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1000879E+01 (-0.2277019E+00)
number of electron 86.9999963 magnetization
augmentation part 3.6289020 magnetization
Broyden mixing:
rms(total) = 0.33687E+00 rms(broyden)= 0.33677E+00
rms(prec ) = 0.36389E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4130
2.1816 1.2899 0.7675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6547.64667141
-Hartree energ DENC = -9409.11514915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.85398799
PAW double counting = 7034.11750332 -7014.25322582
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -1130.27364267
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -187.65203206 eV
energy without entropy = -187.59561310 energy(sigma->0) = -187.63322574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.2771653E+00 (-0.6229623E-01)
number of electron 86.9999963 magnetization
augmentation part 3.6297803 magnetization
Broyden mixing:
rms(total) = 0.11859E+00 rms(broyden)= 0.11850E+00
rms(prec ) = 0.14772E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3507
2.1185 0.9256 0.9256 1.4332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6547.64667141
-Hartree energ DENC = -9444.65582849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.62544785
PAW double counting = 7707.59979787 -7687.74756210
entropy T*S EENTRO = -0.05641890
eigenvalues EBANDS = -1096.21521622
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -187.37486675 eV
energy without entropy = -187.31844785 energy(sigma->0) = -187.35606045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.4320731E-01 (-0.4787975E-01)
number of electron 86.9999963 magnetization
augmentation part 3.6349940 magnetization
Broyden mixing:
rms(total) = 0.73590E-01 rms(broyden)= 0.73355E-01
rms(prec ) = 0.99682E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2685
2.2351 1.4281 1.0797 0.7999 0.7999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6547.64667141
-Hartree energ DENC = -9455.15032415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.87136143
PAW double counting = 7701.66994048 -7681.80169607
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -1085.93943540
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -187.33165944 eV
energy without entropy = -187.27524048 energy(sigma->0) = -187.31285312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.2861566E-01 (-0.1115501E-01)
number of electron 86.9999963 magnetization
augmentation part 3.6238661 magnetization
Broyden mixing:
rms(total) = 0.35807E-01 rms(broyden)= 0.35750E-01
rms(prec ) = 0.58503E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3296
2.1143 2.1143 1.0674 1.0674 0.8069 0.8069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6547.64667141
-Hartree energ DENC = -9463.96342245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.11421905
PAW double counting = 7730.08956778 -7710.21666549
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -1077.34523693
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -187.30304378 eV
energy without entropy = -187.24662482 energy(sigma->0) = -187.28423746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.1288751E-01 (-0.1394141E-02)
number of electron 86.9999963 magnetization
augmentation part 3.6261743 magnetization
Broyden mixing:
rms(total) = 0.17285E-01 rms(broyden)= 0.17279E-01
rms(prec ) = 0.37023E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4242
2.5551 2.5551 1.1425 1.0590 1.0590 0.7993 0.7993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6547.64667141
-Hartree energ DENC = -9474.27356013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.23948210
PAW double counting = 7702.42492318 -7682.51763715
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -1067.18185853
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -187.29015627 eV
energy without entropy = -187.23373732 energy(sigma->0) = -187.27134995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.5587324E-02 (-0.9943560E-03)
number of electron 86.9999963 magnetization
augmentation part 3.6237533 magnetization
Broyden mixing:
rms(total) = 0.12625E-01 rms(broyden)= 0.12617E-01
rms(prec ) = 0.23762E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4964
3.1638 2.4599 1.3602 1.3602 0.8058 0.8058 1.0076 1.0076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6547.64667141
-Hartree energ DENC = -9486.16227199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.43272119
PAW double counting = 7689.50144599 -7669.58415059
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -1055.49080780
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -187.28456895 eV
energy without entropy = -187.22814999 energy(sigma->0) = -187.26576263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.4606341E-02 (-0.5837237E-03)
number of electron 86.9999963 magnetization
augmentation part 3.6217834 magnetization
Broyden mixing:
rms(total) = 0.75626E-02 rms(broyden)= 0.75562E-02
rms(prec ) = 0.13808E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5981
4.0000 2.4705 1.9305 1.3851 1.0284 1.0284 0.7965 0.7965 0.9470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6547.64667141
-Hartree energ DENC = -9494.11025719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.51682460
PAW double counting = 7680.19092554 -7660.27255029
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -1047.63261221
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -187.28917529 eV
energy without entropy = -187.23275633 energy(sigma->0) = -187.27036897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------