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 2023.11.18 08:41:04
running on 2 total cores
distrk: each k-point on 2 cores, 1 groups
distr: one band on NCORE= 1 cores, 2 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 = 60
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 0.77 0.32 0.73
NPAR = 2
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
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 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
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 = 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 = 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
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 Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 2 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (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!!)
PAW_PBE O 08Apr2002 :
energy of atom 4 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 0.160 0.514 0.500- 30 1.67 3 1.87 4 1.88 6 1.90
2 0.253 0.634 0.519- 31 1.67 7 1.87 6 1.89
3 0.198 0.426 0.462- 10 1.10 11 1.10 12 1.10 1 1.87
4 0.100 0.514 0.447- 13 1.10 15 1.10 14 1.10 1 1.88
5 0.125 0.547 0.657- 16 1.10 18 1.10 17 1.10 30 1.42
6 0.189 0.619 0.483- 19 1.10 20 1.10 2 1.89 1 1.90
7 0.265 0.596 0.628- 23 1.10 22 1.10 21 1.10 2 1.87
8 0.541 0.636 0.545- 25 1.05 26 1.07 24 1.09
9 0.293 0.586 0.370- 28 1.09 29 1.09 27 1.09 31 1.42
10 0.233 0.425 0.493- 3 1.10
11 0.180 0.366 0.474- 3 1.10
12 0.204 0.431 0.394- 3 1.10
13 0.076 0.565 0.468- 4 1.10
14 0.104 0.521 0.379- 4 1.10
15 0.081 0.454 0.458- 4 1.10
16 0.124 0.516 0.718- 5 1.10
17 0.141 0.609 0.665- 5 1.10
18 0.088 0.554 0.635- 5 1.10
19 0.187 0.635 0.416- 6 1.10
20 0.167 0.667 0.515- 6 1.10
21 0.256 0.529 0.634- 7 1.10
22 0.302 0.605 0.644- 7 1.10
23 0.243 0.630 0.673- 7 1.10
24 0.532 0.658 0.482- 8 1.09
25 0.516 0.649 0.593- 8 1.05
26 0.578 0.631 0.559- 8 1.07
27 0.328 0.562 0.350- 9 1.09
28 0.265 0.550 0.341- 9 1.09
29 0.290 0.651 0.349- 9 1.09
30 0.153 0.496 0.602- 5 1.42 1 1.67
31 0.291 0.580 0.459- 9 1.42 2 1.67
LATTYP: Found a simple tetragonal cell.
ALAT = 16.0000000000
C/A-ratio = 1.7500000000
Lattice vectors:
A1 = ( 0.0000000000, 16.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 16.0000000000)
A3 = ( 28.0000000000, 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 : 7168.0000
direct lattice vectors reciprocal lattice vectors
28.000000000 0.000000000 0.000000000 0.035714286 0.000000000 0.000000000
0.000000000 16.000000000 0.000000000 0.000000000 0.062500000 0.000000000
0.000000000 0.000000000 16.000000000 0.000000000 0.000000000 0.062500000
length of vectors
28.000000000 16.000000000 16.000000000 0.035714286 0.062500000 0.062500000
position of ions in fractional coordinates (direct lattice)
0.159518740 0.513979630 0.500221450
0.252718790 0.633602580 0.518913040
0.197542900 0.425884700 0.461894200
0.099599790 0.513627410 0.446742730
0.125102350 0.546634470 0.656905970
0.188900580 0.619437950 0.483474320
0.264533050 0.595679320 0.627774360
0.540830070 0.635515860 0.544830850
0.293305030 0.586109470 0.370334550
0.232539630 0.425145710 0.492922940
0.179998340 0.365645580 0.473846500
0.203769500 0.430831520 0.394283160
0.076492360 0.564924600 0.468296300
0.103798890 0.520670370 0.378694100
0.080701360 0.454391500 0.458166000
0.124090790 0.516067820 0.718415080
0.140838670 0.609455280 0.664820510
0.088026370 0.553929550 0.634509820
0.186872070 0.634944680 0.416282450
0.166923560 0.667281990 0.515108700
0.255733070 0.528919000 0.633545300
0.302326480 0.604563020 0.644087960
0.242735690 0.630232610 0.673175490
0.531897310 0.657521260 0.482403900
0.516366110 0.649372840 0.592755800
0.578124560 0.631103790 0.559083670
0.327728240 0.561577720 0.349653290
0.265221350 0.549623070 0.340778500
0.290442460 0.650530130 0.349024160
0.152867260 0.496149460 0.602324170
0.290550360 0.580042740 0.458667870
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
----------------------------------------------------------------------------------------
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)
0.035714286 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.062500000 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.062500000 0.000000000 0.000000000 1.000000000
Length of vectors
0.035714286 0.062500000 0.062500000
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= 50
number of dos NEDOS = 301 number of ions NIONS = 31
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 896000
max r-space proj IRMAX = 1427 max aug-charges IRDMAX= 4378
dimension x,y,z NGX = 140 NGY = 80 NGZ = 80
dimension x,y,z NGXF= 280 NGYF= 160 NGZF= 160
support grid NGXF= 280 NGYF= 160 NGZF= 160
ions per type = 2 7 20 2
NGX,Y,Z is equivalent to a cutoff of 8.31, 8.31, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.62, 16.62 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. 45.66 26.09 26.09*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 60; 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= -0.179E-25a.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 12.01 1.00 16.00
Ionic Valenz
ZVAL = 4.00 4.00 1.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.77 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 68.0000 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 = 0.50E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 231.23 1560.39
Fermi-wavevector in a.u.,A,eV,Ry = 0.346560 0.654903 1.634112 0.120104
Thomas-Fermi vector in A = 1.255287
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 16
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 : 7168.00
direct lattice vectors reciprocal lattice vectors
28.000000000 0.000000000 0.000000000 0.035714286 0.000000000 0.000000000
0.000000000 16.000000000 0.000000000 0.000000000 0.062500000 0.000000000
0.000000000 0.000000000 16.000000000 0.000000000 0.000000000 0.062500000
length of vectors
28.000000000 16.000000000 16.000000000 0.035714286 0.062500000 0.062500000
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)
0.15951874 0.51397963 0.50022145
0.25271879 0.63360258 0.51891304
0.19754290 0.42588470 0.46189420
0.09959979 0.51362741 0.44674273
0.12510235 0.54663447 0.65690597
0.18890058 0.61943795 0.48347432
0.26453305 0.59567932 0.62777436
0.54083007 0.63551586 0.54483085
0.29330503 0.58610947 0.37033455
0.23253963 0.42514571 0.49292294
0.17999834 0.36564558 0.47384650
0.20376950 0.43083152 0.39428316
0.07649236 0.56492460 0.46829630
0.10379889 0.52067037 0.37869410
0.08070136 0.45439150 0.45816600
0.12409079 0.51606782 0.71841508
0.14083867 0.60945528 0.66482051
0.08802637 0.55392955 0.63450982
0.18687207 0.63494468 0.41628245
0.16692356 0.66728199 0.51510870
0.25573307 0.52891900 0.63354530
0.30232648 0.60456302 0.64408796
0.24273569 0.63023261 0.67317549
0.53189731 0.65752126 0.48240390
0.51636611 0.64937284 0.59275580
0.57812456 0.63110379 0.55908367
0.32772824 0.56157772 0.34965329
0.26522135 0.54962307 0.34077850
0.29044246 0.65053013 0.34902416
0.15286726 0.49614946 0.60232417
0.29055036 0.58004274 0.45866787
position of ions in cartesian coordinates (Angst):
4.46652472 8.22367408 8.00354320
7.07612612 10.13764128 8.30260864
5.53120120 6.81415520 7.39030720
2.78879412 8.21803856 7.14788368
3.50286580 8.74615152 10.51049552
5.28921624 9.91100720 7.73558912
7.40692540 9.53086912 10.04438976
15.14324196 10.16825376 8.71729360
8.21254084 9.37775152 5.92535280
6.51110964 6.80233136 7.88676704
5.03995352 5.85032928 7.58154400
5.70554600 6.89330432 6.30853056
2.14178608 9.03879360 7.49274080
2.90636892 8.33072592 6.05910560
2.25963808 7.27026400 7.33065600
3.47454212 8.25708512 11.49464128
3.94348276 9.75128448 10.63712816
2.46473836 8.86287280 10.15215712
5.23241796 10.15911488 6.66051920
4.67385968 10.67651184 8.24173920
7.16052596 8.46270400 10.13672480
8.46514144 9.67300832 10.30540736
6.79659932 10.08372176 10.77080784
14.89312468 10.52034016 7.71846240
14.45825108 10.38996544 9.48409280
16.18748768 10.09766064 8.94533872
9.17639072 8.98524352 5.59445264
7.42619780 8.79396912 5.45245600
8.13238888 10.40848208 5.58438656
4.28028328 7.93839136 9.63718672
8.13541008 9.28068384 7.33868592
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 130171
maximum and minimum number of plane-waves per node : 130171 130171
maximum number of plane-waves: 130171
maximum index in each direction:
IXMAX= 45 IYMAX= 26 IZMAX= 26
IXMIN= -45 IYMIN= -26 IZMIN= -26
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 192 to avoid them
WARNING: aliasing errors must be expected set NGY to 108 to avoid them
WARNING: aliasing errors must be expected set NGZ to 108 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 506621. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 2505. kBytes
fftplans : 125301. kBytes
grid : 296576. kBytes
one-center: 95. kBytes
wavefun : 52144. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 91 NGY = 53 NGZ = 53
(NGX =280 NGY =160 NGZ =160)
gives a total of 255619 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 68.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1340
Maximum index for augmentation-charges 2041 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.092
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 4x 2x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 132
total energy-change (2. order) : 0.4494144E+03 (-0.1470784E+04)
number of electron 68.0000000 magnetization
augmentation part 68.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 4761.99774357
-Hartree energ DENC = -6386.37648440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.66495656
PAW double counting = 1671.68142639 -1644.25560042
entropy T*S EENTRO = -0.01567087
eigenvalues EBANDS = -479.82808975
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 449.41444569 eV
energy without entropy = 449.43011656 energy(sigma->0) = 449.41966932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) :-0.3777276E+03 (-0.3613870E+03)
number of electron 68.0000000 magnetization
augmentation part 68.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 4761.99774357
-Hartree energ DENC = -6386.37648440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.66495656
PAW double counting = 1671.68142639 -1644.25560042
entropy T*S EENTRO = 0.03239169
eigenvalues EBANDS = -857.60374899
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 71.68684901 eV
energy without entropy = 71.65445732 energy(sigma->0) = 71.67605178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.2190409E+03 (-0.2166692E+03)
number of electron 68.0000000 magnetization
augmentation part 68.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 4761.99774357
-Hartree energ DENC = -6386.37648440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.66495656
PAW double counting = 1671.68142639 -1644.25560042
entropy T*S EENTRO = 0.01159649
eigenvalues EBANDS = -1076.62388289
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -147.35408009 eV
energy without entropy = -147.36567658 energy(sigma->0) = -147.35794558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.3373783E+02 (-0.3355263E+02)
number of electron 68.0000000 magnetization
augmentation part 68.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 4761.99774357
-Hartree energ DENC = -6386.37648440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.66495656
PAW double counting = 1671.68142639 -1644.25560042
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1110.36171399
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -181.09191187 eV
energy without entropy = -181.10350768 energy(sigma->0) = -181.09577714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 128
total energy-change (2. order) :-0.1021633E+01 (-0.1019484E+01)
number of electron 67.9999955 magnetization
augmentation part 2.5173226 magnetization
Broyden mixing:
rms(total) = 0.24800E+01 rms(broyden)= 0.24785E+01
rms(prec ) = 0.26297E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 4761.99774357
-Hartree energ DENC = -6386.37648440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.66495656
PAW double counting = 1671.68142639 -1644.25560042
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1111.38334745
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -182.11354533 eV
energy without entropy = -182.12514114 energy(sigma->0) = -182.11741060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 110
total energy-change (2. order) : 0.1686935E+02 (-0.1081729E+02)
number of electron 67.9999961 magnetization
augmentation part 1.9789345 magnetization
Broyden mixing:
rms(total) = 0.14499E+01 rms(broyden)= 0.14485E+01
rms(prec ) = 0.15448E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9238
0.9238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 4761.99774357
-Hartree energ DENC = -6525.12269837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 182.48834069
PAW double counting = 2946.02211198 -2920.07639504
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -963.11106051
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.24419726 eV
energy without entropy = -165.25579307 energy(sigma->0) = -165.24806253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 128
total energy-change (2. order) : 0.3270429E+01 (-0.3813957E+01)
number of electron 67.9999958 magnetization
augmentation part 2.0220684 magnetization
Broyden mixing:
rms(total) = 0.94238E+00 rms(broyden)= 0.94097E+00
rms(prec ) = 0.10215E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9889
1.4219 0.5559
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 4761.99774357
-Hartree energ DENC = -6581.51724312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.01413791
PAW double counting = 3873.79692930 -3848.12128281
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -905.70181306
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -161.97376779 eV
energy without entropy = -161.98536360 energy(sigma->0) = -161.97763306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) : 0.1533249E+01 (-0.2014637E+01)
number of electron 67.9999960 magnetization
augmentation part 1.9165279 magnetization
Broyden mixing:
rms(total) = 0.76567E+00 rms(broyden)= 0.76388E+00
rms(prec ) = 0.86295E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2228
1.9833 1.2786 0.4065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 4761.99774357
-Hartree energ DENC = -6616.02890994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 187.72749438
PAW double counting = 4685.59806838 -4660.00670991
entropy T*S EENTRO = 0.01164104
eigenvalues EBANDS = -872.28601096
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -160.44051884 eV
energy without entropy = -160.45215988 energy(sigma->0) = -160.44439918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.3375340E+00 (-0.3557469E+01)
number of electron 67.9999957 magnetization
augmentation part 2.0137676 magnetization
Broyden mixing:
rms(total) = 0.59138E+00 rms(broyden)= 0.58934E+00
rms(prec ) = 0.68483E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1908
2.2969 1.2309 0.8761 0.3594
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 4761.99774357
-Hartree energ DENC = -6654.63855955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 189.46884485
PAW double counting = 5323.27123870 -5297.70900557
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -835.72607521
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -160.77805279 eV
energy without entropy = -160.78964860 energy(sigma->0) = -160.78191806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) : 0.1232569E+01 (-0.6140522E-01)
number of electron 67.9999957 magnetization
augmentation part 1.9960038 magnetization
Broyden mixing:
rms(total) = 0.48153E+00 rms(broyden)= 0.48145E+00
rms(prec ) = 0.57313E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0723
2.2474 1.3029 0.7108 0.7108 0.3896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 4761.99774357
-Hartree energ DENC = -6665.09827424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 190.19890518
PAW double counting = 5489.66004180 -5464.07925485
entropy T*S EENTRO = 0.02793887
eigenvalues EBANDS = -824.79874887
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -159.54548394 eV
energy without entropy = -159.57342281 energy(sigma->0) = -159.55479690
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.3818259E+00 (-0.1030631E-01)
number of electron 67.9999959 magnetization
augmentation part 1.9539725 magnetization
Broyden mixing:
rms(total) = 0.86308E-01 rms(broyden)= 0.81735E-01
rms(prec ) = 0.95538E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0623
2.1667 1.5002 0.8199 0.7465 0.7465 0.3942
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 4761.99774357
-Hartree energ DENC = -6663.67340213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 190.21636969
PAW double counting = 5483.93957992 -5458.32657895
entropy T*S EENTRO = -0.11279919
eigenvalues EBANDS = -825.75073551
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -159.16365799 eV
energy without entropy = -159.05085880 energy(sigma->0) = -159.12605826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 128
total energy-change (2. order) :-0.3490064E-01 (-0.2518880E-02)
number of electron 67.9999958 magnetization
augmentation part 1.9739042 magnetization
Broyden mixing:
rms(total) = 0.20605E+00 rms(broyden)= 0.20585E+00
rms(prec ) = 0.24732E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2133
2.2968 2.2968 1.1002 1.1002 0.4074 0.6459 0.6459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 4761.99774357
-Hartree energ DENC = -6667.97450034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 190.26695914
PAW double counting = 5469.81478500 -5444.17208247
entropy T*S EENTRO = -0.07926794
eigenvalues EBANDS = -821.59836020
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -159.19855864 eV
energy without entropy = -159.11929070 energy(sigma->0) = -159.17213599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 128
total energy-change (2. order) :-0.2677656E+00 (-0.4144792E+00)
number of electron 67.9999960 magnetization
augmentation part 1.9141495 magnetization
Broyden mixing:
rms(total) = 0.59980E+00 rms(broyden)= 0.59821E+00
rms(prec ) = 0.71066E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1747
2.4728 2.4728 1.2366 0.9203 0.7876 0.7876 0.3601 0.3601
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 4761.99774357
-Hartree energ DENC = -6672.07777439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 190.42682197
PAW double counting = 5443.19092547 -5417.51396418
entropy T*S EENTRO = 0.03925233
eigenvalues EBANDS = -818.07549359
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -159.46632421 eV
energy without entropy = -159.50557655 energy(sigma->0) = -159.47940833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 128
total energy-change (2. order) : 0.2188472E+00 (-0.1118399E-02)
number of electron 67.9999960 magnetization
augmentation part 1.9223179 magnetization
Broyden mixing:
rms(total) = 0.44516E+00 rms(broyden)= 0.44516E+00
rms(prec ) = 0.52920E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2178
2.5792 2.5792 1.1402 1.1402 0.9494 0.9494 0.8104 0.4060 0.4060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 4761.99774357
-Hartree energ DENC = -6677.19783061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 190.55133024
PAW double counting = 5444.58367839 -5418.90760170
entropy T*S EENTRO = -0.04066442
eigenvalues EBANDS = -812.78029706
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -159.24747698 eV
energy without entropy = -159.20681256 energy(sigma->0) = -159.23392217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 128
total energy-change (2. order) : 0.3391630E-01 (-0.3219658E+00)
number of electron 67.9999958 magnetization
augmentation part 1.9785455 magnetization
Broyden mixing:
rms(total) = 0.33484E+00 rms(broyden)= 0.33193E+00
rms(prec ) = 0.39553E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2478
2.8283 2.5632 1.6832 1.2947 0.8420 0.8420 0.9525 0.6387 0.4164 0.4164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 4761.99774357
-Hartree energ DENC = -6683.79193550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 190.61629620
PAW double counting = 5427.99701362 -5402.32705018
entropy T*S EENTRO = -0.03799373
eigenvalues EBANDS = -806.21379927
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -159.21356068 eV
energy without entropy = -159.17556695 energy(sigma->0) = -159.20089611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) : 0.2822769E-01 (-0.5957640E-03)
number of electron 67.9999958 magnetization
augmentation part 1.9682540 magnetization
Broyden mixing:
rms(total) = 0.18117E+00 rms(broyden)= 0.18117E+00
rms(prec ) = 0.21602E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2406
3.3474 2.5244 1.5009 0.9031 0.9031 1.2167 1.0260 0.6997 0.6997 0.4128
0.4128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 4761.99774357
-Hartree energ DENC = -6685.34719237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 190.63252197
PAW double counting = 5422.73866874 -5397.06492740
entropy T*S EENTRO = -0.08589089
eigenvalues EBANDS = -804.60242121
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -159.18533299 eV
energy without entropy = -159.09944210 energy(sigma->0) = -159.15670270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) : 0.1221592E-01 (-0.2253029E-03)
number of electron 67.9999959 magnetization
augmentation part 1.9587217 magnetization
Broyden mixing:
rms(total) = 0.40366E-01 rms(broyden)= 0.39516E-01
rms(prec ) = 0.47226E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3144
3.9805 2.4304 1.4579 1.4579 1.2475 0.8755 0.8755 0.9352 0.9352 0.7499
0.4135 0.4135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 4761.99774357
-Hartree energ DENC = -6686.65864668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 190.64345158
PAW double counting = 5417.21037053 -5391.53005603
entropy T*S EENTRO = -0.10856869
eigenvalues EBANDS = -803.27357597
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -159.17311707 eV
energy without entropy = -159.06454839 energy(sigma->0) = -159.13692751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) :-0.9676544E-02 (-0.1296271E-03)
number of electron 67.9999959 magnetization
augmentation part 1.9548770 magnetization
Broyden mixing:
rms(total) = 0.70663E-02 rms(broyden)= 0.60657E-02
rms(prec ) = 0.81148E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3831
4.5262 2.4831 1.9258 1.4644 1.3017 1.3017 0.8940 0.8940 0.7987 0.7987
0.7650 0.4135 0.4135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 4761.99774357
-Hartree energ DENC = -6688.11355073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 190.65756827
PAW double counting = 5420.04652859 -5394.36617662
entropy T*S EENTRO = -0.11108483
eigenvalues EBANDS = -801.83998647
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -159.18279362 eV
energy without entropy = -159.07170879 energy(sigma->0) = -159.14576534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.8300355E-02 (-0.9850343E-04)
number of electron 67.9999959 magnetization
augmentation part 1.9547222 magnetization
Broyden mixing:
rms(total) = 0.62629E-02 rms(broyden)= 0.62277E-02
rms(prec ) = 0.76870E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4864
5.6771 2.7644 2.3879 1.2718 1.2718 0.8922 0.8922 1.2067 1.2067 0.8767
0.7678 0.7678 0.4135 0.4135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 4761.99774357
-Hartree energ DENC = -6689.47840724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 190.66214436
PAW double counting = 5422.23028290 -5396.55054334
entropy T*S EENTRO = -0.11098476
eigenvalues EBANDS = -800.48749406
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -159.19109397 eV
energy without entropy = -159.08010922 energy(sigma->0) = -159.15409905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 128
total energy-change (2. order) :-0.4268502E-02 (-0.3528073E-04)
number of electron 67.9999959 magnetization
augmentation part 1.9539865 magnetization
Broyden mixing:
rms(total) = 0.61431E-02 rms(broyden)= 0.60953E-02
rms(prec ) = 0.72477E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5569
6.3117 2.8983 2.2518 1.6993 1.4618 1.4618 0.8931 0.8931 1.1159 1.1159
0.8240 0.8240 0.7758 0.4135 0.4135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 4761.99774357
-Hartree energ DENC = -6690.07341879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 190.66206804
PAW double counting = 5422.26137476 -5396.58150505
entropy T*S EENTRO = -0.11156645
eigenvalues EBANDS = -799.89622316
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -159.19536247 eV
energy without entropy = -159.08379603 energy(sigma->0) = -159.15817366
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 110
total energy-change (2. order) :-0.3669491E-02 (-0.2768457E-04)
number of electron 67.9999959 magnetization
augmentation part 1.9543872 magnetization
Broyden mixing:
rms(total) = 0.12489E-02 rms(broyden)= 0.12429E-02
rms(prec ) = 0.16702E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6439
7.0557 3.6101 2.3308 2.0063 1.3645 1.3645 0.8931 0.8931 1.2745 1.2745
0.4135 0.4135 1.0183 0.8027 0.8027 0.7849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 4761.99774357
-Hartree energ DENC = -6690.14185533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 190.65345855
PAW double counting = 5421.64537711 -5395.96503806
entropy T*S EENTRO = -0.11132220
eigenvalues EBANDS = -799.82356022
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -159.19903196 eV
energy without entropy = -159.08770977 energy(sigma->0) = -159.16192457
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.2136910E-02 (-0.2011996E-04)
number of electron 67.9999959 magnetization
augmentation part 1.9539239 magnetization
Broyden mixing:
rms(total) = 0.51075E-02 rms(broyden)= 0.51022E-02
rms(prec ) = 0.60253E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7361
7.7819 4.2521 2.2825 2.2825 1.7941 1.4402 1.4402 0.8939 0.8939 1.0762
1.0762 1.0390 0.8248 0.8248 0.7838 0.4135 0.4135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 4761.99774357
-Hartree energ DENC = -6690.23997455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 190.65091016
PAW double counting = 5422.29284980 -5396.61252015
entropy T*S EENTRO = -0.11154445
eigenvalues EBANDS = -799.72479786
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -159.20116887 eV
energy without entropy = -159.08962443 energy(sigma->0) = -159.16398739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.9909954E-03 (-0.7913043E-05)
number of electron 67.9999959 magnetization
augmentation part 1.9548474 magnetization
Broyden mixing:
rms(total) = 0.83110E-02 rms(broyden)= 0.82808E-02
rms(prec ) = 0.98946E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7763
8.0817 4.7945 2.5146 2.5146 1.8504 1.4649 1.4649 0.8942 0.8942 0.4135
0.4135 1.0942 1.0942 0.8031 0.8031 0.7703 1.0533 1.0533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 4761.99774357
-Hartree energ DENC = -6690.24083223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 190.64727585
PAW double counting = 5421.73717740 -5396.05685341
entropy T*S EENTRO = -0.11081335
eigenvalues EBANDS = -799.72202231
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -159.20215987 eV
energy without entropy = -159.09134652 energy(sigma->0) = -159.16522209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------