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 2024.08.18 22:02:04
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 = 95
LHFCALC = .TRUE.
HFSCREEN = 0.2
PRECFOCK = Normal
ALGO = Damped
TIME = 0.4
LMAXFOCK = 4
NKREDX = 1
NKREDY = 1
NKREDZ = 1
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .TRUE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.77 0.32 0.75
NPAR = 2
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 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 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
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
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
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
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!!)
PAW_PBE N 08Apr2002 :
energy of atom 5 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (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 0.401 0.431 0.483- 8 1.06 3 1.24 18 1.27 19 1.32 5 1.33 7 1.42 2 1.43 12 1.45
11 1.52 15 1.53 4 1.94 6 2.13
2 0.446 0.501 0.509- 12 1.06 5 1.10 1 1.43 7 1.73
3 0.360 0.370 0.490- 15 1.12 6 1.16 1 1.24
4 0.436 0.505 0.388- 9 0.87 10 0.94 8 1.07 1 1.94
5 0.414 0.471 0.560- 11 0.71 12 0.80 2 1.10 1 1.33 7 1.47
6 0.371 0.295 0.482- 16 0.84 15 0.85 14 0.87 3 1.16 1 2.13
7 0.359 0.505 0.503- 17 0.88 18 0.92 19 0.93 1 1.42 5 1.47 2 1.73
8 0.414 0.447 0.417- 1 1.06 4 1.07
9 0.427 0.551 0.421- 4 0.87
10 0.470 0.536 0.418- 4 0.94
11 0.394 0.439 0.583- 5 0.71 1 1.52
12 0.449 0.447 0.554- 5 0.80 2 1.06 1 1.45
13 0.444 0.583 0.551-
14 0.346 0.248 0.483- 6 0.87
15 0.405 0.329 0.474- 6 0.85 3 1.12 1 1.53
16 0.377 0.286 0.536- 6 0.84
17 0.383 0.553 0.494- 7 0.88
18 0.353 0.475 0.451- 7 0.92 1 1.27
19 0.341 0.449 0.515- 7 0.93 1 1.32
20 0.509 0.602 0.450- 22 0.84
21 0.540 0.611 0.517- 22 0.82
22 0.502 0.624 0.501- 21 0.82 20 0.84
LATTYP: Found a simple tetragonal cell.
ALAT = 15.0000000000
C/A-ratio = 1.3333333333
Lattice vectors:
A1 = ( 0.0000000000, 15.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 15.0000000000)
A3 = ( 20.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 4500.0000
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
position of ions in fractional coordinates (direct lattice)
0.401274900 0.431009030 0.483093630
0.445665870 0.501045710 0.508884230
0.359524820 0.370340860 0.489835720
0.436213960 0.505378370 0.387829950
0.413559320 0.471054400 0.560258280
0.371131070 0.295093160 0.481725680
0.359316740 0.504883020 0.503237130
0.414257350 0.446708510 0.416657500
0.426796330 0.551358140 0.420718420
0.469989280 0.536422560 0.417902820
0.394032040 0.439206450 0.583360570
0.448703260 0.447028770 0.554132600
0.444178800 0.583044820 0.551179510
0.345501360 0.247941330 0.482965140
0.404572480 0.329402800 0.474163360
0.377070980 0.285883750 0.536242250
0.383378790 0.552735030 0.493974940
0.352630720 0.475069990 0.450743800
0.341214240 0.448601390 0.514745530
0.508777390 0.602422990 0.450441120
0.539655630 0.611399930 0.517151320
0.501660340 0.623960750 0.500920290
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
Subroutine IBZKPT_HF returns following result:
==============================================
Found 1 k-points in 1st BZ
the following 1 k-points will be used (e.g. in the exchange kernel)
Following reciprocal coordinates: # in IRBZ
0.000000 0.000000 0.000000 1.00000000 1 t-inv F
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 38
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 = 2665 max aug-charges IRDMAX= 4859
dimension x,y,z NGX = 98 NGY = 80 NGZ = 80
dimension x,y,z NGXF= 196 NGYF= 160 NGZF= 160
support grid NGXF= 196 NGYF= 160 NGZF= 160
ions per type = 1 2 4 14 1
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
ROPT = -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 3 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 14.00
Ionic Valenz
ZVAL = 4.00 6.00 4.00 1.00 5.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.77 0.32 0.75
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 51.0000 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 = 53 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 = 0.66E-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 = 0.367729 0.694906 1.839838 0.135224
Thomas-Fermi vector in A = 1.293057
Write flags
LWAVE = T 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
EXXOEP = 0 0=HF, 1=EXX-LHF (local Hartree Fock) 2=EXX OEP
LHFCALC = T Hartree Fock is set to
LSYMGRAD= F symmetrize gradient (conserves proper symmetry)
PRECFOCK=normal Normal, Fast or Accurate (Low or Medium for compatibility)
LRHFCALC= F long range Hartree Fock
LRSCOR = F long range correlation only (use DFT for short range part)
LTHOMAS = F Thomas Fermi screening in HF
LMODELHF= F short range full HF, long range fraction AEXX
ENCUT4O = -1.0 cutoff for four orbital integrals eV
LMAXFOCK= 4 L truncation for augmentation on plane wave grid
LMAXFOCKAE= -1 L truncation for all-electron charge restoration on plane wave grid
NMAXFOCKAE= 1 number of basis functions for all-electron charge restoration
LFOCKAEDFT= F apply the AE augmentation even for DFT
NKREDX = 1 reduce k-point grid by
NKREDY = 1 reduce k-point grid by
NKREDZ = 1 reduce k-point grid by
SHIFTRED= F shift reduced grid of Gamma
HFKIDENT= F idential grid for each k-point
ODDONLY = F use only odd q-grid points
EVENONLY= F use only even q-grid points
HFALPHA = -1.0000 decay constant for conv. correction
MCALPHA = 0.0000 extent of test-charge in conv. correction in multipole expansion
AEXX = 0.2500 exact exchange contribution
HFSCREEN= 0.2000 screening length (either q_TF or 0.3 A-1)
HFSCREENC= 0.2000 screening length for correlation (either q_TF or 0.3 A-1)
HFRCUT = 0.0000 spherical cutoff for potential kernel
ALDAX = 0.7500 LDA exchange part
AGGAX = 0.7500 GGA exchange part
ALDAC = 1.0000 LDA correlation
AGGAC = 1.0000 GGA correlation
NBANDSGWLOW= 1 first orbital included in HF term
ENCUTFOCK= -1.0 apply spherical cutoff to Coloumb kernel
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
Conjugate gradient for all bands (Freysoldt, et al. PRB 79, 241103 (2009))
perform sub-space diagonalisation
before 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 12
real space projection scheme for non local part
use partial core corrections
no Harris-corrections to forces
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)
0.40127490 0.43100903 0.48309363
0.44566587 0.50104571 0.50888423
0.35952482 0.37034086 0.48983572
0.43621396 0.50537837 0.38782995
0.41355932 0.47105440 0.56025828
0.37113107 0.29509316 0.48172568
0.35931674 0.50488302 0.50323713
0.41425735 0.44670851 0.41665750
0.42679633 0.55135814 0.42071842
0.46998928 0.53642256 0.41790282
0.39403204 0.43920645 0.58336057
0.44870326 0.44702877 0.55413260
0.44417880 0.58304482 0.55117951
0.34550136 0.24794133 0.48296514
0.40457248 0.32940280 0.47416336
0.37707098 0.28588375 0.53624225
0.38337879 0.55273503 0.49397494
0.35263072 0.47506999 0.45074380
0.34121424 0.44860139 0.51474553
0.50877739 0.60242299 0.45044112
0.53965563 0.61139993 0.51715132
0.50166034 0.62396075 0.50092029
position of ions in cartesian coordinates (Angst):
8.02549800 6.46513545 7.24640445
8.91331740 7.51568565 7.63326345
7.19049640 5.55511290 7.34753580
8.72427920 7.58067555 5.81744925
8.27118640 7.06581600 8.40387420
7.42262140 4.42639740 7.22588520
7.18633480 7.57324530 7.54855695
8.28514700 6.70062765 6.24986250
8.53592660 8.27037210 6.31077630
9.39978560 8.04633840 6.26854230
7.88064080 6.58809675 8.75040855
8.97406520 6.70543155 8.31198900
8.88357600 8.74567230 8.26769265
6.91002720 3.71911995 7.24447710
8.09144960 4.94104200 7.11245040
7.54141960 4.28825625 8.04363375
7.66757580 8.29102545 7.40962410
7.05261440 7.12604985 6.76115700
6.82428480 6.72902085 7.72118295
10.17554780 9.03634485 6.75661680
10.79311260 9.17099895 7.75726980
10.03320680 9.35941125 7.51380435
--------------------------------------------------------------------------------------------------------
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)
Radii for the augmentation spheres in the non-local exchange
for species 1 augmentation radius 1.237 (default was 0.989)
energy cutoff for augmentation 1600.0
for species 2 augmentation radius 0.902 (default was 0.722)
energy cutoff for augmentation 1600.0
for species 3 augmentation radius 0.874 (default was 0.699)
energy cutoff for augmentation 1600.0
for species 4 augmentation radius 0.650 (default was 0.520)
energy cutoff for augmentation 1600.0
for species 5 augmentation radius 0.886 (default was 0.709)
energy cutoff for augmentation 1600.0
SETUP_FOCK is finished
total amount of memory used by VASP MPI-rank0 423956. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3413. kBytes
fftplans : 87706. kBytes
grid : 227924. kBytes
one-center: 67. kBytes
HF : 23. kBytes
wavefun : 74823. 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 51.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2541
Maximum index for augmentation-charges 2267 (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 : 106
total energy-change (2. order) : 0.8601670E+03 (-0.7925019E+03)
number of electron 51.0000000 magnetization
augmentation part 51.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 5373.56949182
-Hartree energ DENC = -6408.25317633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 168.96142234
PAW double counting = 1450.12005463 -1743.20965345
entropy T*S EENTRO = -0.08137769
eigenvalues EBANDS = 45.10875152
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = 860.16696221 eV
energy without entropy = 860.24833990 energy(sigma->0) = 860.19408811
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) :-0.5529280E+03 (-0.5043134E+03)
number of electron 51.0000000 magnetization
augmentation part 51.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 5373.56949182
-Hartree energ DENC = -6408.25317633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 168.96142234
PAW double counting = 1450.12005463 -1743.20965345
entropy T*S EENTRO = 0.02215583
eigenvalues EBANDS = -507.92278253
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = 307.23896167 eV
energy without entropy = 307.21680584 energy(sigma->0) = 307.23157640
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) :-0.4755997E+03 (-0.4513877E+03)
number of electron 51.0000000 magnetization
augmentation part 51.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 5373.56949182
-Hartree energ DENC = -6408.25317633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 168.96142234
PAW double counting = 1450.12005463 -1743.20965345
entropy T*S EENTRO = -0.07138993
eigenvalues EBANDS = -983.42891602
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -168.36071757 eV
energy without entropy = -168.28932765 energy(sigma->0) = -168.33692093
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.1868939E+03 (-0.1820504E+03)
number of electron 51.0000000 magnetization
augmentation part 51.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 5373.56949182
-Hartree energ DENC = -6408.25317633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 168.96142234
PAW double counting = 1450.12005463 -1743.20965345
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -1170.33776372
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -355.25459430 eV
energy without entropy = -355.19817535 energy(sigma->0) = -355.23578799
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.2798317E+03 (-0.4221280E+02)
number of electron 51.0000011 magnetization
augmentation part 3.2337616 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 5373.56949182
-Hartree energ DENC = -6408.25317633
-exchange EXHF = 143.09851086
-V(xc)+E(xc) XCENC = 129.42488503
PAW double counting = 1479.12216159 -1469.61099418
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -1296.66880151
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -75.42289231 eV
energy without entropy = -75.36647335 energy(sigma->0) = -75.40408599
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.8714925E+02 (-0.1015841E+03)
number of electron 51.0000012 magnetization
augmentation part 2.5128813 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 5373.56949182
-Hartree energ DENC = -7251.08146854
-exchange EXHF = 149.65074481
-V(xc)+E(xc) XCENC = 154.12329855
PAW double counting = 23591.42696959 -23589.02632595
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -390.83137831
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = 11.72636237 eV
energy without entropy = 11.78278133 energy(sigma->0) = 11.74516869
exchange ACFDT corr. = -0.61868842 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3517056E+02 (-0.2073028E+02)
number of electron 51.0000013 magnetization
augmentation part 2.4323562 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 5373.56949182
-Hartree energ DENC = -6542.33806139
-exchange EXHF = 130.49707704
-V(xc)+E(xc) XCENC = 136.77966953
PAW double counting = 22065.95919826 -22060.36131056
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -1101.44529227
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -23.44419718 eV
energy without entropy = -23.38777822 energy(sigma->0) = -23.42539086
exchange ACFDT corr. = -0.35564603 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.8274650E+01 (-0.1174565E+02)
number of electron 51.0000014 magnetization
augmentation part 2.5104777 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 5373.56949182
-Hartree energ DENC = -6653.38680675
-exchange EXHF = 132.60487783
-V(xc)+E(xc) XCENC = 138.36636712
PAW double counting = 21457.07301485 -21451.00450238
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -1002.83632046
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -31.71884757 eV
energy without entropy = -31.66242861 energy(sigma->0) = -31.70004125
exchange ACFDT corr. = -0.32956243 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3727750E+01 (-0.4275795E+01)
number of electron 51.0000014 magnetization
augmentation part 2.5213468 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 5373.56949182
-Hartree energ DENC = -6811.45072929
-exchange EXHF = 136.55127414
-V(xc)+E(xc) XCENC = 141.86660621
PAW double counting = 21108.78714500 -21102.98765255
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -855.67776359
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -35.44659787 eV
energy without entropy = -35.39017891 energy(sigma->0) = -35.42779155
exchange ACFDT corr. = -0.33687474 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1920641E+01 (-0.2050468E+01)
number of electron 51.0000014 magnetization
augmentation part 2.4926746 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 5373.56949182
-Hartree energ DENC = -6826.23251378
-exchange EXHF = 137.05612608
-V(xc)+E(xc) XCENC = 142.28384832
PAW double counting = 20853.51405170 -20847.75867961
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -843.69459338
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -37.36723845 eV
energy without entropy = -37.31081949 energy(sigma->0) = -37.34843213
exchange ACFDT corr. = -0.33598373 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.9874376E+00 (-0.5904011E+00)
number of electron 51.0000014 magnetization
augmentation part 2.4895372 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 5373.56949182
-Hartree energ DENC = -6782.77387034
-exchange EXHF = 136.03081225
-V(xc)+E(xc) XCENC = 141.34658462
PAW double counting = 20760.98892373 -20755.14136694
entropy T*S EENTRO = -0.05641883
eigenvalues EBANDS = -886.27028159
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -38.35467605 eV
energy without entropy = -38.29825721 energy(sigma->0) = -38.33586977
exchange ACFDT corr. = -0.33122420 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3441794E+00 (-0.3206597E+00)
number of electron 51.0000014 magnetization
augmentation part 2.4968475 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 5373.56949182
-Hartree energ DENC = -6777.84838206
-exchange EXHF = 135.89501590
-V(xc)+E(xc) XCENC = 141.24530672
PAW double counting = 20791.04883566 -20785.19976290
entropy T*S EENTRO = -0.05636922
eigenvalues EBANDS = -891.30439112
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -38.69885546 eV
energy without entropy = -38.64248624 energy(sigma->0) = -38.68006572
exchange ACFDT corr. = -0.32855535 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1764630E+00 (-0.1179148E+00)
number of electron 51.0000014 magnetization
augmentation part 2.4975268 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 5373.56949182
-Hartree energ DENC = -6789.90864593
-exchange EXHF = 136.13976798
-V(xc)+E(xc) XCENC = 141.49472877
PAW double counting = 20853.09400599 -20847.28004151
entropy T*S EENTRO = -0.05583626
eigenvalues EBANDS = -879.87970578
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -38.87531851 eV
energy without entropy = -38.81948225 energy(sigma->0) = -38.85670642
exchange ACFDT corr. = -0.32735287 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.7497586E-01 (-0.5862175E-01)
number of electron 51.0000014 magnetization
augmentation part 2.4932035 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 5373.56949182
-Hartree energ DENC = -6793.45207759
-exchange EXHF = 136.17824924
-V(xc)+E(xc) XCENC = 141.54779812
PAW double counting = 20908.09800567 -20902.29371918
entropy T*S EENTRO = -0.05481745
eigenvalues EBANDS = -876.49365554
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -38.95029437 eV
energy without entropy = -38.89547692 energy(sigma->0) = -38.93202189
exchange ACFDT corr. = -0.32542310 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3737605E-01 (-0.2526224E-01)
number of electron 51.0000014 magnetization
augmentation part 2.4911112 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 5373.56949182
-Hartree energ DENC = -6789.54469359
-exchange EXHF = 136.06076583
-V(xc)+E(xc) XCENC = 141.44839863
PAW double counting = 20951.56427672 -20945.74709532
entropy T*S EENTRO = -0.05412769
eigenvalues EBANDS = -880.23544642
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -38.98767042 eV
energy without entropy = -38.93354273 energy(sigma->0) = -38.96962786
exchange ACFDT corr. = -0.32236560 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1754701E-01 (-0.1204913E-01)
number of electron 51.0000014 magnetization
augmentation part 2.4916277 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 5373.56949182
-Hartree energ DENC = -6787.32339463
-exchange EXHF = 136.00670649
-V(xc)+E(xc) XCENC = 141.40144573
PAW double counting = 20985.33825496 -20979.51255716
entropy T*S EENTRO = -0.05400479
eigenvalues EBANDS = -882.38248631
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -39.00521743 eV
energy without entropy = -38.95121264 energy(sigma->0) = -38.98721583
exchange ACFDT corr. = -0.32001689 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.9035750E-02 (-0.6163378E-02)
number of electron 51.0000014 magnetization
augmentation part 2.4921668 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 5373.56949182
-Hartree energ DENC = -6787.82875872
-exchange EXHF = 136.02189503
-V(xc)+E(xc) XCENC = 141.41642948
PAW double counting = 21009.40143206 -21003.57596027
entropy T*S EENTRO = -0.05418527
eigenvalues EBANDS = -881.91622714
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -39.01425318 eV
energy without entropy = -38.96006790 energy(sigma->0) = -38.99619142
exchange ACFDT corr. = -0.31901504 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4916022E-02 (-0.3675023E-02)
number of electron 51.0000014 magnetization
augmentation part 2.4920382 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 5373.56949182
-Hartree energ DENC = -6788.36846207
-exchange EXHF = 136.03503745
-V(xc)+E(xc) XCENC = 141.42887221
PAW double counting = 21024.53384445 -21018.70909781
entropy T*S EENTRO = -0.05444167
eigenvalues EBANDS = -881.40611933
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -39.01916920 eV
energy without entropy = -38.96472753 energy(sigma->0) = -39.00102198
exchange ACFDT corr. = -0.31868816 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3089324E-02 (-0.2369834E-02)
number of electron 51.0000014 magnetization
augmentation part 2.4917766 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 5373.56949182
-Hartree energ DENC = -6788.14372248
-exchange EXHF = 136.02903613
-V(xc)+E(xc) XCENC = 141.42311751
PAW double counting = 21033.78925496 -21027.96303648
entropy T*S EENTRO = -0.05467970
eigenvalues EBANDS = -881.62340768
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -39.02225852 eV
energy without entropy = -38.96757882 energy(sigma->0) = -39.00403196
exchange ACFDT corr. = -0.31849822 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2050920E-02 (-0.1581938E-02)
number of electron 51.0000014 magnetization
augmentation part 2.4917734 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 5373.56949182
-Hartree energ DENC = -6787.73825611
-exchange EXHF = 136.02041998
-V(xc)+E(xc) XCENC = 141.41447675
PAW double counting = 21039.68087610 -21033.85259679
entropy T*S EENTRO = -0.05487315
eigenvalues EBANDS = -882.01549085
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -39.02430944 eV
energy without entropy = -38.96943629 energy(sigma->0) = -39.00601839
exchange ACFDT corr. = -0.31831881 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1420070E-02 (-0.1129629E-02)
number of electron 51.0000014 magnetization
augmentation part 2.4918674 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 5373.56949182
-Hartree energ DENC = -6787.61068392
-exchange EXHF = 136.01973667
-V(xc)+E(xc) XCENC = 141.41285030
PAW double counting = 21043.31212679 -21037.48270716
entropy T*S EENTRO = -0.05502020
eigenvalues EBANDS = -882.14312023
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -39.02572951 eV
energy without entropy = -38.97070931 energy(sigma->0) = -39.00738945
exchange ACFDT corr. = -0.31816719 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1028643E-02 (-0.8279902E-03)
number of electron 51.0000014 magnetization
augmentation part 2.4919173 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 5373.56949182
-Hartree energ DENC = -6787.60451746
-exchange EXHF = 136.02189732
-V(xc)+E(xc) XCENC = 141.41371957
PAW double counting = 21045.30429870 -21039.47413790
entropy T*S EENTRO = -0.05512762
eigenvalues EBANDS = -882.15393935
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -39.02675816 eV
energy without entropy = -38.97163054 energy(sigma->0) = -39.00838228
exchange ACFDT corr. = -0.31802964 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.7608143E-03 (-0.6231029E-03)
number of electron 51.0000014 magnetization
augmentation part 2.4919330 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 5373.56949182
-Hartree energ DENC = -6787.55578857
-exchange EXHF = 136.02276676
-V(xc)+E(xc) XCENC = 141.41334837
PAW double counting = 21046.14970937 -21040.31875514
entropy T*S EENTRO = -0.05520436
eigenvalues EBANDS = -882.20461332
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -39.02751897 eV
energy without entropy = -38.97231461 energy(sigma->0) = -39.00911752
exchange ACFDT corr. = -0.31788226 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5760948E-03 (-0.4678948E-03)
number of electron 51.0000014 magnetization
augmentation part 2.4919731 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 5373.56949182
-Hartree energ DENC = -6787.46276893
-exchange EXHF = 136.02255454
-V(xc)+E(xc) XCENC = 141.41198254
PAW double counting = 21046.30688495 -21040.47507710
entropy T*S EENTRO = -0.05525848
eigenvalues EBANDS = -882.29740788
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -39.02809507 eV
energy without entropy = -38.97283659 energy(sigma->0) = -39.00967557
exchange ACFDT corr. = -0.31772996 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4372843E-03 (-0.3627667E-03)
number of electron 51.0000014 magnetization
augmentation part 2.4920394 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 5373.56949182
-Hartree energ DENC = -6787.38017061
-exchange EXHF = 136.02266109
-V(xc)+E(xc) XCENC = 141.41095901
PAW double counting = 21046.08125354 -21040.24870835
entropy T*S EENTRO = -0.05529566
eigenvalues EBANDS = -882.38020973
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -39.02853235 eV
energy without entropy = -38.97323669 energy(sigma->0) = -39.01010046
exchange ACFDT corr. = -0.31759727 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3424109E-03 (-0.2911354E-03)
number of electron 51.0000014 magnetization
augmentation part 2.4921127 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 5373.56949182
-Hartree energ DENC = -6787.31912923
-exchange EXHF = 136.02317778
-V(xc)+E(xc) XCENC = 141.41038548
PAW double counting = 21045.67685796 -21039.84369666
entropy T*S EENTRO = -0.05532019
eigenvalues EBANDS = -882.44211561
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -39.02887476 eV
energy without entropy = -38.97355457 energy(sigma->0) = -39.01043470
exchange ACFDT corr. = -0.31748648 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2769418E-03 (-0.2400040E-03)
number of electron 51.0000014 magnetization
augmentation part 2.4921872 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 5373.56949182
-Hartree energ DENC = -6787.26618363
-exchange EXHF = 136.02370338
-V(xc)+E(xc) XCENC = 141.40989074
PAW double counting = 21045.19175933 -21039.35807988
entropy T*S EENTRO = -0.05533554
eigenvalues EBANDS = -882.49586264
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -39.02915170 eV
energy without entropy = -38.97381616 energy(sigma->0) = -39.01070652
exchange ACFDT corr. = -0.31739042 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2297469E-03 (-0.2025626E-03)
number of electron 51.0000014 magnetization
augmentation part 2.4922643 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 5373.56949182
-Hartree energ DENC = -6787.21332331
-exchange EXHF = 136.02410318
-V(xc)+E(xc) XCENC = 141.40934517
PAW double counting = 21044.67646100 -21038.84232756
entropy T*S EENTRO = -0.05534445
eigenvalues EBANDS = -882.54924556
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -39.02938145 eV
energy without entropy = -38.97403699 energy(sigma->0) = -39.01093330
exchange ACFDT corr. = -0.31730471 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1947447E-03 (-0.1738046E-03)
number of electron 51.0000014 magnetization
augmentation part 2.4923427 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 5373.56949182
-Hartree energ DENC = -6787.16325594
-exchange EXHF = 136.02447537
-V(xc)+E(xc) XCENC = 141.40883701
PAW double counting = 21044.15771922 -21038.32318988
entropy T*S EENTRO = -0.05534890
eigenvalues EBANDS = -882.59975869
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -39.02957619 eV
energy without entropy = -38.97422729 energy(sigma->0) = -39.01112656
exchange ACFDT corr. = -0.31722890 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1675924E-03 (-0.1508162E-03)
number of electron 51.0000014 magnetization
augmentation part 2.4924191 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 5373.56949182
-Hartree energ DENC = -6787.11770258
-exchange EXHF = 136.02484904
-V(xc)+E(xc) XCENC = 141.40838922
PAW double counting = 21043.64882897 -21037.81396924
entropy T*S EENTRO = -0.05535021
eigenvalues EBANDS = -882.64573148
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -39.02974379 eV
energy without entropy = -38.97439358 energy(sigma->0) = -39.01129372
exchange ACFDT corr. = -0.31716342 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1457359E-03 (-0.1319679E-03)
number of electron 51.0000014 magnetization
augmentation part 2.4924931 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 5373.56949182
-Hartree energ DENC = -6787.07578930
-exchange EXHF = 136.02519634
-V(xc)+E(xc) XCENC = 141.40797304
PAW double counting = 21043.12653198 -21037.29136164
entropy T*S EENTRO = -0.05534926
eigenvalues EBANDS = -882.68803091
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -39.02988952 eV
energy without entropy = -38.97454027 energy(sigma->0) = -39.01143977
exchange ACFDT corr. = -0.31710797 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1277264E-03 (-0.1162670E-03)
number of electron 51.0000014 magnetization
augmentation part 2.4925646 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 5373.56949182
-Hartree energ DENC = -6787.03725693
-exchange EXHF = 136.02552936
-V(xc)+E(xc) XCENC = 141.40759350
PAW double counting = 21042.61528054 -21036.77983475
entropy T*S EENTRO = -0.05534665
eigenvalues EBANDS = -882.72692090
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -39.03001725 eV
energy without entropy = -38.97467060 energy(sigma->0) = -39.01156836
exchange ACFDT corr. = -0.31706172 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1126791E-03 (-0.1031226E-03)
number of electron 51.0000014 magnetization
augmentation part 2.4926325 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 5373.56949182
-Hartree energ DENC = -6787.00209275
-exchange EXHF = 136.02586426
-V(xc)+E(xc) XCENC = 141.40726043
PAW double counting = 21042.12499510 -21036.28930639
entropy T*S EENTRO = -0.05534281
eigenvalues EBANDS = -882.76244509
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -39.03012993 eV
energy without entropy = -38.97478712 energy(sigma->0) = -39.01168233
exchange ACFDT corr. = -0.31702379 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1000556E-03 (-0.9198534E-04)
number of electron 51.0000014 magnetization
augmentation part 2.4926970 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 5373.56949182
-Hartree energ DENC = -6786.96994909
-exchange EXHF = 136.02619530
-V(xc)+E(xc) XCENC = 141.40696352
PAW double counting = 21041.65741033 -21035.82150400
entropy T*S EENTRO = -0.05533801
eigenvalues EBANDS = -882.79494441
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -39.03022998 eV
energy without entropy = -38.97489198 energy(sigma->0) = -39.01178398
exchange ACFDT corr. = -0.31699326 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.8934200E-04 (-0.8250222E-04)
number of electron 51.0000014 magnetization
augmentation part 2.4927578 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 5373.56949182
-Hartree energ DENC = -6786.94069326
-exchange EXHF = 136.02652627
-V(xc)+E(xc) XCENC = 141.40670230
PAW double counting = 21041.21216766 -21035.37606259
entropy T*S EENTRO = -0.05533247
eigenvalues EBANDS = -882.82456288
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -39.03031933 eV
energy without entropy = -38.97498685 energy(sigma->0) = -39.01187517
exchange ACFDT corr. = -0.31696924 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.8020570E-04 (-0.7431809E-04)
number of electron 51.0000014 magnetization
augmentation part 2.4928154 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 5373.56949182
-Hartree energ DENC = -6786.91407834
-exchange EXHF = 136.02685865
-V(xc)+E(xc) XCENC = 141.40647603
PAW double counting = 21040.78736103 -21034.95106037
entropy T*S EENTRO = -0.05532636
eigenvalues EBANDS = -882.85156524
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -39.03039953 eV
energy without entropy = -38.97507317 energy(sigma->0) = -39.01195741
exchange ACFDT corr. = -0.31695095 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.7231259E-04 (-0.6718775E-04)
number of electron 51.0000014 magnetization
augmentation part 2.4928697 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 5373.56949182
-Hartree energ DENC = -6786.88980097
-exchange EXHF = 136.02719074
-V(xc)+E(xc) XCENC = 141.40627942
PAW double counting = 21040.38253506 -21034.54606950
entropy T*S EENTRO = -0.05531981
eigenvalues EBANDS = -882.87622141
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -39.03047184 eV
energy without entropy = -38.97515204 energy(sigma->0) = -39.01203191
exchange ACFDT corr. = -0.31693767 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6542434E-04 (-0.6100107E-04)
number of electron 51.0000014 magnetization
augmentation part 2.4929207 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 5373.56949182
-Hartree energ DENC = -6786.86752169
-exchange EXHF = 136.02751913
-V(xc)+E(xc) XCENC = 141.40610813
PAW double counting = 21039.99651886 -21034.15989235
entropy T*S EENTRO = -0.05531292
eigenvalues EBANDS = -882.89889072
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -39.03053727 eV
energy without entropy = -38.97522435 energy(sigma->0) = -39.01209963
exchange ACFDT corr. = -0.31692874 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5944493E-04 (-0.5561218E-04)
number of electron 51.0000014 magnetization
augmentation part 2.4929687 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 5373.56949182
-Hartree energ DENC = -6786.84704682
-exchange EXHF = 136.02784236
-V(xc)+E(xc) XCENC = 141.40595871
PAW double counting = 21039.61638491 -21033.77961659
entropy T*S EENTRO = -0.05530578
eigenvalues EBANDS = -882.91974756
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -39.03059671 eV
energy without entropy = -38.97529094 energy(sigma->0) = -39.01216145
exchange ACFDT corr. = -0.31692358 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5422980E-04 (-0.5090083E-04)
number of electron 51.0000014 magnetization
augmentation part 2.4930142 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 5373.56949182
-Hartree energ DENC = -6786.82819200
-exchange EXHF = 136.02815827
-V(xc)+E(xc) XCENC = 141.40582728
PAW double counting = 21039.24066558 -21033.40376986
entropy T*S EENTRO = -0.05529847
eigenvalues EBANDS = -882.93897562
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -39.03065094 eV
energy without entropy = -38.97535248 energy(sigma->0) = -39.01221812
exchange ACFDT corr. = -0.31692169 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4966564E-04 (-0.4684762E-04)
number of electron 51.0000014 magnetization
augmentation part 2.4930568 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 5373.56949182
-Hartree energ DENC = -6786.81103069
-exchange EXHF = 136.02847224
-V(xc)+E(xc) XCENC = 141.40571703
PAW double counting = 21038.87048390 -21033.03347256
entropy T*S EENTRO = -0.05529106
eigenvalues EBANDS = -882.95651325
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -39.03070061 eV
energy without entropy = -38.97540955 energy(sigma->0) = -39.01227026
exchange ACFDT corr. = -0.31692260 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4573515E-04 (-0.4323779E-04)
number of electron 51.0000014 magnetization
augmentation part 2.4930971 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 5373.56949182
-Hartree energ DENC = -6786.79521304
-exchange EXHF = 136.02877795
-V(xc)+E(xc) XCENC = 141.40562002
PAW double counting = 21038.50579305 -21032.66867413
entropy T*S EENTRO = -0.05528361
eigenvalues EBANDS = -882.97270032
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -39.03074634 eV
energy without entropy = -38.97546273 energy(sigma->0) = -39.01231847
exchange ACFDT corr. = -0.31692590 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4223064E-04 (-0.3999749E-04)
number of electron 51.0000014 magnetization
augmentation part 2.4931347 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 5373.56949182
-Hartree energ DENC = -6786.78086079
-exchange EXHF = 136.02908396
-V(xc)+E(xc) XCENC = 141.40554216
PAW double counting = 21038.14738982 -21032.31018581
entropy T*S EENTRO = -0.05527620
eigenvalues EBANDS = -882.98741548
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -39.03078857 eV
energy without entropy = -38.97551238 energy(sigma->0) = -39.01236318
exchange ACFDT corr. = -0.31693125 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3907987E-04 (-0.3710862E-04)
number of electron 51.0000014 magnetization
augmentation part 2.4931704 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 5373.56949182
-Hartree energ DENC = -6786.76736813
-exchange EXHF = 136.02937502
-V(xc)+E(xc) XCENC = 141.40546817
PAW double counting = 21037.77217171 -21031.93487492
entropy T*S EENTRO = -0.05526885
eigenvalues EBANDS = -883.00126450
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -39.03082765 eV
energy without entropy = -38.97555880 energy(sigma->0) = -39.01240470
exchange ACFDT corr. = -0.31693834 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3626615E-04 (-0.3447512E-04)
number of electron 51.0000014 magnetization
augmentation part 2.4932034 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 5373.56949182
-Hartree energ DENC = -6786.75518898
-exchange EXHF = 136.02966920
-V(xc)+E(xc) XCENC = 141.40541296
PAW double counting = 21037.40032699 -21031.56294191
entropy T*S EENTRO = -0.05526162
eigenvalues EBANDS = -883.01381450
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -39.03086392 eV
energy without entropy = -38.97560230 energy(sigma->0) = -39.01244338
exchange ACFDT corr. = -0.31694691 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3369942E-04 (-0.3209884E-04)
number of electron 51.0000014 magnetization
augmentation part 2.4932354 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 5373.56949182
-Hartree energ DENC = -6786.74340349
-exchange EXHF = 136.02994134
-V(xc)+E(xc) XCENC = 141.40535223
PAW double counting = 21037.03901806 -21031.20155254
entropy T*S EENTRO = -0.05525452
eigenvalues EBANDS = -883.02593276
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -39.03089762 eV
energy without entropy = -38.97564310 energy(sigma->0) = -39.01247945
exchange ACFDT corr. = -0.31695675 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3138117E-04 (-0.2989310E-04)
number of electron 51.0000014 magnetization
augmentation part 2.4932641 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 5373.56949182
-Hartree energ DENC = -6786.73305871
-exchange EXHF = 136.03022644
-V(xc)+E(xc) XCENC = 141.40531735
PAW double counting = 21036.68939479 -21030.85185218
entropy T*S EENTRO = -0.05524756
eigenvalues EBANDS = -883.03664336
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -39.03092900 eV
energy without entropy = -38.97568144 energy(sigma->0) = -39.01251315
exchange ACFDT corr. = -0.31696768 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------