vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.08.18 15:29:57
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 = 0.75 0.32 0.77 1.11 0.73
NPAR = 2
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
PAW_PBE N 08Apr2002 :
energy of atom 1 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 3 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 4 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 5 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.726 0.438 0.594- 2 0.99 3 1.02
2 0.745 0.451 0.653- 1 0.99
3 0.764 0.440 0.549- 1 1.02
4 0.149 0.518 0.366- 25 1.10
5 0.204 0.612 0.369- 25 1.10
6 0.219 0.523 0.293- 25 1.10
7 0.108 0.551 0.657- 26 1.10
8 0.149 0.639 0.599- 26 1.10
9 0.104 0.554 0.538- 26 1.10
10 0.418 0.432 0.294- 27 1.10
11 0.417 0.342 0.372- 27 1.10
12 0.344 0.411 0.358- 27 1.10
13 0.525 0.270 0.573- 28 1.08
14 0.530 0.351 0.480- 28 1.09
15 0.577 0.410 0.593-
16 0.245 0.691 0.505- 29 1.10
17 0.303 0.668 0.592- 29 1.10
18 0.328 0.657 0.479- 29 1.10
19 0.439 0.619 0.559- 30 1.10
20 0.448 0.556 0.659- 30 1.10
21 0.511 0.551 0.575- 30 1.10
22 0.322 0.447 0.641- 24 1.10
23 0.307 0.379 0.548- 24 1.10
24 0.324 0.446 0.568- 22 1.10 23 1.10 32 1.86 31 1.87
25 0.202 0.539 0.361- 6 1.10 4 1.10 5 1.10 33 1.42
26 0.137 0.567 0.597- 7 1.10 9 1.10 8 1.10 34 1.42
27 0.399 0.410 0.360- 10 1.10 12 1.10 11 1.10 35 1.43
28 0.512 0.335 0.547- 13 1.08 14 1.09 36 1.38
29 0.286 0.646 0.525- 18 1.10 17 1.10 16 1.10 32 1.88
30 0.457 0.555 0.586- 19 1.10 20 1.10 21 1.10 31 1.86
31 0.413 0.459 0.534- 35 1.66 36 1.68 30 1.86 24 1.87
32 0.260 0.526 0.526- 34 1.66 33 1.66 24 1.86 29 1.88
33 0.242 0.493 0.423- 25 1.42 32 1.66
34 0.195 0.514 0.595- 26 1.42 32 1.66
35 0.424 0.471 0.425- 27 1.43 31 1.66
36 0.449 0.363 0.568- 28 1.38 31 1.68
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)
0.725719690 0.438317260 0.593524340
0.744725010 0.450687370 0.652972960
0.763898760 0.439822770 0.548519840
0.149180410 0.517838550 0.366158220
0.204259790 0.611692090 0.369010920
0.219349700 0.522732940 0.293121780
0.108264620 0.550570150 0.657294720
0.148511210 0.639122840 0.598530150
0.104435570 0.554173490 0.538426300
0.417997390 0.432062180 0.294320160
0.416847920 0.341775900 0.372214450
0.344023920 0.410646560 0.358263210
0.524673960 0.269948270 0.572955190
0.530445970 0.351291950 0.480194500
0.576956830 0.409859160 0.593005740
0.245414610 0.691231530 0.504677460
0.302532050 0.667582600 0.591796250
0.327962720 0.656595360 0.478600270
0.439126450 0.618679560 0.558531010
0.448281610 0.556307470 0.658806360
0.511400240 0.551478230 0.575387770
0.322428770 0.446871320 0.641241170
0.307230590 0.378769600 0.547644780
0.323991950 0.445980190 0.567686930
0.201754010 0.538841640 0.360551510
0.136641730 0.567272700 0.596728410
0.399142990 0.410323730 0.359642990
0.512376540 0.335394140 0.547024220
0.286125330 0.646265040 0.525082110
0.457049000 0.555246980 0.586380970
0.413464800 0.458817630 0.534048510
0.259988090 0.526122250 0.526428250
0.242329510 0.492653900 0.423308260
0.195248470 0.513720140 0.594904660
0.423909350 0.471098460 0.425194190
0.448566460 0.362532980 0.567731080
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.050000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.066666667 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000
Length of vectors
0.050000000 0.066666667 0.066666667
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
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= 62
number of dos NEDOS = 301 number of ions NIONS = 36
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 627200
max r-space proj IRMAX = 2665 max aug-charges IRDMAX= 4859
dimension x,y,z NGX = 98 NGY = 80 NGZ = 80
dimension x,y,z NGXF= 196 NGYF= 160 NGZF= 160
support grid NGXF= 196 NGYF= 160 NGZF= 160
ions per type = 1 22 7 2 4
NGX,Y,Z is equivalent to a cutoff of 8.15, 8.87, 8.87 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.29, 17.73, 17.73 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 32.61 24.46 24.46*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 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 = 14.00 1.00 12.01 28.09 16.00
Ionic Valenz
ZVAL = 5.00 1.00 4.00 4.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 0.75 0.32 0.77 1.11 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 87.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 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 = 0.40E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 125.00 843.54
Fermi-wavevector in a.u.,A,eV,Ry = 0.439383 0.830314 2.626712 0.193058
Thomas-Fermi vector in A = 1.413435
Write flags
LWAVE = 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 18
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)
0.72571969 0.43831726 0.59352434
0.74472501 0.45068737 0.65297296
0.76389876 0.43982277 0.54851984
0.14918041 0.51783855 0.36615822
0.20425979 0.61169209 0.36901092
0.21934970 0.52273294 0.29312178
0.10826462 0.55057015 0.65729472
0.14851121 0.63912284 0.59853015
0.10443557 0.55417349 0.53842630
0.41799739 0.43206218 0.29432016
0.41684792 0.34177590 0.37221445
0.34402392 0.41064656 0.35826321
0.52467396 0.26994827 0.57295519
0.53044597 0.35129195 0.48019450
0.57695683 0.40985916 0.59300574
0.24541461 0.69123153 0.50467746
0.30253205 0.66758260 0.59179625
0.32796272 0.65659536 0.47860027
0.43912645 0.61867956 0.55853101
0.44828161 0.55630747 0.65880636
0.51140024 0.55147823 0.57538777
0.32242877 0.44687132 0.64124117
0.30723059 0.37876960 0.54764478
0.32399195 0.44598019 0.56768693
0.20175401 0.53884164 0.36055151
0.13664173 0.56727270 0.59672841
0.39914299 0.41032373 0.35964299
0.51237654 0.33539414 0.54702422
0.28612533 0.64626504 0.52508211
0.45704900 0.55524698 0.58638097
0.41346480 0.45881763 0.53404851
0.25998809 0.52612225 0.52642825
0.24232951 0.49265390 0.42330826
0.19524847 0.51372014 0.59490466
0.42390935 0.47109846 0.42519419
0.44856646 0.36253298 0.56773108
position of ions in cartesian coordinates (Angst):
14.51439380 6.57475890 8.90286510
14.89450020 6.76031055 9.79459440
15.27797520 6.59734155 8.22779760
2.98360820 7.76757825 5.49237330
4.08519580 9.17538135 5.53516380
4.38699400 7.84099410 4.39682670
2.16529240 8.25855225 9.85942080
2.97022420 9.58684260 8.97795225
2.08871140 8.31260235 8.07639450
8.35994780 6.48093270 4.41480240
8.33695840 5.12663850 5.58321675
6.88047840 6.15969840 5.37394815
10.49347920 4.04922405 8.59432785
10.60891940 5.26937925 7.20291750
11.53913660 6.14788740 8.89508610
4.90829220 10.36847295 7.57016190
6.05064100 10.01373900 8.87694375
6.55925440 9.84893040 7.17900405
8.78252900 9.28019340 8.37796515
8.96563220 8.34461205 9.88209540
10.22800480 8.27217345 8.63081655
6.44857540 6.70306980 9.61861755
6.14461180 5.68154400 8.21467170
6.47983900 6.68970285 8.51530395
4.03508020 8.08262460 5.40827265
2.73283460 8.50909050 8.95092615
7.98285980 6.15485595 5.39464485
10.24753080 5.03091210 8.20536330
5.72250660 9.69397560 7.87623165
9.14098000 8.32870470 8.79571455
8.26929600 6.88226445 8.01072765
5.19976180 7.89183375 7.89642375
4.84659020 7.38980850 6.34962390
3.90496940 7.70580210 8.92356990
8.47818700 7.06647690 6.37791285
8.97132920 5.43799470 8.51596620
--------------------------------------------------------------------------------------------------------
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 0.886 (default was 0.709)
energy cutoff for augmentation 1600.0
for species 2 augmentation radius 0.650 (default was 0.520)
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 1.237 (default was 0.989)
energy cutoff for augmentation 1600.0
for species 5 augmentation radius 0.902 (default was 0.722)
energy cutoff for augmentation 1600.0
SETUP_FOCK is finished
total amount of memory used by VASP MPI-rank0 473591. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 5617. kBytes
fftplans : 87706. kBytes
grid : 227924. kBytes
one-center: 110. kBytes
HF : 23. kBytes
wavefun : 122211. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 65 NGY = 49 NGZ = 49
(NGX =196 NGY =160 NGZ =160)
gives a total of 156065 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 87.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2528
Maximum index for augmentation-charges 2272 (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 : 194
total energy-change (2. order) : 0.7268110E+03 (-0.1559737E+04)
number of electron 87.0000000 magnetization
augmentation part 87.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5638.11491441
-Hartree energ DENC = -8205.70383856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 253.94955425
PAW double counting = 2573.98116666 -3109.12938481
entropy T*S EENTRO = 0.00670022
eigenvalues EBANDS = 104.83690070
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = 726.81096170 eV
energy without entropy = 726.80426148 energy(sigma->0) = 726.80872829
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.7407580E+03 (-0.6639292E+03)
number of electron 87.0000000 magnetization
augmentation part 87.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5638.11491441
-Hartree energ DENC = -8205.70383856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 253.94955425
PAW double counting = 2573.98116666 -3109.12938481
entropy T*S EENTRO = -0.00458079
eigenvalues EBANDS = -635.90985590
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -13.94707591 eV
energy without entropy = -13.94249512 energy(sigma->0) = -13.94554898
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.5500940E+03 (-0.5261217E+03)
number of electron 87.0000000 magnetization
augmentation part 87.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5638.11491441
-Hartree energ DENC = -8205.70383856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 253.94955425
PAW double counting = 2573.98116666 -3109.12938481
entropy T*S EENTRO = -0.05256076
eigenvalues EBANDS = -1185.95587610
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -564.04107608 eV
energy without entropy = -563.98851532 energy(sigma->0) = -564.02355582
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.2131958E+03 (-0.2110723E+03)
number of electron 87.0000000 magnetization
augmentation part 87.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5638.11491441
-Hartree energ DENC = -8205.70383856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 253.94955425
PAW double counting = 2573.98116666 -3109.12938481
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -1399.14782214
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -777.23688032 eV
energy without entropy = -777.18046136 energy(sigma->0) = -777.21807400
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.5370955E+03 (-0.5063879E+02)
number of electron 86.9999970 magnetization
augmentation part 4.4872111 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5638.11491441
-Hartree energ DENC = -8205.70383856
-exchange EXHF = 212.69781782
-V(xc)+E(xc) XCENC = 195.14418564
PAW double counting = 2623.18677848 -2602.98652763
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -1571.29324556
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -240.14138552 eV
energy without entropy = -240.08496656 energy(sigma->0) = -240.12257920
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.6110960E+02 (-0.8448916E+02)
number of electron 86.9999983 magnetization
augmentation part 3.5578958 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5638.11491441
-Hartree energ DENC = -8895.19064692
-exchange EXHF = 222.07265018
-V(xc)+E(xc) XCENC = 224.62000690
PAW double counting = 10573.19406770 -10557.87440240
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -854.66690379
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -179.03178403 eV
energy without entropy = -178.97536508 energy(sigma->0) = -179.01297772
exchange ACFDT corr. = -0.47207701 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2745012E+02 (-0.2367001E+02)
number of electron 86.9999985 magnetization
augmentation part 3.3659464 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5638.11491441
-Hartree energ DENC = -8444.15926458
-exchange EXHF = 199.80068834
-V(xc)+E(xc) XCENC = 204.23941519
PAW double counting = 10523.93905979 -10505.91410329
entropy T*S EENTRO = -0.05641872
eigenvalues EBANDS = -1293.20114744
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -206.48190771 eV
energy without entropy = -206.42548898 energy(sigma->0) = -206.46310146
exchange ACFDT corr. = -0.59301810 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1056245E+02 (-0.9223375E+01)
number of electron 86.9999985 magnetization
augmentation part 3.4784082 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5638.11491441
-Hartree energ DENC = -8483.16713985
-exchange EXHF = 201.37055179
-V(xc)+E(xc) XCENC = 205.39768568
PAW double counting = 10199.73518016 -10180.91924734
entropy T*S EENTRO = -0.03244355
eigenvalues EBANDS = -1268.27483372
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -217.04435876 eV
energy without entropy = -217.01191521 energy(sigma->0) = -217.03354425
exchange ACFDT corr. = -0.72882662 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3302063E+01 (-0.2648469E+01)
number of electron 86.9999984 magnetization
augmentation part 3.5478483 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5638.11491441
-Hartree energ DENC = -8632.15563410
-exchange EXHF = 207.25740588
-V(xc)+E(xc) XCENC = 210.60534763
PAW double counting = 9740.49751340 -9721.82651722
entropy T*S EENTRO = -0.05207392
eigenvalues EBANDS = -1133.56195739
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -220.34642211 eV
energy without entropy = -220.29434819 energy(sigma->0) = -220.32906414
exchange ACFDT corr. = -0.65439746 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1077202E+01 (-0.3695613E+01)
number of electron 86.9999984 magnetization
augmentation part 3.5209896 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5638.11491441
-Hartree energ DENC = -8640.49031031
-exchange EXHF = 208.34526647
-V(xc)+E(xc) XCENC = 211.67098347
PAW double counting = 9408.14193787 -9389.67986390
entropy T*S EENTRO = -0.05282420
eigenvalues EBANDS = -1128.22942666
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -221.42362374 eV
energy without entropy = -221.37079954 energy(sigma->0) = -221.40601567
exchange ACFDT corr. = -0.80326074 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.7264836E+00 (-0.5884395E+00)
number of electron 86.9999984 magnetization
augmentation part 3.5101547 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5638.11491441
-Hartree energ DENC = -8603.93137894
-exchange EXHF = 206.91386774
-V(xc)+E(xc) XCENC = 210.26402132
PAW double counting = 9179.73395905 -9161.23829426
entropy T*S EENTRO = -0.03539893
eigenvalues EBANDS = -1162.70932130
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -222.15010734 eV
energy without entropy = -222.11470842 energy(sigma->0) = -222.13830770
exchange ACFDT corr. = -0.79624027 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2520918E+00 (-0.1348598E+00)
number of electron 86.9999983 magnetization
augmentation part 3.5382616 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5638.11491441
-Hartree energ DENC = -8595.18928427
-exchange EXHF = 206.59080396
-V(xc)+E(xc) XCENC = 209.94940202
PAW double counting = 9073.32260219 -9054.78189631
entropy T*S EENTRO = -0.07598971
eigenvalues EBANDS = -1171.12829101
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -222.40219909 eV
energy without entropy = -222.32620938 energy(sigma->0) = -222.37686919
exchange ACFDT corr. = -0.67407274 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1893954E+01 (-0.3375992E+02)
number of electron 86.9999984 magnetization
augmentation part 3.5170452 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5638.11491441
-Hartree energ DENC = -8568.16767428
-exchange EXHF = 207.00464786
-V(xc)+E(xc) XCENC = 210.57809740
PAW double counting = 9067.55941786 -9049.04543201
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -1197.23117519
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -220.50824483 eV
energy without entropy = -220.45182587 energy(sigma->0) = -220.48943851
exchange ACFDT corr. = -0.72445869 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1556515E+01 (-0.5955223E+00)
number of electron 86.9999984 magnetization
augmentation part 3.5136568 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5638.11491441
-Hartree energ DENC = -8611.13502648
-exchange EXHF = 206.79277488
-V(xc)+E(xc) XCENC = 210.16725601
PAW double counting = 9033.05433191 -9014.54013913
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -1155.21740128
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -222.06475981 eV
energy without entropy = -222.00834085 energy(sigma->0) = -222.04595349
exchange ACFDT corr. = -0.78495152 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4198770E+00 (-0.3285587E+00)
number of electron 86.9999984 magnetization
augmentation part 3.5140661 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5638.11491441
-Hartree energ DENC = -8606.55924092
-exchange EXHF = 206.78320418
-V(xc)+E(xc) XCENC = 210.17282687
PAW double counting = 9044.74194316 -9026.22233078
entropy T*S EENTRO = -0.05608859
eigenvalues EBANDS = -1160.21448357
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -222.48463677 eV
energy without entropy = -222.42854819 energy(sigma->0) = -222.46594058
exchange ACFDT corr. = -0.80843822 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1140626E+00 (-0.2205244E-01)
number of electron 86.9999984 magnetization
augmentation part 3.5181886 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5638.11491441
-Hartree energ DENC = -8601.36489310
-exchange EXHF = 206.81517172
-V(xc)+E(xc) XCENC = 210.21968249
PAW double counting = 9055.11820972 -9036.58857214
entropy T*S EENTRO = -0.03609683
eigenvalues EBANDS = -1165.61207271
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -222.59869936 eV
energy without entropy = -222.56260253 energy(sigma->0) = -222.58666708
exchange ACFDT corr. = -0.83766068 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1697721E-01 ( 0.5418713E-01)
number of electron 86.9999983 magnetization
augmentation part 3.5286207 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5638.11491441
-Hartree energ DENC = -8607.04591848
-exchange EXHF = 206.94894804
-V(xc)+E(xc) XCENC = 210.30106566
PAW double counting = 9059.92678668 -9041.40360120
entropy T*S EENTRO = -0.06747546
eigenvalues EBANDS = -1160.14276926
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -222.58172215 eV
energy without entropy = -222.51424669 energy(sigma->0) = -222.55923033
exchange ACFDT corr. = -0.71126401 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2605958E+00 (-0.3962232E+01)
number of electron 86.9999984 magnetization
augmentation part 3.5160135 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5638.11491441
-Hartree energ DENC = -8590.25604349
-exchange EXHF = 206.88314624
-V(xc)+E(xc) XCENC = 210.41684193
PAW double counting = 9075.67457375 -9057.15918996
entropy T*S EENTRO = -0.05471787
eigenvalues EBANDS = -1176.68284259
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -222.32112634 eV
energy without entropy = -222.26640848 energy(sigma->0) = -222.30288705
exchange ACFDT corr. = -0.93098239 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1831728E+00 (-0.1377091E+00)
number of electron 86.9999984 magnetization
augmentation part 3.5159248 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5638.11491441
-Hartree energ DENC = -8604.14522062
-exchange EXHF = 206.74688504
-V(xc)+E(xc) XCENC = 210.13771738
PAW double counting = 9067.01086414 -9048.48689330
entropy T*S EENTRO = -0.04311317
eigenvalues EBANDS = -1162.58279719
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -222.50429916 eV
energy without entropy = -222.46118599 energy(sigma->0) = -222.48992810
exchange ACFDT corr. = -0.80495670 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6664075E-01 ( 0.7243373E-01)
number of electron 86.9999983 magnetization
augmentation part 3.5273403 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5638.11491441
-Hartree energ DENC = -8606.43780104
-exchange EXHF = 206.83807353
-V(xc)+E(xc) XCENC = 210.20410517
PAW double counting = 9072.05687119 -9053.53321565
entropy T*S EENTRO = -0.07312553
eigenvalues EBANDS = -1160.52572319
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -222.57093991 eV
energy without entropy = -222.49781438 energy(sigma->0) = -222.54656473
exchange ACFDT corr. = -0.74399449 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.4789155E+00 (-0.7351492E+01)
number of electron 86.9999984 magnetization
augmentation part 3.5161150 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5638.11491441
-Hartree energ DENC = -8584.49451629
-exchange EXHF = 206.84092993
-V(xc)+E(xc) XCENC = 210.40605739
PAW double counting = 9088.60358196 -9070.08344952
entropy T*S EENTRO = -0.05628793
eigenvalues EBANDS = -1182.16136559
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -222.09202440 eV
energy without entropy = -222.03573646 energy(sigma->0) = -222.07326175
exchange ACFDT corr. = -0.95193823 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4431456E+00 (-0.8543068E-01)
number of electron 86.9999984 magnetization
augmentation part 3.5165065 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5638.11491441
-Hartree energ DENC = -8605.17498266
-exchange EXHF = 206.79383757
-V(xc)+E(xc) XCENC = 210.18307853
PAW double counting = 9073.59986662 -9055.07553727
entropy T*S EENTRO = -0.05542086
eigenvalues EBANDS = -1161.67500812
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -222.53517002 eV
energy without entropy = -222.47974916 energy(sigma->0) = -222.51669640
exchange ACFDT corr. = -0.81340883 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6491423E-01 (-0.6327420E-01)
number of electron 86.9999984 magnetization
augmentation part 3.5159267 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5638.11491441
-Hartree energ DENC = -8604.13310683
-exchange EXHF = 206.80562006
-V(xc)+E(xc) XCENC = 210.19858821
PAW double counting = 9075.51359951 -9056.98828878
entropy T*S EENTRO = -0.03145284
eigenvalues EBANDS = -1162.81093878
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -222.60008425 eV
energy without entropy = -222.56863141 energy(sigma->0) = -222.58959997
exchange ACFDT corr. = -0.81881256 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3266506E-01 ( 0.6226342E-01)
number of electron 86.9999982 magnetization
augmentation part 3.5421245 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5638.11491441
-Hartree energ DENC = -8607.82273234
-exchange EXHF = 206.88359851
-V(xc)+E(xc) XCENC = 210.21918611
PAW double counting = 9074.56190990 -9056.03592054
entropy T*S EENTRO = -0.07853121
eigenvalues EBANDS = -1159.21187125
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -222.56741919 eV
energy without entropy = -222.48888798 energy(sigma->0) = -222.54124212
exchange ACFDT corr. = -0.66231463 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3397106E+01 (-0.5711970E+02)
number of electron 86.9999984 magnetization
augmentation part 3.5181319 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5638.11491441
-Hartree energ DENC = -8558.47092449
-exchange EXHF = 207.12473869
-V(xc)+E(xc) XCENC = 210.66724982
PAW double counting = 9110.82226432 -9092.31765055
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -1205.78732336
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -219.17031354 eV
energy without entropy = -219.11389458 energy(sigma->0) = -219.15150722
exchange ACFDT corr. = -0.84884137 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2672980E+01 (-0.7346204E+00)
number of electron 86.9999984 magnetization
augmentation part 3.5094277 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5638.11491441
-Hartree energ DENC = -8613.45058250
-exchange EXHF = 206.84521475
-V(xc)+E(xc) XCENC = 210.21094862
PAW double counting = 9074.01963081 -9055.51652669
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -1152.76542255
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -221.84329327 eV
energy without entropy = -221.78687431 energy(sigma->0) = -221.82448695
exchange ACFDT corr. = -0.77437590 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5365401E+00 (-0.5124892E+00)
number of electron 86.9999984 magnetization
augmentation part 3.5094183 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5638.11491441
-Hartree energ DENC = -8604.18852676
-exchange EXHF = 206.68513852
-V(xc)+E(xc) XCENC = 210.07176539
PAW double counting = 9077.12671326 -9058.59297653
entropy T*S EENTRO = -0.05641856
eigenvalues EBANDS = -1162.29539155
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -222.37983338 eV
energy without entropy = -222.32341482 energy(sigma->0) = -222.36102720
exchange ACFDT corr. = -0.79604786 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2103442E+00 (-0.4296116E-01)
number of electron 86.9999984 magnetization
augmentation part 3.5195540 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5638.11491441
-Hartree energ DENC = -8597.67869970
-exchange EXHF = 206.68069824
-V(xc)+E(xc) XCENC = 210.08967723
PAW double counting = 9079.20923689 -9060.66138089
entropy T*S EENTRO = -0.05191984
eigenvalues EBANDS = -1169.04315405
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -222.59017759 eV
energy without entropy = -222.53825775 energy(sigma->0) = -222.57287098
exchange ACFDT corr. = -0.83417495 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6993187E-03 (-0.4302800E-01)
number of electron 86.9999984 magnetization
augmentation part 3.5219126 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5638.11491441
-Hartree energ DENC = -8603.48172493
-exchange EXHF = 206.91101363
-V(xc)+E(xc) XCENC = 210.30525857
PAW double counting = 9080.75137526 -9062.22433452
entropy T*S EENTRO = -0.03128441
eigenvalues EBANDS = -1163.67040832
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -222.59087691 eV
energy without entropy = -222.55959250 energy(sigma->0) = -222.58044877
exchange ACFDT corr. = -0.82711335 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2120004E-01 ( 0.4021872E-01)
number of electron 86.9999983 magnetization
augmentation part 3.5365974 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5638.11491441
-Hartree energ DENC = -8611.28346575
-exchange EXHF = 207.02232688
-V(xc)+E(xc) XCENC = 210.35293353
PAW double counting = 9077.51231710 -9058.99755000
entropy T*S EENTRO = -0.08148698
eigenvalues EBANDS = -1156.01481746
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -222.56967687 eV
energy without entropy = -222.48818989 energy(sigma->0) = -222.54251455
exchange ACFDT corr. = -0.67115439 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1528029E+01 (-0.2661620E+02)
number of electron 86.9999984 magnetization
augmentation part 3.5140102 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5638.11491441
-Hartree energ DENC = -8572.19267550
-exchange EXHF = 206.95072095
-V(xc)+E(xc) XCENC = 210.54514971
PAW double counting = 9100.50428297 -9081.99438441
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -1193.64311810
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -221.04164812 eV
energy without entropy = -220.98522917 energy(sigma->0) = -221.02284180
exchange ACFDT corr. = -0.91776635 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1178769E+01 (-0.3657237E+00)
number of electron 86.9999984 magnetization
augmentation part 3.5111540 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5638.11491441
-Hartree energ DENC = -8606.65595398
-exchange EXHF = 206.71179026
-V(xc)+E(xc) XCENC = 210.09450149
PAW double counting = 9073.45619182 -9054.93458654
entropy T*S EENTRO = -0.05641895
eigenvalues EBANDS = -1159.70580441
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -222.22041708 eV
energy without entropy = -222.16399813 energy(sigma->0) = -222.20161077
exchange ACFDT corr. = -0.78877471 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2744374E+00 (-0.2769711E+00)
number of electron 86.9999984 magnetization
augmentation part 3.5136595 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5638.11491441
-Hartree energ DENC = -8603.00552611
-exchange EXHF = 206.69390427
-V(xc)+E(xc) XCENC = 210.08771386
PAW double counting = 9075.94605422 -9057.41226503
entropy T*S EENTRO = -0.05467515
eigenvalues EBANDS = -1163.61818000
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -222.49485451 eV
energy without entropy = -222.44017936 energy(sigma->0) = -222.47662946
exchange ACFDT corr. = -0.80840601 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1226444E+00 (-0.2831331E-02)
number of electron 86.9999984 magnetization
augmentation part 3.5184779 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5638.11491441
-Hartree energ DENC = -8601.14083029
-exchange EXHF = 206.77667019
-V(xc)+E(xc) XCENC = 210.17945245
PAW double counting = 9077.96071765 -9059.42401456
entropy T*S EENTRO = -0.03396285
eigenvalues EBANDS = -1165.78468249
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -222.61749895 eV
energy without entropy = -222.58353610 energy(sigma->0) = -222.60617800
exchange ACFDT corr. = -0.83116187 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3722321E-01 (-0.1550560E+00)
number of electron 86.9999982 magnetization
augmentation part 3.5421949 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5638.11491441
-Hartree energ DENC = -8608.02215821
-exchange EXHF = 206.94939539
-V(xc)+E(xc) XCENC = 210.29768234
PAW double counting = 9076.85797530 -9058.33355101
entropy T*S EENTRO = -0.08141394
eigenvalues EBANDS = -1159.16551995
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -222.58027574 eV
energy without entropy = -222.49886180 energy(sigma->0) = -222.55313776
exchange ACFDT corr. = -0.70616736 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2643458E+01 (-0.4644651E+02)
number of electron 86.9999984 magnetization
augmentation part 3.5099864 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5638.11491441
-Hartree energ DENC = -8564.99650946
-exchange EXHF = 207.10019572
-V(xc)+E(xc) XCENC = 210.66957829
PAW double counting = 9107.70665724 -9089.20393424
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -1200.00125483
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -219.93681798 eV
energy without entropy = -219.88039902 energy(sigma->0) = -219.91801166
exchange ACFDT corr. = -0.91891990 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1917432E+01 (-0.7619496E+00)
number of electron 86.9999984 magnetization
augmentation part 3.5114335 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5638.11491441
-Hartree energ DENC = -8606.12436150
-exchange EXHF = 206.59331852
-V(xc)+E(xc) XCENC = 209.97988413
PAW double counting = 9069.84394304 -9051.31712725
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -1159.64335089
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -221.85424967 eV
energy without entropy = -221.79783071 energy(sigma->0) = -221.83544335
exchange ACFDT corr. = -0.77760882 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5601933E+00 (-0.4816953E+00)
number of electron 86.9999984 magnetization
augmentation part 3.5154480 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5638.11491441
-Hartree energ DENC = -8605.15882322
-exchange EXHF = 206.72732812
-V(xc)+E(xc) XCENC = 210.11535896
PAW double counting = 9077.62423254 -9059.09405425
entropy T*S EENTRO = -0.05638240
eigenvalues EBANDS = -1161.44192942
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -222.41444299 eV
energy without entropy = -222.35806059 energy(sigma->0) = -222.39564885
exchange ACFDT corr. = -0.80424419 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1905899E+00 (-0.5640525E-02)
number of electron 86.9999984 magnetization
augmentation part 3.5190676 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5638.11491441
-Hartree energ DENC = -8602.71278219
-exchange EXHF = 206.85601442
-V(xc)+E(xc) XCENC = 210.25607170
PAW double counting = 9081.89070026 -9063.35840299
entropy T*S EENTRO = -0.04042615
eigenvalues EBANDS = -1164.35011492
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -222.60503286 eV
energy without entropy = -222.56460671 energy(sigma->0) = -222.59155748
exchange ACFDT corr. = -0.84171811 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2694341E-01 ( 0.8803609E-02)
number of electron 86.9999984 magnetization
augmentation part 3.5235156 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5638.11491441
-Hartree energ DENC = -8606.54926590
-exchange EXHF = 206.95706673
-V(xc)+E(xc) XCENC = 210.32161765
PAW double counting = 9079.83284962 -9061.30787435
entropy T*S EENTRO = -0.05385824
eigenvalues EBANDS = -1160.66192030
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -222.57808945 eV
energy without entropy = -222.52423121 energy(sigma->0) = -222.56013670
exchange ACFDT corr. = -0.75350167 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1898924E-02 (-0.2721981E+00)
number of electron 86.9999984 magnetization
augmentation part 3.5160590 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5638.11491441
-Hartree energ DENC = -8599.37104882
-exchange EXHF = 206.88667204
-V(xc)+E(xc) XCENC = 210.33936993
PAW double counting = 9081.65578557 -9063.13496160
entropy T*S EENTRO = -0.03363039
eigenvalues EBANDS = -1167.77181050
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -222.57998838 eV
energy without entropy = -222.54635798 energy(sigma->0) = -222.56877824
exchange ACFDT corr. = -0.89553330 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.4478374E-01 (-0.3250404E+00)
number of electron 86.9999983 magnetization
augmentation part 3.5371388 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5638.11491441
-Hartree energ DENC = -8607.58523263
-exchange EXHF = 206.83513199
-V(xc)+E(xc) XCENC = 210.17884822
PAW double counting = 9073.03598348 -9054.51029878
entropy T*S EENTRO = -0.08191920
eigenvalues EBANDS = -1159.32586978
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -222.53520464 eV
energy without entropy = -222.45328544 energy(sigma->0) = -222.50789824
exchange ACFDT corr. = -0.68160712 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2071643E+01 (-0.3700884E+02)
number of electron 86.9999984 magnetization
augmentation part 3.5065376 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5638.11491441
-Hartree energ DENC = -8565.30291784
-exchange EXHF = 206.96705724
-V(xc)+E(xc) XCENC = 210.54898613
PAW double counting = 9103.91775731 -9085.40664636
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -1199.97574217
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -220.46356163 eV
energy without entropy = -220.40714267 energy(sigma->0) = -220.44475531
exchange ACFDT corr. = -0.91637335 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1548619E+01 (-0.6546787E+00)
number of electron 86.9999984 magnetization
augmentation part 3.5133054 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5638.11491441
-Hartree energ DENC = -8603.18005461
-exchange EXHF = 206.53827380
-V(xc)+E(xc) XCENC = 209.92469941
PAW double counting = 9069.29578682 -9050.75820956
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -1162.64612117
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -222.01218102 eV
energy without entropy = -221.95576206 energy(sigma->0) = -221.99337470
exchange ACFDT corr. = -0.77405720 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4672258E+00 (-0.3375446E+00)
number of electron 86.9999984 magnetization
augmentation part 3.5189953 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5638.11491441
-Hartree energ DENC = -8605.80938576
-exchange EXHF = 206.77917471
-V(xc)+E(xc) XCENC = 210.16623263
PAW double counting = 9077.58782128 -9059.06009010
entropy T*S EENTRO = -0.05625736
eigenvalues EBANDS = -1160.95660386
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -222.47940682 eV
energy without entropy = -222.42314946 energy(sigma->0) = -222.46065437
exchange ACFDT corr. = -0.80883898 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1310872E+00 (-0.5834015E-02)
number of electron 86.9999984 magnetization
augmentation part 3.5194329 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5638.11491441
-Hartree energ DENC = -8605.14307695
-exchange EXHF = 206.92975335
-V(xc)+E(xc) XCENC = 210.32865291
PAW double counting = 9081.62610503 -9063.10231876
entropy T*S EENTRO = -0.03654133
eigenvalues EBANDS = -1162.06321550
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -222.61049403 eV
energy without entropy = -222.57395270 energy(sigma->0) = -222.59831359
exchange ACFDT corr. = -0.84661854 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3102008E-01 ( 0.6229628E-01)
number of electron 86.9999983 magnetization
augmentation part 3.5277199 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5638.11491441
-Hartree energ DENC = -8608.03682764
-exchange EXHF = 206.96701173
-V(xc)+E(xc) XCENC = 210.32173796
PAW double counting = 9078.25004402 -9059.72769965
entropy T*S EENTRO = -0.07022186
eigenvalues EBANDS = -1159.18706229
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -222.57947395 eV
energy without entropy = -222.50925209 energy(sigma->0) = -222.55606666
exchange ACFDT corr. = -0.72543452 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3104759E+00 (-0.4762814E+01)
number of electron 86.9999984 magnetization
augmentation part 3.5128652 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5638.11491441
-Hartree energ DENC = -8588.19617396
-exchange EXHF = 206.83947571
-V(xc)+E(xc) XCENC = 210.38639138
PAW double counting = 9087.51717240 -9068.99746386
entropy T*S EENTRO = -0.05550724
eigenvalues EBANDS = -1178.61804109
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -222.26899803 eV
energy without entropy = -222.21349078 energy(sigma->0) = -222.25049561
exchange ACFDT corr. = -0.98029454 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2397787E+00 (-0.1199028E+00)
number of electron 86.9999984 magnetization
augmentation part 3.5165845 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5638.11491441
-Hartree energ DENC = -8601.98328084
-exchange EXHF = 206.67543393
-V(xc)+E(xc) XCENC = 210.06964648
PAW double counting = 9072.91816137 -9054.38551318
entropy T*S EENTRO = -0.04898389
eigenvalues EBANDS = -1164.61758053
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -222.50877677 eV
energy without entropy = -222.45979288 energy(sigma->0) = -222.49244881
exchange ACFDT corr. = -0.80567659 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.7305890E-01 ( 0.1658792E-02)
number of electron 86.9999984 magnetization
augmentation part 3.5231433 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5638.11491441
-Hartree energ DENC = -8605.56570985
-exchange EXHF = 206.82797885
-V(xc)+E(xc) XCENC = 210.20605869
PAW double counting = 9076.15848747 -9057.63369615
entropy T*S EENTRO = -0.05569379
eigenvalues EBANDS = -1161.39583402
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -222.58183567 eV
energy without entropy = -222.52614187 energy(sigma->0) = -222.56327107
exchange ACFDT corr. = -0.78347125 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.7064972E-02 (-0.1533791E+00)
number of electron 86.9999984 magnetization
augmentation part 3.5184190 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5638.11491441
-Hartree energ DENC = -8599.44574321
-exchange EXHF = 206.89555093
-V(xc)+E(xc) XCENC = 210.35451794
PAW double counting = 9082.51276659 -9063.99280983
entropy T*S EENTRO = -0.04013042
eigenvalues EBANDS = -1167.72735251
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -222.58890064 eV
energy without entropy = -222.54877022 energy(sigma->0) = -222.57552383
exchange ACFDT corr. = -0.90395098 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1843119E-01 (-0.1343084E+00)
number of electron 86.9999983 magnetization
augmentation part 3.5272339 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5638.11491441
-Hartree energ DENC = -8606.15260763
-exchange EXHF = 206.88793323
-V(xc)+E(xc) XCENC = 210.26175677
PAW double counting = 9076.46939614 -9057.94621475
entropy T*S EENTRO = -0.07359704
eigenvalues EBANDS = -1160.95732840
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -222.60733183 eV
energy without entropy = -222.53373479 energy(sigma->0) = -222.58279948
exchange ACFDT corr. = -0.77294976 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3800438E+00 (-0.6219013E+01)
number of electron 86.9999984 magnetization
augmentation part 3.5139191 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5638.11491441
-Hartree energ DENC = -8585.37998627
-exchange EXHF = 206.80696709
-V(xc)+E(xc) XCENC = 210.36917961
PAW double counting = 9088.11459022 -9069.59404609
entropy T*S EENTRO = -0.05625601
eigenvalues EBANDS = -1181.34025875
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -222.22728800 eV
energy without entropy = -222.17103199 energy(sigma->0) = -222.20853599
exchange ACFDT corr. = -0.98525189 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2729978E+00 (-0.1420416E+00)
number of electron 86.9999984 magnetization
augmentation part 3.5168956 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5638.11491441
-Hartree energ DENC = -8603.66155492
-exchange EXHF = 206.71952144
-V(xc)+E(xc) XCENC = 210.11218383
PAW double counting = 9073.38842902 -9054.85974487
entropy T*S EENTRO = -0.05440350
eigenvalues EBANDS = -1163.01272755
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -222.50028582 eV
energy without entropy = -222.44588232 energy(sigma->0) = -222.48215132
exchange ACFDT corr. = -0.80918361 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.9914040E-01 (-0.5321945E-01)
number of electron 86.9999984 magnetization
augmentation part 3.5177424 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5638.11491441
-Hartree energ DENC = -8604.73528005
-exchange EXHF = 206.82258527
-V(xc)+E(xc) XCENC = 210.21290102
PAW double counting = 9076.24202009 -9057.71729214
entropy T*S EENTRO = -0.03237277
eigenvalues EBANDS = -1162.23982015
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -222.59942622 eV
energy without entropy = -222.56705345 energy(sigma->0) = -222.58863530
exchange ACFDT corr. = -0.81534124 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2667403E-01 (-0.1952774E+00)
number of electron 86.9999982 magnetization
augmentation part 3.5461478 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5638.11491441
-Hartree energ DENC = -8608.92673667
-exchange EXHF = 206.93383534
-V(xc)+E(xc) XCENC = 210.27006210
PAW double counting = 9075.43076457 -9056.90767829
entropy T*S EENTRO = -0.07442624
eigenvalues EBANDS = -1158.21048971
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -222.57275219 eV
energy without entropy = -222.49832595 energy(sigma->0) = -222.54794344
exchange ACFDT corr. = -0.67876706 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.4379608E+01 (-0.7075284E+02)
number of electron 86.9999984 magnetization
augmentation part 3.5102235 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5638.11491441
-Hartree energ DENC = -8553.91350277
-exchange EXHF = 207.26723430
-V(xc)+E(xc) XCENC = 210.75986958
PAW double counting = 9116.46786667 -9097.96978439
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -1209.60026471
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -218.19314431 eV
energy without entropy = -218.13672535 energy(sigma->0) = -218.17433799
exchange ACFDT corr. = -0.80567796 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3417605E+01 (-0.9129766E+00)
number of electron 86.9999984 magnetization
augmentation part 3.5107200 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5638.11491441
-Hartree energ DENC = -8609.18154499
-exchange EXHF = 206.62849142
-V(xc)+E(xc) XCENC = 210.01155234
PAW double counting = 9071.13990715 -9052.62186979
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -1156.40073003
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -221.61074963 eV
energy without entropy = -221.55433067 energy(sigma->0) = -221.59194331
exchange ACFDT corr. = -0.77111329 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6903588E+00 (-0.6960944E+00)
number of electron 86.9999984 magnetization
augmentation part 3.5139345 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5638.11491441
-Hartree energ DENC = -8606.55060219
-exchange EXHF = 206.72852408
-V(xc)+E(xc) XCENC = 210.11136943
PAW double counting = 9077.50403009 -9058.97530001
entropy T*S EENTRO = -0.05641895
eigenvalues EBANDS = -1159.93257407
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -222.30110839 eV
energy without entropy = -222.24468943 energy(sigma->0) = -222.28230207
exchange ACFDT corr. = -0.79575007 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2949270E+00 (-0.1104482E-01)
number of electron 86.9999984 magnetization
augmentation part 3.5194932 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5638.11491441
-Hartree energ DENC = -8601.60456976
-exchange EXHF = 206.82181591
-V(xc)+E(xc) XCENC = 210.21849979
PAW double counting = 9080.97518829 -9062.43739300
entropy T*S EENTRO = -0.05487005
eigenvalues EBANDS = -1165.38302088
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -222.59603535 eV
energy without entropy = -222.54116530 energy(sigma->0) = -222.57774533
exchange ACFDT corr. = -0.83617544 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2384838E-01 (-0.8598223E-01)
number of electron 86.9999984 magnetization
augmentation part 3.5195555 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5638.11491441
-Hartree energ DENC = -8602.53696610
-exchange EXHF = 206.91072998
-V(xc)+E(xc) XCENC = 210.30937306
PAW double counting = 9081.23933291 -9062.71105424
entropy T*S EENTRO = -0.03897283
eigenvalues EBANDS = -1164.59859577
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -222.57218697 eV
energy without entropy = -222.53321414 energy(sigma->0) = -222.55919602
exchange ACFDT corr. = -0.84492078 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2535777E-01 ( 0.8561869E-01)
number of electron 86.9999984 magnetization
augmentation part 3.5242770 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5638.11491441
-Hartree energ DENC = -8606.96119114
-exchange EXHF = 206.91776832
-V(xc)+E(xc) XCENC = 210.27823717
PAW double counting = 9077.19987419 -9058.67778021
entropy T*S EENTRO = -0.05918630
eigenvalues EBANDS = -1160.18534348
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -222.59754474 eV
energy without entropy = -222.53835844 energy(sigma->0) = -222.57781597
exchange ACFDT corr. = -0.73711715 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2896717E-01 (-0.4970487E+00)
number of electron 86.9999984 magnetization
augmentation part 3.5154197 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5638.11491441
-Hartree energ DENC = -8596.55977786
-exchange EXHF = 206.83996352
-V(xc)+E(xc) XCENC = 210.32282197
PAW double counting = 9082.25637073 -9063.73700122
entropy T*S EENTRO = -0.03096144
eigenvalues EBANDS = -1170.50163165
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -222.56857757 eV
energy without entropy = -222.53761612 energy(sigma->0) = -222.55825709
exchange ACFDT corr. = -0.92211074 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.7074078E-01 (-0.1292386E+00)
number of electron 86.9999983 magnetization
augmentation part 3.5375206 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5638.11491441
-Hartree energ DENC = -8609.04724260
-exchange EXHF = 206.84554498
-V(xc)+E(xc) XCENC = 210.17541553
PAW double counting = 9073.02921109 -9054.50446771
entropy T*S EENTRO = -0.08207668
eigenvalues EBANDS = -1157.83519987
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -222.49783678 eV
energy without entropy = -222.41576010 energy(sigma->0) = -222.47047789
exchange ACFDT corr. = -0.64980872 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2091235E+01 (-0.3753726E+02)
number of electron 86.9999984 magnetization
augmentation part 3.5074014 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5638.11491441
-Hartree energ DENC = -8565.17702402
-exchange EXHF = 206.98128906
-V(xc)+E(xc) XCENC = 210.56234835
PAW double counting = 9104.88474751 -9086.37439857
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -1200.07135048
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -220.40660158 eV
energy without entropy = -220.35018262 energy(sigma->0) = -220.38779526
exchange ACFDT corr. = -0.94260969 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1719620E+01 (-0.4645755E+00)
number of electron 86.9999984 magnetization
augmentation part 3.5133509 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5638.11491441
-Hartree energ DENC = -8603.40087639
-exchange EXHF = 206.57156650
-V(xc)+E(xc) XCENC = 209.95788456
PAW double counting = 9071.06455105 -9052.52809823
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -1162.60469309
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -222.12622132 eV
energy without entropy = -222.06980236 energy(sigma->0) = -222.10741500
exchange ACFDT corr. = -0.77798885 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3499366E+00 (-0.3232496E+00)
number of electron 86.9999984 magnetization
augmentation part 3.5194259 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5638.11491441
-Hartree energ DENC = -8605.51962817
-exchange EXHF = 206.76551254
-V(xc)+E(xc) XCENC = 210.15238714
PAW double counting = 9077.28201013 -9058.75426906
entropy T*S EENTRO = -0.05636763
eigenvalues EBANDS = -1161.21561482
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -222.47615795 eV
energy without entropy = -222.41979032 energy(sigma->0) = -222.45736874
exchange ACFDT corr. = -0.80632593 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1438520E+00 (-0.4269738E-02)
number of electron 86.9999984 magnetization
augmentation part 3.5201910 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5638.11491441
-Hartree energ DENC = -8605.20268350
-exchange EXHF = 206.92099330
-V(xc)+E(xc) XCENC = 210.31722927
PAW double counting = 9081.10884886 -9062.58640769
entropy T*S EENTRO = -0.03920115
eigenvalues EBANDS = -1161.99148584
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -222.62000999 eV
energy without entropy = -222.58080884 energy(sigma->0) = -222.60694294
exchange ACFDT corr. = -0.84232133 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3220647E-01 ( 0.5990340E-01)
number of electron 86.9999983 magnetization
augmentation part 3.5263083 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5638.11491441
-Hartree energ DENC = -8607.56868422
-exchange EXHF = 206.96580205
-V(xc)+E(xc) XCENC = 210.32663913
PAW double counting = 9078.53941887 -9060.01844333
entropy T*S EENTRO = -0.06569826
eigenvalues EBANDS = -1159.66319811
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -222.58780352 eV
energy without entropy = -222.52210526 energy(sigma->0) = -222.56590410
exchange ACFDT corr. = -0.74473026 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1756018E+00 (-0.2492263E+01)
number of electron 86.9999984 magnetization
augmentation part 3.5141769 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5638.11491441
-Hartree energ DENC = -8591.75997431
-exchange EXHF = 206.84485769
-V(xc)+E(xc) XCENC = 210.36594785
PAW double counting = 9085.33319505 -9066.81330059
entropy T*S EENTRO = -0.04995174
eigenvalues EBANDS = -1175.18709242
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -222.41220175 eV
energy without entropy = -222.36225001 energy(sigma->0) = -222.39555117
exchange ACFDT corr. = -0.96086014 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1342572E+00 (-0.2653913E-01)
number of electron 86.9999984 magnetization
augmentation part 3.5159353 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5638.11491441
-Hartree energ DENC = -8603.19725625
-exchange EXHF = 206.72413799
-V(xc)+E(xc) XCENC = 210.10960771
PAW double counting = 9073.16587436 -9054.63589479
entropy T*S EENTRO = -0.03209146
eigenvalues EBANDS = -1163.53283950
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -222.54645897 eV
energy without entropy = -222.51436751 energy(sigma->0) = -222.53576181
exchange ACFDT corr. = -0.78411867 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2347010E-01 ( 0.8058896E-01)
number of electron 86.9999982 magnetization
augmentation part 3.5457221 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5638.11491441
-Hartree energ DENC = -8609.10198472
-exchange EXHF = 206.86950892
-V(xc)+E(xc) XCENC = 210.20020542
PAW double counting = 9073.96843442 -9055.44459436
entropy T*S EENTRO = -0.07456826
eigenvalues EBANDS = -1157.85233033
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -222.52298886 eV
energy without entropy = -222.44842060 energy(sigma->0) = -222.49813278
exchange ACFDT corr. = -0.66007685 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.4154179E+01 (-0.6708181E+02)
number of electron 86.9999984 magnetization
augmentation part 3.5064340 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5638.11491441
-Hartree energ DENC = -8554.63209394
-exchange EXHF = 207.26232893
-V(xc)+E(xc) XCENC = 210.75660474
PAW double counting = 9117.01520959 -9098.51721890
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -1209.04893491
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -218.36880949 eV
energy without entropy = -218.31239054 energy(sigma->0) = -218.35000317
exchange ACFDT corr. = -0.80905242 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3416589E+01 (-0.7117712E+00)
number of electron 86.9999984 magnetization
augmentation part 3.5114495 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5638.11491441
-Hartree energ DENC = -8605.50014894
-exchange EXHF = 206.56083744
-V(xc)+E(xc) XCENC = 209.93650063
PAW double counting = 9070.80449628 -9052.27254733
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -1160.12798092
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -221.78539856 eV
energy without entropy = -221.72897960 energy(sigma->0) = -221.76659224
exchange ACFDT corr. = -0.75903505 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 75) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5499019E+00 (-0.5952233E+00)
number of electron 86.9999984 magnetization
augmentation part 3.5177396 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5638.11491441
-Hartree energ DENC = -8606.55303912
-exchange EXHF = 206.74522362
-V(xc)+E(xc) XCENC = 210.12422175
PAW double counting = 9078.10667507 -9059.57870303
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -1159.99312306
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -222.33530047 eV
energy without entropy = -222.27888152 energy(sigma->0) = -222.31649416
exchange ACFDT corr. = -0.79227968 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 76) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2738707E+00 (-0.9591524E-02)
number of electron 86.9999984 magnetization
augmentation part 3.5210502 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5638.11491441
-Hartree energ DENC = -8604.68020833
-exchange EXHF = 206.90388715
-V(xc)+E(xc) XCENC = 210.29967474
PAW double counting = 9082.69523752 -9064.16853258
entropy T*S EENTRO = -0.05540138
eigenvalues EBANDS = -1162.47267395
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -222.60917117 eV
energy without entropy = -222.55376979 energy(sigma->0) = -222.59070404
exchange ACFDT corr. = -0.84097590 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 77) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2532859E-01 (-0.6454098E-01)
number of electron 86.9999984 magnetization
augmentation part 3.5187237 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5638.11491441
-Hartree energ DENC = -8603.88884106
-exchange EXHF = 206.94113709
-V(xc)+E(xc) XCENC = 210.34384559
PAW double counting = 9081.97098096 -9063.44761160
entropy T*S EENTRO = -0.04017913
eigenvalues EBANDS = -1163.31781543
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -222.58384258 eV
energy without entropy = -222.54366345 energy(sigma->0) = -222.57044954
exchange ACFDT corr. = -0.85326720 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 78) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1757970E-01 ( 0.7676312E-01)
number of electron 86.9999984 magnetization
augmentation part 3.5222207 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5638.11491441
-Hartree energ DENC = -8606.04393656
-exchange EXHF = 206.89381523
-V(xc)+E(xc) XCENC = 210.25967422
PAW double counting = 9076.96359685 -9058.43920101
entropy T*S EENTRO = -0.05567674
eigenvalues EBANDS = -1161.06505512
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -222.60142228 eV
energy without entropy = -222.54574554 energy(sigma->0) = -222.58286336
exchange ACFDT corr. = -0.74683728 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 79) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2944351E-02 (-0.1739778E+00)
number of electron 86.9999984 magnetization
augmentation part 3.5161060 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5638.11491441
-Hartree energ DENC = -8597.67812007
-exchange EXHF = 206.82038288
-V(xc)+E(xc) XCENC = 210.28349089
PAW double counting = 9080.42691320 -9061.90410881
entropy T*S EENTRO = -0.03755000
eigenvalues EBANDS = -1169.36122252
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -222.59847793 eV
energy without entropy = -222.56092792 energy(sigma->0) = -222.58596126
exchange ACFDT corr. = -0.90178145 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 80) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3249357E-01 (-0.3393247E+00)
number of electron 86.9999983 magnetization
augmentation part 3.5354223 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5638.11491441
-Hartree energ DENC = -8605.98317108
-exchange EXHF = 206.81803108
-V(xc)+E(xc) XCENC = 210.17832776
PAW double counting = 9074.07141870 -9055.54506914
entropy T*S EENTRO = -0.08242014
eigenvalues EBANDS = -1160.93783491
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -222.56598436 eV
energy without entropy = -222.48356422 energy(sigma->0) = -222.53851098
exchange ACFDT corr. = -0.72863924 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 81) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1525403E+01 (-0.2730159E+02)
number of electron 86.9999984 magnetization
augmentation part 3.5069023 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5638.11491441
-Hartree energ DENC = -8570.78293977
-exchange EXHF = 206.92389700
-V(xc)+E(xc) XCENC = 210.51813396
PAW double counting = 9100.62236440 -9082.11038484
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -1194.99909549
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -221.04058162 eV
energy without entropy = -220.98416267 energy(sigma->0) = -221.02177531
exchange ACFDT corr. = -0.97850389 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 82) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1175318E+01 (-0.4130252E+00)
number of electron 86.9999984 magnetization
augmentation part 3.5146152 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5638.11491441
-Hartree energ DENC = -8601.87597233
-exchange EXHF = 206.56031386
-V(xc)+E(xc) XCENC = 209.94266263
PAW double counting = 9070.67531776 -9052.13596007
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -1164.19570577
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -222.21589963 eV
energy without entropy = -222.15948068 energy(sigma->0) = -222.19709331
exchange ACFDT corr. = -0.77363582 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 83) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3018024E+00 (-0.2453565E+00)
number of electron 86.9999984 magnetization
augmentation part 3.5214985 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5638.11491441
-Hartree energ DENC = -8605.51204653
-exchange EXHF = 206.78888345
-V(xc)+E(xc) XCENC = 210.17769932
PAW double counting = 9077.32107091 -9058.79501983
entropy T*S EENTRO = -0.05579472
eigenvalues EBANDS = -1161.31173362
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -222.51770201 eV
energy without entropy = -222.46190729 energy(sigma->0) = -222.49910377
exchange ACFDT corr. = -0.81172037 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 84) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1012559E+00 (-0.1715506E-02)
number of electron 86.9999984 magnetization
augmentation part 3.5198813 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5638.11491441
-Hartree energ DENC = -8606.58080716
-exchange EXHF = 206.96115262
-V(xc)+E(xc) XCENC = 210.36148077
PAW double counting = 9081.29125827 -9062.77376736
entropy T*S EENTRO = -0.03167259
eigenvalues EBANDS = -1160.69234358
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -222.61895790 eV
energy without entropy = -222.58728531 energy(sigma->0) = -222.60840037
exchange ACFDT corr. = -0.84950735 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 85) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.5000888E-01 ( 0.6211790E-01)
number of electron 86.9999983 magnetization
augmentation part 3.5376971 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5638.11491441
-Hartree energ DENC = -8609.97084982
-exchange EXHF = 206.98741451
-V(xc)+E(xc) XCENC = 210.32698863
PAW double counting = 9077.05412007 -9058.53456200
entropy T*S EENTRO = -0.08247782
eigenvalues EBANDS = -1157.27025107
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -222.56894903 eV
energy without entropy = -222.48647120 energy(sigma->0) = -222.54145642
exchange ACFDT corr. = -0.68574497 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 86) ---------------------------------------