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 2024.08.19 09:35:48
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 0.429 0.450 0.483- 2 1.61 4 1.85 3 1.94 5 2.12
2 0.490 0.478 0.548- 12 1.26 1 1.61
3 0.382 0.339 0.458- 6 1.56 1 1.94
4 0.472 0.475 0.378- 8 1.07 9 1.09 10 1.23 1 1.85
5 0.370 0.519 0.578- 7 1.82 1 2.12
6 0.377 0.255 0.519- 14 1.09 15 1.09 16 1.09 3 1.56
7 0.326 0.526 0.472- 19 0.98 17 1.16 18 1.21 5 1.82
8 0.466 0.423 0.331- 4 1.07
9 0.451 0.540 0.361- 4 1.09
10 0.532 0.490 0.386- 4 1.23
11 0.329 0.473 0.646-
12 0.461 0.443 0.614- 2 1.26
13 0.423 0.585 0.582-
14 0.336 0.222 0.485- 6 1.09
15 0.426 0.225 0.512- 6 1.09
16 0.364 0.272 0.588- 6 1.09
17 0.336 0.601 0.459- 7 1.16
18 0.331 0.497 0.396- 7 1.21
19 0.287 0.491 0.490- 7 0.98
20 0.509 0.639 0.444- 22 1.09
21 0.545 0.647 0.542- 22 1.13
22 0.497 0.669 0.509- 20 1.09 21 1.13
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)
0.428635980 0.450034510 0.483076360
0.489635420 0.477628430 0.547671860
0.382398530 0.338992240 0.457839930
0.472230380 0.475416970 0.377616250
0.369587990 0.518720520 0.577991790
0.376631060 0.255265060 0.519227650
0.326373890 0.526029960 0.471547290
0.465848670 0.422814580 0.330559210
0.450896820 0.540313280 0.361126020
0.532239990 0.489772260 0.385842310
0.328921550 0.473206780 0.646296680
0.461249380 0.443053530 0.614000640
0.422748950 0.585221850 0.581639770
0.335904320 0.221664790 0.484509280
0.425780560 0.224502040 0.512093300
0.364313180 0.272124500 0.588191660
0.336077250 0.601416300 0.458810840
0.330721230 0.497344750 0.396358830
0.287318720 0.490943100 0.490332380
0.508812760 0.639266020 0.444376610
0.545307940 0.647181110 0.542242190
0.497471120 0.669079150 0.508812980
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)
0.42863598 0.45003451 0.48307636
0.48963542 0.47762843 0.54767186
0.38239853 0.33899224 0.45783993
0.47223038 0.47541697 0.37761625
0.36958799 0.51872052 0.57799179
0.37663106 0.25526506 0.51922765
0.32637389 0.52602996 0.47154729
0.46584867 0.42281458 0.33055921
0.45089682 0.54031328 0.36112602
0.53223999 0.48977226 0.38584231
0.32892155 0.47320678 0.64629668
0.46124938 0.44305353 0.61400064
0.42274895 0.58522185 0.58163977
0.33590432 0.22166479 0.48450928
0.42578056 0.22450204 0.51209330
0.36431318 0.27212450 0.58819166
0.33607725 0.60141630 0.45881084
0.33072123 0.49734475 0.39635883
0.28731872 0.49094310 0.49033238
0.50881276 0.63926602 0.44437661
0.54530794 0.64718111 0.54224219
0.49747112 0.66907915 0.50881298
position of ions in cartesian coordinates (Angst):
8.57271960 6.75051765 7.24614540
9.79270840 7.16442645 8.21507790
7.64797060 5.08488360 6.86759895
9.44460760 7.13125455 5.66424375
7.39175980 7.78080780 8.66987685
7.53262120 3.82897590 7.78841475
6.52747780 7.89044940 7.07320935
9.31697340 6.34221870 4.95838815
9.01793640 8.10469920 5.41689030
10.64479980 7.34658390 5.78763465
6.57843100 7.09810170 9.69445020
9.22498760 6.64580295 9.21000960
8.45497900 8.77832775 8.72459655
6.71808640 3.32497185 7.26763920
8.51561120 3.36753060 7.68139950
7.28626360 4.08186750 8.82287490
6.72154500 9.02124450 6.88216260
6.61442460 7.46017125 5.94538245
5.74637440 7.36414650 7.35498570
10.17625520 9.58899030 6.66564915
10.90615880 9.70771665 8.13363285
9.94942240 10.03618725 7.63219470
--------------------------------------------------------------------------------------------------------
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 423957. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3414. 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 2542
Maximum index for augmentation-charges 2251 (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 : 90
total energy-change (2. order) : 0.4746116E+03 (-0.7093404E+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 = 2969.37918699
-Hartree energ DENC = -4448.50954483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 147.58523416
PAW double counting = 1450.12005463 -1743.20965345
entropy T*S EENTRO = -0.02120880
eigenvalues EBANDS = 125.31609624
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = 474.61161430 eV
energy without entropy = 474.63282310 energy(sigma->0) = 474.61868390
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) :-0.3308501E+03 (-0.3089064E+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 = 2969.37918699
-Hartree energ DENC = -4448.50954483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 147.58523416
PAW double counting = 1450.12005463 -1743.20965345
entropy T*S EENTRO = -0.01889495
eigenvalues EBANDS = -205.53633961
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = 143.76149229 eV
energy without entropy = 143.78038725 energy(sigma->0) = 143.76779061
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) :-0.3442338E+03 (-0.3183133E+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 = 2969.37918699
-Hartree energ DENC = -4448.50954483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 147.58523416
PAW double counting = 1450.12005463 -1743.20965345
entropy T*S EENTRO = -0.00736882
eigenvalues EBANDS = -549.78171299
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -200.47235496 eV
energy without entropy = -200.46498614 energy(sigma->0) = -200.46989869
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) :-0.1818614E+03 (-0.1777132E+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 = 2969.37918699
-Hartree energ DENC = -4448.50954483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 147.58523416
PAW double counting = 1450.12005463 -1743.20965345
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -731.59409010
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -382.33378220 eV
energy without entropy = -382.27736325 energy(sigma->0) = -382.31497588
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) : 0.2611881E+03 (-0.6110664E+02)
number of electron 51.0000060 magnetization
augmentation part 2.3583376 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 2969.37918699
-Hartree energ DENC = -4448.50954483
-exchange EXHF = 110.69855731
-V(xc)+E(xc) XCENC = 113.54986398
PAW double counting = 1479.12216159 -1469.61099418
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -849.66994295
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -121.14568170 eV
energy without entropy = -121.08926274 energy(sigma->0) = -121.12687538
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3485513E+02 (-0.6644606E+02)
number of electron 51.0000045 magnetization
augmentation part 1.7684765 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 2969.37918699
-Hartree energ DENC = -4730.72629009
-exchange EXHF = 122.63579738
-V(xc)+E(xc) XCENC = 127.93818385
PAW double counting = 4817.25532001 -4810.08425893
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -556.58352080
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -86.29055120 eV
energy without entropy = -86.23413224 energy(sigma->0) = -86.27174488
exchange ACFDT corr. = -0.25691140 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2573542E+02 (-0.1287391E+02)
number of electron 51.0000044 magnetization
augmentation part 1.6533216 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 2969.37918699
-Hartree energ DENC = -4505.70001297
-exchange EXHF = 110.70467039
-V(xc)+E(xc) XCENC = 117.03568762
PAW double counting = 4751.02225193 -4742.29868107
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -786.06410270
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -112.02596942 eV
energy without entropy = -111.96955046 energy(sigma->0) = -112.00716310
exchange ACFDT corr. = -0.30792875 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5999784E+01 (-0.8022728E+01)
number of electron 51.0000047 magnetization
augmentation part 1.7269622 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 2969.37918699
-Hartree energ DENC = -4584.51211935
-exchange EXHF = 112.16184598
-V(xc)+E(xc) XCENC = 118.22837812
PAW double counting = 4629.54433037 -4620.37422027
entropy T*S EENTRO = -0.05641881
eigenvalues EBANDS = -716.34818530
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -118.02575306 eV
energy without entropy = -117.96933426 energy(sigma->0) = -118.00694680
exchange ACFDT corr. = -0.27355837 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3493570E+01 (-0.2177860E+01)
number of electron 51.0000048 magnetization
augmentation part 1.7692100 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 2969.37918699
-Hartree energ DENC = -4668.76547847
-exchange EXHF = 115.66503581
-V(xc)+E(xc) XCENC = 121.36615911
PAW double counting = 4444.10293290 -4434.97805618
entropy T*S EENTRO = -0.05641351
eigenvalues EBANDS = -642.18413331
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -121.51932260 eV
energy without entropy = -121.46290909 energy(sigma->0) = -121.50051810
exchange ACFDT corr. = -0.33179798 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1202157E+01 (-0.1167060E+01)
number of electron 51.0000048 magnetization
augmentation part 1.7650036 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 2969.37918699
-Hartree energ DENC = -4671.41159424
-exchange EXHF = 116.22344972
-V(xc)+E(xc) XCENC = 121.83608067
PAW double counting = 4275.64636393 -4266.63653877
entropy T*S EENTRO = -0.05638208
eigenvalues EBANDS = -641.65346345
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -122.72147932 eV
energy without entropy = -122.66509724 energy(sigma->0) = -122.70268529
exchange ACFDT corr. = -0.42452290 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5815284E+00 (-0.4302868E+00)
number of electron 51.0000048 magnetization
augmentation part 1.7686746 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 2969.37918699
-Hartree energ DENC = -4649.24412005
-exchange EXHF = 115.49861142
-V(xc)+E(xc) XCENC = 121.15009586
PAW double counting = 4158.19906657 -4149.19868358
entropy T*S EENTRO = -0.05512963
eigenvalues EBANDS = -662.98223219
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -123.30300771 eV
energy without entropy = -123.24787808 energy(sigma->0) = -123.28463116
exchange ACFDT corr. = -0.50412398 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2503584E+00 (-0.1719650E+00)
number of electron 51.0000049 magnetization
augmentation part 1.7739971 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 2969.37918699
-Hartree energ DENC = -4647.07387059
-exchange EXHF = 115.42158604
-V(xc)+E(xc) XCENC = 121.10051301
PAW double counting = 4107.45424631 -4098.44694308
entropy T*S EENTRO = -0.04928295
eigenvalues EBANDS = -665.28440450
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -123.55336608 eV
energy without entropy = -123.50408313 energy(sigma->0) = -123.53693843
exchange ACFDT corr. = -0.48249866 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.9861188E-01 (-0.7691961E-01)
number of electron 51.0000049 magnetization
augmentation part 1.7721657 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 2969.37918699
-Hartree energ DENC = -4654.34847757
-exchange EXHF = 115.61428609
-V(xc)+E(xc) XCENC = 121.28305017
PAW double counting = 4093.45766387 -4084.45901769
entropy T*S EENTRO = -0.04205700
eigenvalues EBANDS = -658.48083623
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -123.65197796 eV
energy without entropy = -123.60992097 energy(sigma->0) = -123.63795896
exchange ACFDT corr. = -0.43527175 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4338561E-01 (-0.5203161E-01)
number of electron 51.0000048 magnetization
augmentation part 1.7706206 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 2969.37918699
-Hartree energ DENC = -4656.68206005
-exchange EXHF = 115.64344723
-V(xc)+E(xc) XCENC = 121.29620256
PAW double counting = 4090.73783269 -4081.74298595
entropy T*S EENTRO = -0.03266655
eigenvalues EBANDS = -656.23637940
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -123.69536357 eV
energy without entropy = -123.66269702 energy(sigma->0) = -123.68447472
exchange ACFDT corr. = -0.38866732 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1626875E-01 (-0.9079161E-01)
number of electron 51.0000049 magnetization
augmentation part 1.7674754 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 2969.37918699
-Hartree energ DENC = -4652.02948877
-exchange EXHF = 115.58032880
-V(xc)+E(xc) XCENC = 121.24508096
PAW double counting = 4091.85886208 -4082.85617269
entropy T*S EENTRO = -0.03401810
eigenvalues EBANDS = -660.80821251
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -123.71163232 eV
energy without entropy = -123.67761423 energy(sigma->0) = -123.70029296
exchange ACFDT corr. = -0.25425776 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1692022E-01 (-0.2009590E+00)
number of electron 51.0000047 magnetization
augmentation part 1.7753956 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 2969.37918699
-Hartree energ DENC = -4654.62113607
-exchange EXHF = 115.56952333
-V(xc)+E(xc) XCENC = 121.19763640
PAW double counting = 4094.33594568 -4085.33424333
entropy T*S EENTRO = -0.03199379
eigenvalues EBANDS = -658.13905636
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -123.69471210 eV
energy without entropy = -123.66271831 energy(sigma->0) = -123.68404751
exchange ACFDT corr. = -0.33233094 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2548403E+00 (-0.2955805E+01)
number of electron 51.0000050 magnetization
augmentation part 1.7643698 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 2969.37918699
-Hartree energ DENC = -4646.37780393
-exchange EXHF = 115.60840570
-V(xc)+E(xc) XCENC = 121.28764676
PAW double counting = 4099.67260701 -4090.66119717
entropy T*S EENTRO = -0.05437377
eigenvalues EBANDS = -666.26817273
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -123.43987182 eV
energy without entropy = -123.38549804 energy(sigma->0) = -123.42174723
exchange ACFDT corr. = -0.17224929 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1689353E+00 (-0.7477349E+00)
number of electron 51.0000047 magnetization
augmentation part 1.7764241 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 2969.37918699
-Hartree energ DENC = -4660.78236098
-exchange EXHF = 115.60019839
-V(xc)+E(xc) XCENC = 121.16914728
PAW double counting = 4101.09588729 -4092.10354541
entropy T*S EENTRO = -0.03493244
eigenvalues EBANDS = -651.52652568
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -123.27093654 eV
energy without entropy = -123.23600410 energy(sigma->0) = -123.25929239
exchange ACFDT corr. = -0.63199166 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1153658E+00 (-0.5208551E+01)
number of electron 51.0000051 magnetization
augmentation part 1.7640160 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 2969.37918699
-Hartree energ DENC = -4643.86365623
-exchange EXHF = 115.62000410
-V(xc)+E(xc) XCENC = 121.30012336
PAW double counting = 4106.60908212 -4097.59520844
entropy T*S EENTRO = -0.05529971
eigenvalues EBANDS = -668.52161956
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -123.15557075 eV
energy without entropy = -123.10027104 energy(sigma->0) = -123.13713751
exchange ACFDT corr. = -0.18858228 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1183241E+00 (-0.5781214E+00)
number of electron 51.0000048 magnetization
augmentation part 1.7727824 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 2969.37918699
-Hartree energ DENC = -4661.22412603
-exchange EXHF = 115.62057290
-V(xc)+E(xc) XCENC = 121.17743263
PAW double counting = 4106.29639693 -4097.30419450
entropy T*S EENTRO = -0.03695482
eigenvalues EBANDS = -651.11531343
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -123.27389486 eV
energy without entropy = -123.23694004 energy(sigma->0) = -123.26157659
exchange ACFDT corr. = -0.65780673 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3400524E+00 (-0.7242193E+00)
number of electron 51.0000050 magnetization
augmentation part 1.7679210 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 2969.37918699
-Hartree energ DENC = -4648.06811510
-exchange EXHF = 115.57621565
-V(xc)+E(xc) XCENC = 121.25166405
PAW double counting = 4108.25780436 -4099.24751445
entropy T*S EENTRO = -0.03145025
eigenvalues EBANDS = -664.67768327
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -123.61394724 eV
energy without entropy = -123.58249699 energy(sigma->0) = -123.60346382
exchange ACFDT corr. = -0.27985701 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.6343459E-02 (-0.5503706E+00)
number of electron 51.0000046 magnetization
augmentation part 1.7817164 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 2969.37918699
-Hartree energ DENC = -4657.67276202
-exchange EXHF = 115.63730240
-V(xc)+E(xc) XCENC = 121.21531958
PAW double counting = 4108.41107497 -4099.41452750
entropy T*S EENTRO = -0.03708090
eigenvalues EBANDS = -655.08319730
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -123.60760378 eV
energy without entropy = -123.57052289 energy(sigma->0) = -123.59524348
exchange ACFDT corr. = -0.36773989 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1360949E+01 (-0.1572474E+02)
number of electron 51.0000051 magnetization
augmentation part 1.7615449 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 2969.37918699
-Hartree energ DENC = -4639.22113775
-exchange EXHF = 115.71861006
-V(xc)+E(xc) XCENC = 121.35956096
PAW double counting = 4110.69537157 -4101.67825952
entropy T*S EENTRO = -0.05641894
eigenvalues EBANDS = -672.41435540
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -122.24665463 eV
energy without entropy = -122.19023570 energy(sigma->0) = -122.22784832
exchange ACFDT corr. = -0.19030147 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5026405E+00 (-0.8834272E+00)
number of electron 51.0000051 magnetization
augmentation part 1.7640966 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 2969.37918699
-Hartree energ DENC = -4664.66912282
-exchange EXHF = 115.62807665
-V(xc)+E(xc) XCENC = 121.15854814
PAW double counting = 4106.87673309 -4097.88935383
entropy T*S EENTRO = -0.04633153
eigenvalues EBANDS = -647.12839375
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -122.74929511 eV
energy without entropy = -122.70296358 energy(sigma->0) = -122.73385127
exchange ACFDT corr. = -0.68222017 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6829653E+00 (-0.4106834E+00)
number of electron 51.0000043 magnetization
augmentation part 1.7905610 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 2969.37918699
-Hartree energ DENC = -4659.40883974
-exchange EXHF = 115.62193112
-V(xc)+E(xc) XCENC = 121.17623765
PAW double counting = 4110.00002928 -4101.00636307
entropy T*S EENTRO = -0.04492599
eigenvalues EBANDS = -653.09956044
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -123.43226038 eV
energy without entropy = -123.38733439 energy(sigma->0) = -123.41728505
exchange ACFDT corr. = -0.59122062 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.4525662E+01 (-0.3440518E+01)
number of electron 51.0000051 magnetization
augmentation part 1.7549094 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 2969.37918699
-Hartree energ DENC = -4631.03841515
-exchange EXHF = 116.05827365
-V(xc)+E(xc) XCENC = 121.50219825
PAW double counting = 4118.50570818 -4109.48574035
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -677.73433329
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -118.90659837 eV
energy without entropy = -118.85017941 energy(sigma->0) = -118.88779205
exchange ACFDT corr. = -0.30797114 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3399576E+01 (-0.9358738E+00)
number of electron 51.0000051 magnetization
augmentation part 1.7598273 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 2969.37918699
-Hartree energ DENC = -4667.52806158
-exchange EXHF = 115.65980309
-V(xc)+E(xc) XCENC = 121.16963017
PAW double counting = 4105.94902540 -4096.95261744
entropy T*S EENTRO = -0.05641879
eigenvalues EBANDS = -643.87817177
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -122.30617474 eV
energy without entropy = -122.24975595 energy(sigma->0) = -122.28736848
exchange ACFDT corr. = -0.66801836 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.7520397E+00 (-0.9849103E+00)
number of electron 51.0000044 magnetization
augmentation part 1.7845410 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 2969.37918699
-Hartree energ DENC = -4663.89765645
-exchange EXHF = 115.67503011
-V(xc)+E(xc) XCENC = 121.19755596
PAW double counting = 4111.67647606 -4102.68340863
entropy T*S EENTRO = -0.04844700
eigenvalues EBANDS = -648.30042904
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -123.05821444 eV
energy without entropy = -123.00976744 energy(sigma->0) = -123.04206544
exchange ACFDT corr. = -0.69735117 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2438615E+01 (-0.2708289E+02)
number of electron 51.0000051 magnetization
augmentation part 1.7574482 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 2969.37918699
-Hartree energ DENC = -4633.95788017
-exchange EXHF = 115.84028445
-V(xc)+E(xc) XCENC = 121.41339718
PAW double counting = 4118.63979990 -4109.61831262
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -676.21907752
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -120.61959944 eV
energy without entropy = -120.56318048 energy(sigma->0) = -120.60079312
exchange ACFDT corr. = -0.36626209 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2233266E+01 (-0.4931346E+00)
number of electron 51.0000051 magnetization
augmentation part 1.7610129 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 2969.37918699
-Hartree energ DENC = -4664.85076841
-exchange EXHF = 115.67348950
-V(xc)+E(xc) XCENC = 121.18538730
PAW double counting = 4109.75825393 -4100.75764873
entropy T*S EENTRO = -0.05609599
eigenvalues EBANDS = -647.13579609
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -122.85286511 eV
energy without entropy = -122.79676912 energy(sigma->0) = -122.83416644
exchange ACFDT corr. = -0.68479511 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4162693E+00 (-0.5731775E+00)
number of electron 51.0000043 magnetization
augmentation part 1.7893001 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 2969.37918699
-Hartree energ DENC = -4661.04650348
-exchange EXHF = 115.63843741
-V(xc)+E(xc) XCENC = 121.16989811
PAW double counting = 4111.63080901 -4102.63157028
entropy T*S EENTRO = -0.03158837
eigenvalues EBANDS = -651.30474555
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -123.26913443 eV
energy without entropy = -123.23754606 energy(sigma->0) = -123.25860497
exchange ACFDT corr. = -0.70378091 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.4563383E+01 (-0.1616146E+02)
number of electron 51.0000051 magnetization
augmentation part 1.7519608 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 2969.37918699
-Hartree energ DENC = -4629.23935370
-exchange EXHF = 116.05982575
-V(xc)+E(xc) XCENC = 121.46609528
PAW double counting = 4120.36171905 -4111.33931255
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -679.31377356
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -118.70575176 eV
energy without entropy = -118.64933280 energy(sigma->0) = -118.68694544
exchange ACFDT corr. = -0.18727298 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3544264E+01 (-0.8843922E+00)
number of electron 51.0000051 magnetization
augmentation part 1.7558559 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 2969.37918699
-Hartree energ DENC = -4667.76557682
-exchange EXHF = 115.66508995
-V(xc)+E(xc) XCENC = 121.17247017
PAW double counting = 4105.37870391 -4096.37529985
entropy T*S EENTRO = -0.05641893
eigenvalues EBANDS = -643.59962026
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -122.25001551 eV
energy without entropy = -122.19359657 energy(sigma->0) = -122.23120920
exchange ACFDT corr. = -0.66402339 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.7200692E+00 (-0.9996615E+00)
number of electron 51.0000044 magnetization
augmentation part 1.7820385 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 2969.37918699
-Hartree energ DENC = -4662.68759439
-exchange EXHF = 115.61108381
-V(xc)+E(xc) XCENC = 121.13877956
PAW double counting = 4109.23290963 -4100.23207641
entropy T*S EENTRO = -0.05333332
eigenvalues EBANDS = -649.30740432
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -122.97008471 eV
energy without entropy = -122.91675139 energy(sigma->0) = -122.95230694
exchange ACFDT corr. = -0.69990893 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2385036E+01 (-0.2751150E+02)
number of electron 51.0000051 magnetization
augmentation part 1.7548472 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 2969.37918699
-Hartree energ DENC = -4631.56410333
-exchange EXHF = 115.76474138
-V(xc)+E(xc) XCENC = 121.33995856
PAW double counting = 4116.44539436 -4107.42006311
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -678.42827931
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -120.58504842 eV
energy without entropy = -120.52862946 energy(sigma->0) = -120.56624210
exchange ACFDT corr. = -0.42988219 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2216611E+01 (-0.5156227E+00)
number of electron 51.0000051 magnetization
augmentation part 1.7594038 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 2969.37918699
-Hartree energ DENC = -4664.84095005
-exchange EXHF = 115.65612262
-V(xc)+E(xc) XCENC = 121.17414256
PAW double counting = 4107.77162582 -4098.76491010
entropy T*S EENTRO = -0.05562822
eigenvalues EBANDS = -647.07190811
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -122.80165989 eV
energy without entropy = -122.74603167 energy(sigma->0) = -122.78311715
exchange ACFDT corr. = -0.68922979 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4322301E+00 (-0.5356017E+00)
number of electron 51.0000042 magnetization
augmentation part 1.7899353 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 2969.37918699
-Hartree energ DENC = -4661.06421148
-exchange EXHF = 115.62124355
-V(xc)+E(xc) XCENC = 121.15836183
PAW double counting = 4110.39014806 -4101.38829833
entropy T*S EENTRO = -0.03275817
eigenvalues EBANDS = -651.22614174
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -123.23388999 eV
energy without entropy = -123.20113182 energy(sigma->0) = -123.22297060
exchange ACFDT corr. = -0.70730935 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.4727517E+01 (-0.1632700E+01)
number of electron 51.0000051 magnetization
augmentation part 1.7521223 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 2969.37918699
-Hartree energ DENC = -4628.71462746
-exchange EXHF = 116.07871569
-V(xc)+E(xc) XCENC = 121.46521200
PAW double counting = 4120.55023816 -4111.53098387
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -679.65280519
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -118.50637250 eV
energy without entropy = -118.44995354 energy(sigma->0) = -118.48756618
exchange ACFDT corr. = -0.20964622 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3712065E+01 (-0.8801668E+00)
number of electron 51.0000051 magnetization
augmentation part 1.7552728 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 2969.37918699
-Hartree energ DENC = -4668.10214804
-exchange EXHF = 115.67676255
-V(xc)+E(xc) XCENC = 121.18466465
PAW double counting = 4105.51394479 -4096.50923059
entropy T*S EENTRO = -0.05641892
eigenvalues EBANDS = -643.25664848
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -122.21843774 eV
energy without entropy = -122.16201881 energy(sigma->0) = -122.19963143
exchange ACFDT corr. = -0.66596544 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.7162849E+00 (-0.1003712E+01)
number of electron 51.0000043 magnetization
augmentation part 1.7821427 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 2969.37918699
-Hartree energ DENC = -4662.47072403
-exchange EXHF = 115.59697488
-V(xc)+E(xc) XCENC = 121.12703462
PAW double counting = 4108.98301928 -4099.98105753
entropy T*S EENTRO = -0.05048265
eigenvalues EBANDS = -649.46418728
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -122.93472264 eV
energy without entropy = -122.88423999 energy(sigma->0) = -122.91789509
exchange ACFDT corr. = -0.70113890 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2682274E+01 (-0.2846737E+02)
number of electron 51.0000051 magnetization
augmentation part 1.7540373 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 2969.37918699
-Hartree energ DENC = -4630.05782127
-exchange EXHF = 115.78590068
-V(xc)+E(xc) XCENC = 121.33048693
PAW double counting = 4116.71358332 -4107.68845823
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -679.61629351
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -120.25244840 eV
energy without entropy = -120.19602944 energy(sigma->0) = -120.23364208
exchange ACFDT corr. = -0.41603809 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2450644E+01 (-0.5736473E+00)
number of electron 51.0000051 magnetization
augmentation part 1.7583306 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 2969.37918699
-Hartree energ DENC = -4665.49635464
-exchange EXHF = 115.66311581
-V(xc)+E(xc) XCENC = 121.17944411
PAW double counting = 4107.74065096 -4098.73260387
entropy T*S EENTRO = -0.05612709
eigenvalues EBANDS = -646.33156216
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -122.70309241 eV
energy without entropy = -122.64696531 energy(sigma->0) = -122.68438337
exchange ACFDT corr. = -0.68560210 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4788245E+00 (-0.6310733E+00)
number of electron 51.0000042 magnetization
augmentation part 1.7890651 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 2969.37918699
-Hartree energ DENC = -4661.36225106
-exchange EXHF = 115.61602519
-V(xc)+E(xc) XCENC = 121.15396038
PAW double counting = 4110.29268363 -4101.29048277
entropy T*S EENTRO = -0.03186409
eigenvalues EBANDS = -650.86636152
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -123.18191690 eV
energy without entropy = -123.15005281 energy(sigma->0) = -123.17129554
exchange ACFDT corr. = -0.71055073 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.4657180E+01 (-0.3140789E+01)
number of electron 51.0000051 magnetization
augmentation part 1.7520668 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 2969.37918699
-Hartree energ DENC = -4628.45772163
-exchange EXHF = 116.07041271
-V(xc)+E(xc) XCENC = 121.45495314
PAW double counting = 4120.39215709 -4111.37331864
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -679.90999150
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -118.52473657 eV
energy without entropy = -118.46831761 energy(sigma->0) = -118.50593025
exchange ACFDT corr. = -0.19820341 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3719019E+01 (-0.8656517E+00)
number of electron 51.0000051 magnetization
augmentation part 1.7551687 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 2969.37918699
-Hartree energ DENC = -4668.38077754
-exchange EXHF = 115.69615935
-V(xc)+E(xc) XCENC = 121.20187802
PAW double counting = 4105.83978501 -4096.83312283
entropy T*S EENTRO = -0.05641891
eigenvalues EBANDS = -643.04189458
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -122.24375519 eV
energy without entropy = -122.18733627 energy(sigma->0) = -122.22494888
exchange ACFDT corr. = -0.66524662 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.7018925E+00 (-0.9714644E+00)
number of electron 51.0000043 magnetization
augmentation part 1.7820537 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 2969.37918699
-Hartree energ DENC = -4662.47095513
-exchange EXHF = 115.60175565
-V(xc)+E(xc) XCENC = 121.13174998
PAW double counting = 4109.07515552 -4100.07263672
entropy T*S EENTRO = -0.05030922
eigenvalues EBANDS = -649.48493443
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -122.94564770 eV
energy without entropy = -122.89533848 energy(sigma->0) = -122.92887796
exchange ACFDT corr. = -0.70099273 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2714711E+01 (-0.2850673E+02)
number of electron 51.0000051 magnetization
augmentation part 1.7538845 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 2969.37918699
-Hartree energ DENC = -4629.99939264
-exchange EXHF = 115.78898833
-V(xc)+E(xc) XCENC = 121.33095647
PAW double counting = 4116.84412035 -4107.81985984
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -679.65607627
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -120.23093647 eV
energy without entropy = -120.17451751 energy(sigma->0) = -120.21213015
exchange ACFDT corr. = -0.41429924 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2462185E+01 (-0.5832940E+00)
number of electron 51.0000051 magnetization
augmentation part 1.7581800 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 2969.37918699
-Hartree energ DENC = -4665.81955271
-exchange EXHF = 115.67771663
-V(xc)+E(xc) XCENC = 121.19099712
PAW double counting = 4107.93353855 -4098.92448343
entropy T*S EENTRO = -0.05616256
eigenvalues EBANDS = -646.02555508
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -122.69312153 eV
energy without entropy = -122.63695897 energy(sigma->0) = -122.67440068
exchange ACFDT corr. = -0.68252530 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4849021E+00 (-0.6360316E+00)
number of electron 51.0000042 magnetization
augmentation part 1.7890365 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 2969.37918699
-Hartree energ DENC = -4661.46775023
-exchange EXHF = 115.62053991
-V(xc)+E(xc) XCENC = 121.15764417
PAW double counting = 4110.43955530 -4101.43745143
entropy T*S EENTRO = -0.03159356
eigenvalues EBANDS = -650.76503510
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -123.17802360 eV
energy without entropy = -123.14643004 energy(sigma->0) = -123.16749242
exchange ACFDT corr. = -0.70948808 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.4643955E+01 (-0.4034129E+01)
number of electron 51.0000051 magnetization
augmentation part 1.7521550 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 2969.37918699
-Hartree energ DENC = -4628.52688317
-exchange EXHF = 116.07308296
-V(xc)+E(xc) XCENC = 121.45684683
PAW double counting = 4120.59040450 -4111.57249829
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -679.85406390
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -118.53406828 eV
energy without entropy = -118.47764932 energy(sigma->0) = -118.51526196
exchange ACFDT corr. = -0.19320040 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3712806E+01 (-0.8770604E+00)
number of electron 51.0000051 magnetization
augmentation part 1.7552031 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 2969.37918699
-Hartree energ DENC = -4668.63005507
-exchange EXHF = 115.71315595
-V(xc)+E(xc) XCENC = 121.21456385
PAW double counting = 4106.03439200 -4097.02705081
entropy T*S EENTRO = -0.05641892
eigenvalues EBANDS = -642.82609735
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -122.24687404 eV
energy without entropy = -122.19045512 energy(sigma->0) = -122.22806773
exchange ACFDT corr. = -0.66155780 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.7065489E+00 (-0.9640606E+00)
number of electron 51.0000043 magnetization
augmentation part 1.7818744 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 2969.37918699
-Hartree energ DENC = -4662.45285601
-exchange EXHF = 115.60674646
-V(xc)+E(xc) XCENC = 121.13496960
PAW double counting = 4109.18835769 -4100.18569245
entropy T*S EENTRO = -0.05255366
eigenvalues EBANDS = -649.51916563
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -122.95342291 eV
energy without entropy = -122.90086925 energy(sigma->0) = -122.93590502
exchange ACFDT corr. = -0.69918336 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2526843E+01 (-0.2805989E+02)
number of electron 51.0000051 magnetization
augmentation part 1.7543109 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 2969.37918699
-Hartree energ DENC = -4630.60492397
-exchange EXHF = 115.76803571
-V(xc)+E(xc) XCENC = 121.32754913
PAW double counting = 4117.00800118 -4107.98492013
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -679.21840498
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -120.42658038 eV
energy without entropy = -120.37016143 energy(sigma->0) = -120.40777407
exchange ACFDT corr. = -0.42887576 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2310595E+01 (-0.5648117E+00)
number of electron 51.0000051 magnetization
augmentation part 1.7588780 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 2969.37918699
-Hartree energ DENC = -4665.73527702
-exchange EXHF = 115.68832924
-V(xc)+E(xc) XCENC = 121.19874459
PAW double counting = 4108.46425052 -4099.45511127
entropy T*S EENTRO = -0.05590975
eigenvalues EBANDS = -646.17232921
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -122.73717577 eV
energy without entropy = -122.68126603 energy(sigma->0) = -122.71853919
exchange ACFDT corr. = -0.68089733 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4679362E+00 (-0.5840140E+00)
number of electron 51.0000042 magnetization
augmentation part 1.7902155 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 2969.37918699
-Hartree energ DENC = -4661.40266280
-exchange EXHF = 115.62854667
-V(xc)+E(xc) XCENC = 121.16465528
PAW double counting = 4111.02660454 -4102.02543477
entropy T*S EENTRO = -0.03231228
eigenvalues EBANDS = -650.87154749
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -123.20511197 eV
energy without entropy = -123.17279969 energy(sigma->0) = -123.19434121
exchange ACFDT corr. = -0.70725282 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.4699354E+01 (-0.2487140E+01)
number of electron 51.0000051 magnetization
augmentation part 1.7524755 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 2969.37918699
-Hartree energ DENC = -4628.86415314
-exchange EXHF = 116.08874955
-V(xc)+E(xc) XCENC = 121.47089579
PAW double counting = 4121.54717184 -4112.53202061
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -679.51472568
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -118.50575819 eV
energy without entropy = -118.44933923 energy(sigma->0) = -118.48695187
exchange ACFDT corr. = -0.20046866 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3705574E+01 (-0.9278295E+00)
number of electron 51.0000051 magnetization
augmentation part 1.7554315 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 2969.37918699
-Hartree energ DENC = -4668.90524694
-exchange EXHF = 115.72571584
-V(xc)+E(xc) XCENC = 121.22178246
PAW double counting = 4106.38550976 -4097.37898906
entropy T*S EENTRO = -0.05641893
eigenvalues EBANDS = -642.53432119
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -122.21133175 eV
energy without entropy = -122.15491282 energy(sigma->0) = -122.19252544
exchange ACFDT corr. = -0.65622842 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.7407709E+00 (-0.9848515E+00)
number of electron 51.0000044 magnetization
augmentation part 1.7821766 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 2969.37918699
-Hartree energ DENC = -4662.43413636
-exchange EXHF = 115.61005441
-V(xc)+E(xc) XCENC = 121.13574996
PAW double counting = 4109.56388393 -4100.56173078
entropy T*S EENTRO = -0.05466307
eigenvalues EBANDS = -649.54014122
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -122.95210264 eV
energy without entropy = -122.89743957 energy(sigma->0) = -122.93388162
exchange ACFDT corr. = -0.69693172 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2368197E+01 (-0.2764290E+02)
number of electron 51.0000051 magnetization
augmentation part 1.7549062 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 2969.37918699
-Hartree energ DENC = -4631.21234714
-exchange EXHF = 115.75298995
-V(xc)+E(xc) XCENC = 121.32770477
PAW double counting = 4117.59320191 -4108.57187227
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -678.74955578
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -120.58390528 eV
energy without entropy = -120.52748632 energy(sigma->0) = -120.56509896
exchange ACFDT corr. = -0.44332485 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2191998E+01 (-0.5493880E+00)
number of electron 51.0000051 magnetization
augmentation part 1.7596764 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 2969.37918699
-Hartree energ DENC = -4665.60138110
-exchange EXHF = 115.69415394
-V(xc)+E(xc) XCENC = 121.20293128
PAW double counting = 4109.19682375 -4100.18838680
entropy T*S EENTRO = -0.05554435
eigenvalues EBANDS = -646.35426202
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -122.77590356 eV
energy without entropy = -122.72035921 energy(sigma->0) = -122.75738878
exchange ACFDT corr. = -0.68067862 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4528852E+00 (-0.5271805E+00)
number of electron 51.0000042 magnetization
augmentation part 1.7914535 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 2969.37918699
-Hartree energ DENC = -4661.34917892
-exchange EXHF = 115.63529541
-V(xc)+E(xc) XCENC = 121.17073267
PAW double counting = 4111.78235587 -4102.78225483
entropy T*S EENTRO = -0.03303197
eigenvalues EBANDS = -650.96083100
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -123.22878880 eV
energy without entropy = -123.19575684 energy(sigma->0) = -123.21777815
exchange ACFDT corr. = -0.70532767 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.4762657E+01 (-0.1494073E+01)
number of electron 51.0000051 magnetization
augmentation part 1.7525633 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 2969.37918699
-Hartree energ DENC = -4629.18563092
-exchange EXHF = 116.10464821
-V(xc)+E(xc) XCENC = 121.48520640
PAW double counting = 4122.54966505 -4113.53710861
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -679.18051641
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -118.46613189 eV
energy without entropy = -118.40971294 energy(sigma->0) = -118.44732557
exchange ACFDT corr. = -0.20778170 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3700252E+01 (-0.9851334E+00)
number of electron 51.0000051 magnetization
augmentation part 1.7555016 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 2969.37918699
-Hartree energ DENC = -4669.05054636
-exchange EXHF = 115.73026707
-V(xc)+E(xc) XCENC = 121.22223783
PAW double counting = 4106.59759522 -4097.59188123
entropy T*S EENTRO = -0.05641894
eigenvalues EBANDS = -642.34827412
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -122.16638420 eV
energy without entropy = -122.10996527 energy(sigma->0) = -122.14757789
exchange ACFDT corr. = -0.65140373 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.7805674E+00 (-0.1011054E+01)
number of electron 51.0000044 magnetization
augmentation part 1.7825263 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 2969.37918699
-Hartree energ DENC = -4662.39956525
-exchange EXHF = 115.61071093
-V(xc)+E(xc) XCENC = 121.13448816
PAW double counting = 4109.84351505 -4100.84144512
entropy T*S EENTRO = -0.05610794
eigenvalues EBANDS = -649.56887280
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -122.94695162 eV
energy without entropy = -122.89084368 energy(sigma->0) = -122.92824897
exchange ACFDT corr. = -0.69516228 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2267873E+01 (-0.2735311E+02)
number of electron 51.0000051 magnetization
augmentation part 1.7552820 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 2969.37918699
-Hartree energ DENC = -4631.63964760
-exchange EXHF = 115.74437747
-V(xc)+E(xc) XCENC = 121.32899025
PAW double counting = 4118.11323098 -4109.09332771
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -678.40723056
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -120.67907878 eV
energy without entropy = -120.62265982 energy(sigma->0) = -120.66027246
exchange ACFDT corr. = -0.45365138 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2121433E+01 (-0.5399338E+00)
number of electron 51.0000051 magnetization
augmentation part 1.7602191 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 2969.37918699
-Hartree energ DENC = -4665.48456633
-exchange EXHF = 115.69622877
-V(xc)+E(xc) XCENC = 121.20432818
PAW double counting = 4109.70911937 -4100.70116372
entropy T*S EENTRO = -0.05520165
eigenvalues EBANDS = -646.49867588
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -122.80051222 eV
energy without entropy = -122.74531057 energy(sigma->0) = -122.78211167
exchange ACFDT corr. = -0.68093071 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4428077E+00 (-0.4824279E+00)
number of electron 51.0000042 magnetization
augmentation part 1.7923790 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 2969.37918699
-Hartree energ DENC = -4661.30893518
-exchange EXHF = 115.63901247
-V(xc)+E(xc) XCENC = 121.17415957
PAW double counting = 4112.31426464 -4103.31493245
entropy T*S EENTRO = -0.03357934
eigenvalues EBANDS = -651.02232364
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -123.24331991 eV
energy without entropy = -123.20974056 energy(sigma->0) = -123.23212679
exchange ACFDT corr. = -0.70380390 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.4809471E+01 (-0.9060686E+00)
number of electron 51.0000051 magnetization
augmentation part 1.7526397 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 2969.37918699
-Hartree energ DENC = -4629.40506009
-exchange EXHF = 116.11594800
-V(xc)+E(xc) XCENC = 121.49529553
PAW double counting = 4123.26334621 -4114.25273529
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -678.94770051
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -118.43384916 eV
energy without entropy = -118.37743020 energy(sigma->0) = -118.41504284
exchange ACFDT corr. = -0.21332356 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3699750E+01 (-0.1027574E+01)
number of electron 51.0000051 magnetization
augmentation part 1.7555481 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 2969.37918699
-Hartree energ DENC = -4669.16860647
-exchange EXHF = 115.73321924
-V(xc)+E(xc) XCENC = 121.22282081
PAW double counting = 4106.74780558 -4097.74258959
entropy T*S EENTRO = -0.05641894
eigenvalues EBANDS = -642.20046650
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -122.13359954 eV
energy without entropy = -122.07718060 energy(sigma->0) = -122.11479323
exchange ACFDT corr. = -0.64870221 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.8096465E+00 (-0.1029006E+01)
number of electron 51.0000044 magnetization
augmentation part 1.7827453 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 2969.37918699
-Hartree energ DENC = -4662.35931300
-exchange EXHF = 115.61015173
-V(xc)+E(xc) XCENC = 121.13292871
PAW double counting = 4110.03456932 -4101.03256972
entropy T*S EENTRO = -0.05700951
eigenvalues EBANDS = -649.60323050
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -122.94324607 eV
energy without entropy = -122.88623655 energy(sigma->0) = -122.92424289
exchange ACFDT corr. = -0.69430554 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2205079E+01 (-0.2712511E+02)
number of electron 51.0000051 magnetization
augmentation part 1.7555038 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 2969.37918699
-Hartree energ DENC = -4631.89337515
-exchange EXHF = 115.73826406
-V(xc)+E(xc) XCENC = 121.32912892
PAW double counting = 4118.45915916 -4109.44012009
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -678.20485064
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -120.73816692 eV
energy without entropy = -120.68174796 energy(sigma->0) = -120.71936060
exchange ACFDT corr. = -0.46005533 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2077249E+01 (-0.5350710E+00)
number of electron 51.0000051 magnetization
augmentation part 1.7605293 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 2969.37918699
-Hartree energ DENC = -4665.40878259
-exchange EXHF = 115.69723187
-V(xc)+E(xc) XCENC = 121.20497097
PAW double counting = 4110.04776247 -4101.04008309
entropy T*S EENTRO = -0.05491301
eigenvalues EBANDS = -646.59073268
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -122.81541567 eV
energy without entropy = -122.76050266 energy(sigma->0) = -122.79711133
exchange ACFDT corr. = -0.68115028 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4367977E+00 (-0.4490074E+00)
number of electron 51.0000042 magnetization
augmentation part 1.7929369 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 2969.37918699
-Hartree energ DENC = -4661.29807044
-exchange EXHF = 115.64184556
-V(xc)+E(xc) XCENC = 121.17670798
PAW double counting = 4112.63727297 -4103.63835650
entropy T*S EENTRO = -0.03402659
eigenvalues EBANDS = -651.04733628
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -123.25221337 eV
energy without entropy = -123.21818679 energy(sigma->0) = -123.24087118
exchange ACFDT corr. = -0.70237723 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.4837908E+01 (-0.5068840E+00)
number of electron 51.0000051 magnetization
augmentation part 1.7526643 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 2969.37918699
-Hartree energ DENC = -4629.55412777
-exchange EXHF = 116.12303864
-V(xc)+E(xc) XCENC = 121.50188704
PAW double counting = 4123.68825425 -4114.67881777
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -678.79114962
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -118.41430548 eV
energy without entropy = -118.35788652 energy(sigma->0) = -118.39549916
exchange ACFDT corr. = -0.21785178 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 75) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3698661E+01 (-0.1055428E+01)
number of electron 51.0000051 magnetization
augmentation part 1.7555575 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 2969.37918699
-Hartree energ DENC = -4669.24833622
-exchange EXHF = 115.73548326
-V(xc)+E(xc) XCENC = 121.22351242
PAW double counting = 4106.80572235 -4097.80073592
entropy T*S EENTRO = -0.05641894
eigenvalues EBANDS = -642.10282966
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -122.11296638 eV
energy without entropy = -122.05654744 energy(sigma->0) = -122.09416007
exchange ACFDT corr. = -0.64695978 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 76) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.8284306E+00 (-0.1039795E+01)
number of electron 51.0000044 magnetization
augmentation part 1.7828724 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 2969.37918699
-Hartree energ DENC = -4662.32409585
-exchange EXHF = 115.60964028
-V(xc)+E(xc) XCENC = 121.13178291
PAW double counting = 4110.12457593 -4101.12254232
entropy T*S EENTRO = -0.05758359
eigenvalues EBANDS = -649.63497533
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -122.94139697 eV
energy without entropy = -122.88381338 energy(sigma->0) = -122.92220244
exchange ACFDT corr. = -0.69374810 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 77) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2165204E+01 (-0.2696058E+02)
number of electron 51.0000051 magnetization
augmentation part 1.7556477 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 2969.37918699
-Hartree energ DENC = -4632.05427956
-exchange EXHF = 115.73414505
-V(xc)+E(xc) XCENC = 121.32904230
PAW double counting = 4118.66691284 -4109.64837716
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -678.07668879
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -120.77619257 eV
energy without entropy = -120.71977361 energy(sigma->0) = -120.75738625
exchange ACFDT corr. = -0.46412344 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 78) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2048699E+01 (-0.5324604E+00)
number of electron 51.0000051 magnetization
augmentation part 1.7607212 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 2969.37918699
-Hartree energ DENC = -4665.36751574
-exchange EXHF = 115.69811499
-V(xc)+E(xc) XCENC = 121.20561180
PAW double counting = 4110.26018038 -4101.25265265
entropy T*S EENTRO = -0.05469876
eigenvalues EBANDS = -646.64284733
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -122.82489116 eV
energy without entropy = -122.77019240 energy(sigma->0) = -122.80665824
exchange ACFDT corr. = -0.68126128 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 79) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4330510E+00 (-0.4255442E+00)
number of electron 51.0000042 magnetization
augmentation part 1.7932880 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 2969.37918699
-Hartree energ DENC = -4661.30469715
-exchange EXHF = 115.64416116
-V(xc)+E(xc) XCENC = 121.17878482
PAW double counting = 4112.82814802 -4103.82949175
entropy T*S EENTRO = -0.03431767
eigenvalues EBANDS = -651.05078482
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -123.25794214 eV
energy without entropy = -123.22362447 energy(sigma->0) = -123.24650292
exchange ACFDT corr. = -0.70124899 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 80) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.4857020E+01 (-0.2872029E+00)
number of electron 51.0000051 magnetization
augmentation part 1.7526358 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 2969.37918699
-Hartree energ DENC = -4629.65842503
-exchange EXHF = 116.12790315
-V(xc)+E(xc) XCENC = 121.50645179
PAW double counting = 4123.93771217 -4114.92900806
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -678.68187492
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -118.40092224 eV
energy without entropy = -118.34450328 energy(sigma->0) = -118.38211592
exchange ACFDT corr. = -0.22075546 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 81) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3697653E+01 (-0.1074822E+01)
number of electron 51.0000051 magnetization
augmentation part 1.7555300 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 2969.37918699
-Hartree energ DENC = -4669.29272788
-exchange EXHF = 115.73662901
-V(xc)+E(xc) XCENC = 121.22361760
PAW double counting = 4106.79493409 -4097.79002843
entropy T*S EENTRO = -0.05641894
eigenvalues EBANDS = -642.04521732
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -122.09857556 eV
energy without entropy = -122.04215662 energy(sigma->0) = -122.07976925
exchange ACFDT corr. = -0.64572828 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 82) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.8414706E+00 (-0.1047154E+01)
number of electron 51.0000044 magnetization
augmentation part 1.7829434 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 2969.37918699
-Hartree energ DENC = -4662.29243006
-exchange EXHF = 115.60897190
-V(xc)+E(xc) XCENC = 121.13072651
PAW double counting = 4110.14770983 -4101.14556939
entropy T*S EENTRO = -0.05796294
eigenvalues EBANDS = -649.66367230
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -122.94004612 eV
energy without entropy = -122.88208318 energy(sigma->0) = -122.92072514
exchange ACFDT corr. = -0.69335716 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 83) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2138486E+01 (-0.2684176E+02)
number of electron 51.0000051 magnetization
augmentation part 1.7557393 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 2969.37918699
-Hartree energ DENC = -4632.16168185
-exchange EXHF = 115.73131099
-V(xc)+E(xc) XCENC = 121.32892115
PAW double counting = 4118.78518583 -4109.76694863
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -677.99102053
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -120.80155964 eV
energy without entropy = -120.74514068 energy(sigma->0) = -120.78275332
exchange ACFDT corr. = -0.46681040 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 84) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2029477E+01 (-0.5311301E+00)
number of electron 51.0000051 magnetization
augmentation part 1.7608442 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 2969.37918699
-Hartree energ DENC = -4665.34479862
-exchange EXHF = 115.69876004
-V(xc)+E(xc) XCENC = 121.20612590
PAW double counting = 4110.38997249 -4101.38255184
entropy T*S EENTRO = -0.05453655
eigenvalues EBANDS = -646.67276156
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -122.83103620 eV
energy without entropy = -122.77649965 energy(sigma->0) = -122.81285735
exchange ACFDT corr. = -0.68134545 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 85) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4307143E+00 (-0.4085397E+00)
number of electron 51.0000042 magnetization
augmentation part 1.7935180 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 2969.37918699
-Hartree energ DENC = -4661.31772491
-exchange EXHF = 115.64598630
-V(xc)+E(xc) XCENC = 121.18042988
PAW double counting = 4112.94166368 -4103.94316969
entropy T*S EENTRO = -0.03453524
eigenvalues EBANDS = -651.04503560
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -123.26175054 eV
energy without entropy = -123.22721530 energy(sigma->0) = -123.25023879
exchange ACFDT corr. = -0.70036904 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 86) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.4869853E+01 (-0.1363324E+00)
number of electron 51.0000051 magnetization
augmentation part 1.7525995 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 2969.37918699
-Hartree energ DENC = -4629.73282469
-exchange EXHF = 116.13123999
-V(xc)+E(xc) XCENC = 121.50963992
PAW double counting = 4124.08686604 -4115.07862287
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -678.60429720
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -118.39189772 eV
energy without entropy = -118.33547876 energy(sigma->0) = -118.37309140
exchange ACFDT corr. = -0.22292963 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 87) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3696962E+01 (-0.1088043E+01)
number of electron 51.0000051 magnetization
augmentation part 1.7555000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 2969.37918699
-Hartree energ DENC = -4669.32247898
-exchange EXHF = 115.73738945
-V(xc)+E(xc) XCENC = 121.22367611
PAW double counting = 4106.76547758 -4097.76057953
entropy T*S EENTRO = -0.05641894
eigenvalues EBANDS = -642.00656128
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -122.08885927 eV
energy without entropy = -122.03244033 energy(sigma->0) = -122.07005296
exchange ACFDT corr. = -0.64487946 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 88) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.8503072E+00 (-0.1052066E+01)
number of electron 51.0000044 magnetization
augmentation part 1.7829850 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 2969.37918699
-Hartree energ DENC = -4662.26773138
-exchange EXHF = 115.60837700
-V(xc)+E(xc) XCENC = 121.12989031
PAW double counting = 4110.14633288 -4101.14409650
entropy T*S EENTRO = -0.05821977
eigenvalues EBANDS = -649.68615614
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -122.93916643 eV
energy without entropy = -122.88094666 energy(sigma->0) = -122.91975984
exchange ACFDT corr. = -0.69308078 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 89) ---------------------------------------