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 2024.08.17 00:12:42
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 = 95
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 = 1.11 0.73 0.77 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
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
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 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 = 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
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 = 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 Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (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 C 08Apr2002 :
energy of atom 3 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 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 0.366 0.493 0.491- 3 1.63 2 1.64 4 1.64 5 1.66
2 0.358 0.564 0.408- 6 1.43 1 1.64
3 0.446 0.498 0.513- 7 1.43 1 1.63
4 0.340 0.392 0.466- 8 1.43 1 1.64
5 0.318 0.518 0.578- 9 1.43 1 1.66
6 0.296 0.582 0.364- 12 1.10 10 1.10 11 1.10 2 1.43
7 0.477 0.454 0.586- 14 1.10 15 1.10 13 1.10 3 1.43
8 0.367 0.341 0.394- 16 1.10 18 1.10 17 1.10 4 1.43
9 0.323 0.602 0.622- 20 1.11 21 1.16 19 1.24 5 1.43
10 0.278 0.523 0.328- 6 1.10
11 0.257 0.603 0.412- 6 1.10
12 0.304 0.636 0.316- 6 1.10
13 0.455 0.387 0.599- 7 1.10
14 0.530 0.447 0.571- 7 1.10
15 0.472 0.494 0.648- 7 1.10
16 0.341 0.277 0.393- 8 1.10
17 0.360 0.375 0.329- 8 1.10
18 0.421 0.330 0.403- 8 1.10
19 0.379 0.625 0.652- 9 1.24
20 0.315 0.659 0.575- 9 1.11
21 0.279 0.602 0.672- 9 1.16
22 0.613 0.787 0.543-
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 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
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 constrained 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)
0.365773280 0.493041580 0.490548990
0.357931870 0.564272950 0.408330310
0.445650890 0.498091190 0.512800140
0.339609740 0.392328790 0.465759540
0.317782220 0.518407220 0.577546120
0.296103050 0.581717980 0.364234590
0.476728820 0.454165240 0.586376100
0.367037440 0.341232960 0.394047440
0.323301350 0.602323680 0.622117580
0.278047270 0.522636790 0.327662470
0.256890520 0.602523490 0.411638460
0.304496120 0.635988460 0.316295020
0.455493160 0.387388950 0.598532560
0.530273520 0.446934820 0.571280940
0.471500540 0.494019980 0.647727060
0.341130710 0.276637320 0.392808840
0.359518340 0.374702100 0.329342070
0.421026450 0.329563550 0.403306990
0.378817140 0.625259210 0.651604970
0.314715630 0.658515040 0.574874460
0.279174360 0.601923890 0.671899260
0.612574990 0.786544180 0.543167100
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: 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= 42
number of dos NEDOS = 301 number of ions NIONS = 22
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 627200
max r-space proj IRMAX = 1586 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 4 4 13
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 = 95; 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
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 = 28.09 16.00 12.01 1.00
Ionic Valenz
ZVAL = 4.00 6.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.77 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 57.0000 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 = 0.60E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 204.55 1380.34
Fermi-wavevector in a.u.,A,eV,Ry = 0.381618 0.721154 1.981449 0.145632
Thomas-Fermi vector in A = 1.317250
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 13
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)
0.36577328 0.49304158 0.49054899
0.35793187 0.56427295 0.40833031
0.44565089 0.49809119 0.51280014
0.33960974 0.39232879 0.46575954
0.31778222 0.51840722 0.57754612
0.29610305 0.58171798 0.36423459
0.47672882 0.45416524 0.58637610
0.36703744 0.34123296 0.39404744
0.32330135 0.60232368 0.62211758
0.27804727 0.52263679 0.32766247
0.25689052 0.60252349 0.41163846
0.30449612 0.63598846 0.31629502
0.45549316 0.38738895 0.59853256
0.53027352 0.44693482 0.57128094
0.47150054 0.49401998 0.64772706
0.34113071 0.27663732 0.39280884
0.35951834 0.37470210 0.32934207
0.42102645 0.32956355 0.40330699
0.37881714 0.62525921 0.65160497
0.31471563 0.65851504 0.57487446
0.27917436 0.60192389 0.67189926
0.61257499 0.78654418 0.54316710
position of ions in cartesian coordinates (Angst):
7.31546560 7.39562370 7.35823485
7.15863740 8.46409425 6.12495465
8.91301780 7.47136785 7.69200210
6.79219480 5.88493185 6.98639310
6.35564440 7.77610830 8.66319180
5.92206100 8.72576970 5.46351885
9.53457640 6.81247860 8.79564150
7.34074880 5.11849440 5.91071160
6.46602700 9.03485520 9.33176370
5.56094540 7.83955185 4.91493705
5.13781040 9.03785235 6.17457690
6.08992240 9.53982690 4.74442530
9.10986320 5.81083425 8.97798840
10.60547040 6.70402230 8.56921410
9.43001080 7.41029970 9.71590590
6.82261420 4.14955980 5.89213260
7.19036680 5.62053150 4.94013105
8.42052900 4.94345325 6.04960485
7.57634280 9.37888815 9.77407455
6.29431260 9.87772560 8.62311690
5.58348720 9.02885835 10.07848890
12.25149980 11.79816270 8.14750650
--------------------------------------------------------------------------------------------------------
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 258328. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 2078. kBytes
fftplans : 59758. kBytes
grid : 148047. kBytes
one-center: 67. kBytes
wavefun : 18378. 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 57.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1499
Maximum index for augmentation-charges 1506 (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 : 102
total energy-change (2. order) : 0.5126818E+03 (-0.1198752E+04)
number of electron 57.0000000 magnetization
augmentation part 57.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 3999.83387276
-Hartree energ DENC = -5940.40541330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 183.92143197
PAW double counting = 1936.15224937 -1928.14668463
entropy T*S EENTRO = 0.01851303
eigenvalues EBANDS = -324.26353966
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 512.68175378 eV
energy without entropy = 512.66324075 energy(sigma->0) = 512.67558277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 132
total energy-change (2. order) :-0.3713131E+03 (-0.3475348E+03)
number of electron 57.0000000 magnetization
augmentation part 57.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 3999.83387276
-Hartree energ DENC = -5940.40541330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 183.92143197
PAW double counting = 1936.15224937 -1928.14668463
entropy T*S EENTRO = -0.03050021
eigenvalues EBANDS = -695.52759863
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 141.36868157 eV
energy without entropy = 141.39918177 energy(sigma->0) = 141.37884830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 114
total energy-change (2. order) :-0.2336348E+03 (-0.2309260E+03)
number of electron 57.0000000 magnetization
augmentation part 57.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 3999.83387276
-Hartree energ DENC = -5940.40541330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 183.92143197
PAW double counting = 1936.15224937 -1928.14668463
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -929.13651499
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.26615354 eV
energy without entropy = -92.20973458 energy(sigma->0) = -92.24734722
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.3372237E+02 (-0.3364822E+02)
number of electron 57.0000000 magnetization
augmentation part 57.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 3999.83387276
-Hartree energ DENC = -5940.40541330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 183.92143197
PAW double counting = 1936.15224937 -1928.14668463
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -962.85888377
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -125.98852232 eV
energy without entropy = -125.93210336 energy(sigma->0) = -125.96971600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 114
total energy-change (2. order) :-0.8016621E+00 (-0.7999406E+00)
number of electron 57.0000005 magnetization
augmentation part 3.5636888 magnetization
Broyden mixing:
rms(total) = 0.20745E+01 rms(broyden)= 0.20722E+01
rms(prec ) = 0.22234E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 3999.83387276
-Hartree energ DENC = -5940.40541330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 183.92143197
PAW double counting = 1936.15224937 -1928.14668463
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -963.66054586
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -126.79018441 eV
energy without entropy = -126.73376545 energy(sigma->0) = -126.77137809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 108
total energy-change (2. order) : 0.9398649E+01 (-0.2279018E+01)
number of electron 57.0000002 magnetization
augmentation part 3.1317093 magnetization
Broyden mixing:
rms(total) = 0.10395E+01 rms(broyden)= 0.10392E+01
rms(prec ) = 0.10921E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3716
1.3716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 3999.83387276
-Hartree energ DENC = -6057.44817851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 190.48026820
PAW double counting = 3010.97668698 -3004.43886498
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -842.31022517
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -117.39153543 eV
energy without entropy = -117.33511648 energy(sigma->0) = -117.37272911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 123
total energy-change (2. order) : 0.1494079E+01 (-0.3296038E+00)
number of electron 57.0000001 magnetization
augmentation part 3.0495430 magnetization
Broyden mixing:
rms(total) = 0.45357E+00 rms(broyden)= 0.45347E+00
rms(prec ) = 0.47992E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5675
1.2706 1.8645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 3999.83387276
-Hartree energ DENC = -6114.86470976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 193.69190682
PAW double counting = 4264.64785397 -4258.32955078
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -786.39173456
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -115.89745625 eV
energy without entropy = -115.84103729 energy(sigma->0) = -115.87864993
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 114
total energy-change (2. order) : 0.3769779E+00 (-0.6746646E-01)
number of electron 57.0000002 magnetization
augmentation part 3.0870801 magnetization
Broyden mixing:
rms(total) = 0.11094E+00 rms(broyden)= 0.11089E+00
rms(prec ) = 0.13328E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5536
2.2885 1.1862 1.1862
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 3999.83387276
-Hartree energ DENC = -6140.78392296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 195.12793687
PAW double counting = 4959.64484708 -4953.26260029
entropy T*S EENTRO = -0.05641889
eigenvalues EBANDS = -761.59551719
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -115.52047838 eV
energy without entropy = -115.46405949 energy(sigma->0) = -115.50167208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 114
total energy-change (2. order) : 0.7566675E-01 (-0.1116998E-01)
number of electron 57.0000002 magnetization
augmentation part 3.0654103 magnetization
Broyden mixing:
rms(total) = 0.45996E-01 rms(broyden)= 0.45967E-01
rms(prec ) = 0.66089E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5774
1.0680 1.0680 2.3084 1.8650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 3999.83387276
-Hartree energ DENC = -6157.72214331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 195.87151710
PAW double counting = 5125.07368714 -5118.75704249
entropy T*S EENTRO = -0.05471222
eigenvalues EBANDS = -745.26131486
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -115.44481163 eV
energy without entropy = -115.39009941 energy(sigma->0) = -115.42657422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 105
total energy-change (2. order) : 0.2511980E-01 (-0.3506831E-02)
number of electron 57.0000002 magnetization
augmentation part 3.0690288 magnetization
Broyden mixing:
rms(total) = 0.39347E-01 rms(broyden)= 0.39302E-01
rms(prec ) = 0.62176E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2977
2.2996 1.8618 1.0655 1.0655 0.1962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 3999.83387276
-Hartree energ DENC = -6166.06251899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 196.03160295
PAW double counting = 5120.71162047 -5114.37298494
entropy T*S EENTRO = -0.03471438
eigenvalues EBANDS = -737.09789394
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -115.41969182 eV
energy without entropy = -115.38497744 energy(sigma->0) = -115.40812036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 108
total energy-change (2. order) :-0.4171278E-03 (-0.2989056E-03)
number of electron 57.0000002 magnetization
augmentation part 3.0669877 magnetization
Broyden mixing:
rms(total) = 0.39444E-01 rms(broyden)= 0.39443E-01
rms(prec ) = 0.61756E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0927
2.3020 1.8434 1.0638 1.0638 0.2404 0.0429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 3999.83387276
-Hartree energ DENC = -6165.88117441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 196.02955427
PAW double counting = 5120.99258880 -5114.65377266
entropy T*S EENTRO = -0.03593097
eigenvalues EBANDS = -737.27657099
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -115.42010895 eV
energy without entropy = -115.38417798 energy(sigma->0) = -115.40813196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 105
total energy-change (2. order) : 0.1016044E-02 (-0.6322252E-04)
number of electron 57.0000002 magnetization
augmentation part 3.0662919 magnetization
Broyden mixing:
rms(total) = 0.43847E-01 rms(broyden)= 0.43846E-01
rms(prec ) = 0.66412E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3004
2.4413 2.4413 1.2811 0.9431 0.9431 0.5370 0.5157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 3999.83387276
-Hartree energ DENC = -6166.29089352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 196.04250068
PAW double counting = 5117.21926515 -5110.88332906
entropy T*S EENTRO = -0.03347446
eigenvalues EBANDS = -736.87835871
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -115.41909291 eV
energy without entropy = -115.38561845 energy(sigma->0) = -115.40793475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 90
total energy-change (2. order) : 0.9381434E-02 (-0.2458168E-02)
number of electron 57.0000002 magnetization
augmentation part 3.0745507 magnetization
Broyden mixing:
rms(total) = 0.53597E-01 rms(broyden)= 0.53590E-01
rms(prec ) = 0.68699E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3439
2.8876 2.3364 0.6554 1.3942 0.9851 0.9851 1.0817 0.4253
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 3999.83387276
-Hartree energ DENC = -6173.90098387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 196.15149723
PAW double counting = 5157.27732987 -5150.91875823
entropy T*S EENTRO = -0.03398878
eigenvalues EBANDS = -729.39000471
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -115.40971147 eV
energy without entropy = -115.37572269 energy(sigma->0) = -115.39838188
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 105
total energy-change (2. order) :-0.1543682E-01 (-0.3037647E-02)
number of electron 57.0000002 magnetization
augmentation part 3.0788103 magnetization
Broyden mixing:
rms(total) = 0.80546E-01 rms(broyden)= 0.80531E-01
rms(prec ) = 0.86454E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3551
2.6756 2.6756 0.6929 1.6119 1.0251 1.0251 1.0341 1.0341 0.4212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 3999.83387276
-Hartree energ DENC = -6175.72787052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 196.14950463
PAW double counting = 5210.70380633 -5204.32759305
entropy T*S EENTRO = -0.05342073
eigenvalues EBANDS = -727.57477195
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -115.42514829 eV
energy without entropy = -115.37172756 energy(sigma->0) = -115.40734138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 105
total energy-change (2. order) :-0.1680635E-01 (-0.8829911E-03)
number of electron 57.0000002 magnetization
augmentation part 3.0839073 magnetization
Broyden mixing:
rms(total) = 0.10284E+00 rms(broyden)= 0.10283E+00
rms(prec ) = 0.10952E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3734
0.7065 2.8051 2.1957 2.1957 1.4712 1.1890 1.1890 0.8808 0.6762 0.4250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 3999.83387276
-Hartree energ DENC = -6175.52423305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 196.12135988
PAW double counting = 5228.48051738 -5222.09443088
entropy T*S EENTRO = -0.05635429
eigenvalues EBANDS = -727.77401069
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -115.44195464 eV
energy without entropy = -115.38560034 energy(sigma->0) = -115.42316987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 90
total energy-change (2. order) :-0.1978308E-01 (-0.5694318E-03)
number of electron 57.0000002 magnetization
augmentation part 3.0880926 magnetization
Broyden mixing:
rms(total) = 0.12351E+00 rms(broyden)= 0.12351E+00
rms(prec ) = 0.13166E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3617
2.5216 2.5216 2.4472 0.7114 1.6101 1.3269 1.0680 0.9237 0.7127 0.7127
0.4234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 3999.83387276
-Hartree energ DENC = -6174.57409641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 196.11350187
PAW double counting = 5262.49019077 -5256.09343068
entropy T*S EENTRO = -0.05641892
eigenvalues EBANDS = -728.74668136
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -115.46173771 eV
energy without entropy = -115.40531880 energy(sigma->0) = -115.44293141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 114
total energy-change (2. order) :-0.1358252E-02 (-0.4216411E-04)
number of electron 57.0000002 magnetization
augmentation part 3.0883647 magnetization
Broyden mixing:
rms(total) = 0.12567E+00 rms(broyden)= 0.12567E+00
rms(prec ) = 0.13399E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2551
2.6782 2.6782 2.2889 0.6957 1.3638 1.1215 1.1215 0.9710 0.5953 0.5953
0.4231 0.5285
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 3999.83387276
-Hartree energ DENC = -6174.41957591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 196.11212562
PAW double counting = 5264.55889185 -5258.16171092
entropy T*S EENTRO = -0.05641894
eigenvalues EBANDS = -728.90160468
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -115.46309597 eV
energy without entropy = -115.40667703 energy(sigma->0) = -115.44428965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 90
total energy-change (2. order) : 0.8166682E-02 (-0.9935296E-04)
number of electron 57.0000002 magnetization
augmentation part 3.0866153 magnetization
Broyden mixing:
rms(total) = 0.11757E+00 rms(broyden)= 0.11757E+00
rms(prec ) = 0.12518E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4996
3.0350 3.6150 2.6195 2.4850 0.7167 1.5783 1.0911 1.0911 0.8560 0.8560
0.7970 0.4225 0.3315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 3999.83387276
-Hartree energ DENC = -6175.53173761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 196.12389049
PAW double counting = 5249.03487576 -5242.64362920
entropy T*S EENTRO = -0.05641802
eigenvalues EBANDS = -727.78710772
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -115.45492929 eV
energy without entropy = -115.39851126 energy(sigma->0) = -115.43612328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) : 0.3945546E-01 (-0.4924146E-02)
number of electron 57.0000001 magnetization
augmentation part 3.0540425 magnetization
Broyden mixing:
rms(total) = 0.68517E-01 rms(broyden)= 0.68394E-01
rms(prec ) = 0.82793E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4555
3.3323 3.7828 2.7925 0.7166 1.8950 1.6372 1.2321 1.2321 0.9587 0.9587
0.6096 0.4284 0.4284 0.3726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 3999.83387276
-Hartree energ DENC = -6183.84366143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 196.21354470
PAW double counting = 5146.61130167 -5140.25642245
entropy T*S EENTRO = -0.05955898
eigenvalues EBANDS = -719.48587434
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -115.41547383 eV
energy without entropy = -115.35591485 energy(sigma->0) = -115.39562084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------