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 2025.01.09 16:13:38
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 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 = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.77 0.32 0.72
NPAR = 4
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 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 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 3 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (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 0.503 0.717 0.191- 43 1.37
2 0.491 0.441 0.434-
3 0.995 0.566 0.151- 25 1.33 32 1.64 22 1.99 24 2.32
4 0.712 0.147 0.030- 30 1.59 27 1.60 9 1.64 28 2.16
5 0.150 0.967 0.945- 20 2.46
6 0.507 0.768 0.654- 21 2.58
7 0.009 0.807 0.712- 8 1.89 12 2.13 21 2.63
8 0.949 0.743 0.551- 7 1.89
9 0.839 0.192 0.145- 34 1.18 4 1.64 30 1.88 14 2.15 16 2.39
10 0.429 0.222 0.165- 26 1.42 27 2.08
11 0.790 0.867 0.439- 12 2.49
12 0.801 0.847 0.890- 7 2.13 11 2.49
13 0.702 0.440 0.844- 44 1.44
14 0.962 0.218 0.809- 16 0.34 9 2.15
15 0.581 0.069 0.651-
16 0.974 0.211 0.758- 14 0.34 9 2.39
17 0.358 0.612 0.826- 40 1.37
18 0.867 0.347 0.964-
19 0.153 0.422 0.221-
20 0.908 0.010 0.725- 5 2.46
21 0.248 0.793 0.370- 6 2.58 7 2.63
22 0.829 0.554 0.427- 25 1.75 3 1.99 24 2.14
23 0.067 0.324 0.517-
24 0.056 0.597 0.545- 22 2.14 3 2.32 25 2.33
25 0.873 0.602 0.202- 42 0.90 3 1.33 32 1.56 22 1.75 24 2.33
26 0.321 0.265 0.094- 10 1.42
27 0.557 0.178 0.895- 4 1.60 10 2.08
28 0.871 0.107 0.303- 30 1.28 4 2.16
29 0.319 0.927 0.556-
30 0.735 0.136 0.317- 28 1.28 4 1.59 9 1.88
31 0.792 0.723 0.112-
32 0.928 0.604 0.924- 25 1.56 3 1.64
33 0.433 0.355 0.454-
34 0.944 0.212 0.275- 9 1.18
35 0.206 0.196 0.637-
36 0.471 0.395 0.193-
37 0.934 0.463 0.298-
38 0.168 0.662 0.264-
39 0.885 0.500 0.112-
40 0.372 0.567 0.965- 17 1.37
41 0.093 0.119 0.994-
42 0.852 0.637 0.193- 25 0.90
43 0.642 0.684 0.205- 1 1.37
44 0.703 0.394 0.687- 13 1.44
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The distance between some ions is very small. Please check the |
| nearest-neighbor list in the OUTCAR file. |
| I HOPE YOU KNOW WHAT YOU ARE DOING! |
| |
-----------------------------------------------------------------------------
LATTYP: Found a simple orthorhombic cell.
ALAT = 5.4186300000
B/A-ratio = 1.4142135558
C/A-ratio = 4.6739120405
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, 5.4186300000)
A2 = ( 7.6631000000, 0.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 25.3262000000, 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 orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 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 orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 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 : 1051.6326
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 5.418630000 0.000000000 0.000000000 0.184548493
length of vectors
7.663100000 25.326200000 5.418630000 0.130495491 0.039484802 0.184548493
position of ions in fractional coordinates (direct lattice)
0.503358050 0.717383290 0.190938140
0.491051130 0.440852540 0.434329510
0.995295480 0.566451570 0.150853330
0.712216520 0.146514970 0.029909230
0.149682670 0.966747490 0.944514400
0.507177740 0.768305000 0.653595280
0.009178480 0.806568110 0.711887200
0.949049910 0.742724200 0.551093200
0.838980390 0.192280880 0.145228000
0.428742490 0.221690940 0.164862830
0.789877490 0.866606420 0.439182940
0.801337730 0.847209880 0.889963150
0.702331650 0.439740100 0.843760010
0.962008160 0.218364990 0.809465720
0.580834190 0.068566390 0.651417140
0.973878130 0.211469640 0.757710530
0.358432540 0.612443010 0.826456070
0.866964800 0.346912540 0.964244050
0.152964940 0.421961250 0.221356240
0.908056270 0.009857640 0.725126330
0.248062630 0.792553250 0.370184110
0.828591560 0.554451820 0.426709270
0.066760200 0.324235020 0.516606690
0.055873680 0.596582780 0.545270110
0.873465330 0.602300630 0.201657840
0.321001690 0.264677630 0.094459070
0.556719460 0.177547580 0.895334610
0.870947060 0.106833420 0.303317020
0.318749060 0.927385540 0.555706160
0.735487950 0.135999550 0.317044430
0.791745710 0.723057500 0.112468290
0.928257500 0.604487640 0.924471930
0.433149910 0.355499790 0.453628760
0.944129380 0.211627680 0.274751910
0.205880860 0.196199260 0.636926280
0.471027830 0.395061520 0.193053600
0.934211750 0.462996510 0.298129860
0.168043240 0.661938940 0.263549710
0.884672890 0.500278850 0.111792310
0.371862360 0.567286460 0.965034990
0.093499320 0.119065970 0.993819700
0.851937780 0.637303930 0.192689420
0.642417960 0.683591570 0.205114340
0.703253130 0.393822610 0.687021570
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
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 1 3
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.065247746 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.039484802 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.061516164 0.000000000 0.000000000 0.333333333
Length of vectors
0.065247746 0.039484802 0.061516164
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.000000 0.333333 2.000000
0.500000 0.000000 0.333333 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.065248 0.000000 0.000000 1.000000
0.000000 0.000000 0.061516 2.000000
0.065248 0.000000 0.061516 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 108
number of dos NEDOS = 301 number of ions NIONS = 44
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 141120
max r-space proj IRMAX = 1528 max aug-charges IRDMAX= 4686
dimension x,y,z NGX = 40 NGY = 126 NGZ = 28
dimension x,y,z NGXF= 80 NGYF= 252 NGZF= 56
support grid NGXF= 80 NGYF= 252 NGZF= 56
ions per type = 25 8 1 9 1
NGX,Y,Z is equivalent to a cutoff of 8.68, 8.27, 8.59 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.54, 17.18 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. 12.50 41.30 8.84*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 200; 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 = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.134E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 16.00 12.01 1.00 19.00
Ionic Valenz
ZVAL = 4.00 6.00 4.00 1.00 7.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.77 0.32 0.72
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 168.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.23E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 23.90 161.29
Fermi-wavevector in a.u.,A,eV,Ry = 0.888294 1.678632 10.735891 0.789066
Thomas-Fermi vector in A = 2.009704
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 24
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1051.63
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 5.418630000 0.000000000 0.000000000 0.184548493
length of vectors
7.663100000 25.326200000 5.418630000 0.130495491 0.039484802 0.184548493
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.167
0.06524775 0.00000000 0.00000000 0.167
0.00000000 0.00000000 0.06151616 0.333
0.06524775 0.00000000 0.06151616 0.333
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.167
0.50000000 0.00000000 0.00000000 0.167
0.00000000 0.00000000 0.33333333 0.333
0.50000000 0.00000000 0.33333333 0.333
position of ions in fractional coordinates (direct lattice)
0.50335805 0.71738329 0.19093814
0.49105113 0.44085254 0.43432951
0.99529548 0.56645157 0.15085333
0.71221652 0.14651497 0.02990923
0.14968267 0.96674749 0.94451440
0.50717774 0.76830500 0.65359528
0.00917848 0.80656811 0.71188720
0.94904991 0.74272420 0.55109320
0.83898039 0.19228088 0.14522800
0.42874249 0.22169094 0.16486283
0.78987749 0.86660642 0.43918294
0.80133773 0.84720988 0.88996315
0.70233165 0.43974010 0.84376001
0.96200816 0.21836499 0.80946572
0.58083419 0.06856639 0.65141714
0.97387813 0.21146964 0.75771053
0.35843254 0.61244301 0.82645607
0.86696480 0.34691254 0.96424405
0.15296494 0.42196125 0.22135624
0.90805627 0.00985764 0.72512633
0.24806263 0.79255325 0.37018411
0.82859156 0.55445182 0.42670927
0.06676020 0.32423502 0.51660669
0.05587368 0.59658278 0.54527011
0.87346533 0.60230063 0.20165784
0.32100169 0.26467763 0.09445907
0.55671946 0.17754758 0.89533461
0.87094706 0.10683342 0.30331702
0.31874906 0.92738554 0.55570616
0.73548795 0.13599955 0.31704443
0.79174571 0.72305750 0.11246829
0.92825750 0.60448764 0.92447193
0.43314991 0.35549979 0.45362876
0.94412938 0.21162768 0.27475191
0.20588086 0.19619926 0.63692628
0.47102783 0.39506152 0.19305360
0.93421175 0.46299651 0.29812986
0.16804324 0.66193894 0.26354971
0.88467289 0.50027885 0.11179231
0.37186236 0.56728646 0.96503499
0.09349932 0.11906597 0.99381970
0.85193778 0.63730393 0.19268942
0.64241796 0.68359157 0.20511434
0.70325313 0.39382261 0.68702157
position of ions in cartesian coordinates (Angst):
3.85728307 18.16859268 1.03462313
3.76297391 11.16511960 2.35347091
7.62704879 14.34606575 0.81741838
5.45778641 3.71066743 0.16206705
1.14703327 24.48404028 5.11797406
3.88655374 19.45824609 3.54159099
0.07033561 20.42730527 3.85745334
7.27266437 18.81038163 2.98617015
6.42919063 4.86974402 0.78693680
3.28549658 5.61458908 0.89333068
6.05291019 21.94784751 2.37976985
6.14073116 21.45660686 4.82238102
5.38203767 11.13694572 4.57202330
7.37196473 5.53035541 4.38619523
4.45099048 1.73652611 3.52978846
7.46292550 5.35572240 4.10575301
2.74670440 15.51085416 4.47825965
6.64363796 8.78597637 5.22488174
1.17218563 10.68667501 1.19944756
6.95852600 0.24965656 3.92919129
1.90092874 20.07236212 2.00589072
6.34957998 14.04215768 2.31217965
0.51159009 8.21164096 2.79930051
0.42816560 15.10917480 2.95461698
6.69345217 15.25398622 1.09270922
2.45986805 6.70327859 0.51183875
4.26619689 4.49660552 4.85148698
6.67415442 2.70568456 1.64356270
2.44260592 23.48715166 3.01116607
5.63611771 3.44435180 1.71794646
6.06722655 18.31229886 0.60942405
7.11333005 15.30937487 5.00937133
3.31927108 9.00345878 2.45804641
7.23495785 5.35972495 1.48877894
1.57768562 4.96898170 3.45126785
3.60953336 10.00540707 1.04608603
7.15895806 11.72594221 1.61545540
1.28773215 16.76439798 1.42807837
6.77933682 12.67016221 0.60576116
2.84961845 14.36721034 5.22916755
0.71649464 3.01548857 5.38514124
6.52848440 16.14048679 1.04411267
4.92291307 17.31277682 1.11143872
5.38909906 9.97403019 3.72271569
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 19131
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 19076
k-point 3 : 0.0000 0.0000 0.3333 plane waves: 19122
k-point 4 : 0.5000 0.0000 0.3333 plane waves: 19062
maximum and minimum number of plane-waves per node : 19131 19062
maximum number of plane-waves: 19131
maximum index in each direction:
IXMAX= 12 IYMAX= 41 IZMAX= 8
IXMIN= -12 IYMIN= -41 IZMIN= -9
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 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 168 to avoid them
WARNING: aliasing errors must be expected set NGZ to 36 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 107436. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4320. kBytes
fftplans : 10406. kBytes
grid : 28949. kBytes
one-center: 135. kBytes
wavefun : 33626. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 17
(NGX = 80 NGY =252 NGZ = 56)
gives a total of 35275 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 168.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1443
Maximum index for augmentation-charges 1114 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.174
Maximum number of real-space cells 3x 1x 5
Maximum number of reciprocal cells 2x 6x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) : 0.1399025E+04 (-0.5756936E+04)
number of electron 168.0000000 magnetization
augmentation part 168.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1408.63599070
-Hartree energ DENC = -4532.57536273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 41.80712668
PAW double counting = 5642.42690935 -5222.73511433
entropy T*S EENTRO = -0.02141168
eigenvalues EBANDS = -148.87507315
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1399.02500721 eV
energy without entropy = 1399.04641889 energy(sigma->0) = 1399.03214444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) :-0.9366950E+03 (-0.8858572E+03)
number of electron 168.0000000 magnetization
augmentation part 168.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1408.63599070
-Hartree energ DENC = -4532.57536273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 41.80712668
PAW double counting = 5642.42690935 -5222.73511433
entropy T*S EENTRO = -0.01557091
eigenvalues EBANDS = -1085.57592824
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 462.32999290 eV
energy without entropy = 462.34556381 energy(sigma->0) = 462.33518320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) :-0.1771154E+03 (-0.1691419E+03)
number of electron 168.0000000 magnetization
augmentation part 168.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1408.63599070
-Hartree energ DENC = -4532.57536273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 41.80712668
PAW double counting = 5642.42690935 -5222.73511433
entropy T*S EENTRO = -0.00525086
eigenvalues EBANDS = -1262.70167367
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 285.21456751 eV
energy without entropy = 285.21981837 energy(sigma->0) = 285.21631780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1272
total energy-change (2. order) :-0.1286130E+02 (-0.1223263E+02)
number of electron 168.0000000 magnetization
augmentation part 168.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1408.63599070
-Hartree energ DENC = -4532.57536273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 41.80712668
PAW double counting = 5642.42690935 -5222.73511433
entropy T*S EENTRO = 0.00461673
eigenvalues EBANDS = -1275.57284346
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 272.35326532 eV
energy without entropy = 272.34864859 energy(sigma->0) = 272.35172641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1168
total energy-change (2. order) :-0.6694006E+00 (-0.6559016E+00)
number of electron 167.9999958 magnetization
augmentation part 1.5628248 magnetization
Broyden mixing:
rms(total) = 0.11571E+03 rms(broyden)= 0.11571E+03
rms(prec ) = 0.11577E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1408.63599070
-Hartree energ DENC = -4532.57536273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 41.80712668
PAW double counting = 5642.42690935 -5222.73511433
entropy T*S EENTRO = 0.01236555
eigenvalues EBANDS = -1276.24999291
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 271.68386469 eV
energy without entropy = 271.67149914 energy(sigma->0) = 271.67974284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1528
total energy-change (2. order) :-0.1366219E+03 (-0.2424822E+03)
number of electron 167.9999950 magnetization
augmentation part -2.7310351 magnetization
Broyden mixing:
rms(total) = 0.42202E+02 rms(broyden)= 0.42201E+02
rms(prec ) = 0.43368E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7339
0.7339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1408.63599070
-Hartree energ DENC = -5044.77421556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 59.85425208
PAW double counting = 1452411.51935318 -1451997.28678022
entropy T*S EENTRO = 0.00119715
eigenvalues EBANDS = -913.24981936
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 135.06192035 eV
energy without entropy = 135.06072320 energy(sigma->0) = 135.06152130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1676
total energy-change (2. order) :-0.7297733E+03 (-0.1289831E+04)
number of electron 167.9999971 magnetization
augmentation part 1.0923415 magnetization
Broyden mixing:
rms(total) = 0.38687E+02 rms(broyden)= 0.38686E+02
rms(prec ) = 0.43631E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4363
0.7650 0.1075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1408.63599070
-Hartree energ DENC = -4468.22218259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 48.70485822
PAW double counting = 789741.41022700 -789325.47100489
entropy T*S EENTRO = -0.00481108
eigenvalues EBANDS = -2210.12637774
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -594.71135801 eV
energy without entropy = -594.70654693 energy(sigma->0) = -594.70975431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1336
total energy-change (2. order) : 0.9525142E+03 (-0.3408685E+03)
number of electron 167.9999958 magnetization
augmentation part 1.5759788 magnetization
Broyden mixing:
rms(total) = 0.39205E+02 rms(broyden)= 0.39204E+02
rms(prec ) = 0.39960E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3113
0.7692 0.0824 0.0824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1408.63599070
-Hartree energ DENC = -4546.03186326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 44.30125803
PAW double counting = 916121.54145245 -915704.70675807
entropy T*S EENTRO = -0.02033958
eigenvalues EBANDS = -1176.27881769
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 357.80286494 eV
energy without entropy = 357.82320453 energy(sigma->0) = 357.80964480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1168
total energy-change (2. order) :-0.6607933E+02 (-0.6833627E+02)
number of electron 167.9999963 magnetization
augmentation part 1.8169101 magnetization
Broyden mixing:
rms(total) = 0.35626E+02 rms(broyden)= 0.35626E+02
rms(prec ) = 0.36075E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3233
0.7833 0.2137 0.1482 0.1482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1408.63599070
-Hartree energ DENC = -4552.14320401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 44.61063006
PAW double counting = 925271.50594054 -924854.72501394
entropy T*S EENTRO = -0.02568505
eigenvalues EBANDS = -1236.49706572
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 291.72353495 eV
energy without entropy = 291.74922000 energy(sigma->0) = 291.73209663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1232
total energy-change (2. order) :-0.2517518E+02 (-0.7400470E+01)
number of electron 167.9999957 magnetization
augmentation part 0.2692069 magnetization
Broyden mixing:
rms(total) = 0.37763E+02 rms(broyden)= 0.37763E+02
rms(prec ) = 0.38438E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2630
0.7837 0.2172 0.1475 0.1475 0.0193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1408.63599070
-Hartree energ DENC = -4613.98838775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 47.79060622
PAW double counting = 913911.70407292 -913495.65358077
entropy T*S EENTRO = 0.02785940
eigenvalues EBANDS = -1202.33014721
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 266.54835589 eV
energy without entropy = 266.52049649 energy(sigma->0) = 266.53906943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) :-0.2423107E+01 (-0.9287056E+00)
number of electron 167.9999956 magnetization
augmentation part 0.0705558 magnetization
Broyden mixing:
rms(total) = 0.37531E+02 rms(broyden)= 0.37531E+02
rms(prec ) = 0.38219E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2773
0.7815 0.1819 0.1887 0.1887 0.2088 0.1143
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1408.63599070
-Hartree energ DENC = -4613.96908337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 47.86311472
PAW double counting = 914882.53882405 -914466.48392092
entropy T*S EENTRO = 0.04651279
eigenvalues EBANDS = -1204.86813106
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 264.12524927 eV
energy without entropy = 264.07873649 energy(sigma->0) = 264.10974501
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1224
total energy-change (2. order) : 0.2745834E+01 (-0.8431148E-01)
number of electron 167.9999956 magnetization
augmentation part 0.1047105 magnetization
Broyden mixing:
rms(total) = 0.37731E+02 rms(broyden)= 0.37731E+02
rms(prec ) = 0.38400E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3575
0.7925 0.4903 0.2966 0.2966 0.2368 0.1949 0.1949
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1408.63599070
-Hartree energ DENC = -4609.78086183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 47.56035629
PAW double counting = 915350.46646979 -914934.38243750
entropy T*S EENTRO = 0.03223376
eigenvalues EBANDS = -1206.02260981
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 266.87108377 eV
energy without entropy = 266.83885001 energy(sigma->0) = 266.86033918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1224
total energy-change (2. order) : 0.1513934E+01 (-0.1094412E+00)
number of electron 167.9999956 magnetization
augmentation part 0.1217916 magnetization
Broyden mixing:
rms(total) = 0.37348E+02 rms(broyden)= 0.37348E+02
rms(prec ) = 0.38020E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3801
0.7965 0.5111 0.5111 0.2733 0.2733 0.2438 0.2160 0.2160
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1408.63599070
-Hartree energ DENC = -4602.56236156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 47.20381211
PAW double counting = 918559.58713506 -918143.45137349
entropy T*S EENTRO = 0.04561659
eigenvalues EBANDS = -1211.43574413
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 268.38501766 eV
energy without entropy = 268.33940106 energy(sigma->0) = 268.36981213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1256
total energy-change (2. order) :-0.2560844E+02 (-0.1206373E+01)
number of electron 167.9999957 magnetization
augmentation part 0.0037322 magnetization
Broyden mixing:
rms(total) = 0.36937E+02 rms(broyden)= 0.36937E+02
rms(prec ) = 0.37713E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4143
0.7781 0.7993 0.4617 0.4617 0.2570 0.2570 0.2386 0.2386 0.2370
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1408.63599070
-Hartree energ DENC = -4646.39792197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 50.03894949
PAW double counting = 901873.86613762 -901458.13561804
entropy T*S EENTRO = -0.00567595
eigenvalues EBANDS = -1195.58722253
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 242.77658169 eV
energy without entropy = 242.78225764 energy(sigma->0) = 242.77847368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1448
total energy-change (2. order) : 0.4121578E+02 (-0.4431553E+01)
number of electron 167.9999960 magnetization
augmentation part 0.7791069 magnetization
Broyden mixing:
rms(total) = 0.33815E+02 rms(broyden)= 0.33814E+02
rms(prec ) = 0.34281E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4192
0.6790 0.6790 0.7960 0.4052 0.4052 0.2496 0.2496 0.2483 0.2483 0.2319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1408.63599070
-Hartree energ DENC = -4556.05419128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 44.47781379
PAW double counting = 949259.12308141 -948842.42170003
entropy T*S EENTRO = -0.04045472
eigenvalues EBANDS = -1240.09011644
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 283.99236579 eV
energy without entropy = 284.03282052 energy(sigma->0) = 284.00585070
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) :-0.7253492E+01 (-0.1961294E+01)
number of electron 167.9999959 magnetization
augmentation part 0.8311380 magnetization
Broyden mixing:
rms(total) = 0.33119E+02 rms(broyden)= 0.33119E+02
rms(prec ) = 0.33618E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5491
1.2711 1.2711 0.7875 0.5452 0.5452 0.2644 0.2644 0.3152 0.3152 0.2551
0.2060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1408.63599070
-Hartree energ DENC = -4585.42442571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 46.40038743
PAW double counting = 929964.71727361 -929548.34707581
entropy T*S EENTRO = -0.00327641
eigenvalues EBANDS = -1219.60194260
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 276.73887359 eV
energy without entropy = 276.74215000 energy(sigma->0) = 276.73996573
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1084
total energy-change (2. order) :-0.9037452E+02 (-0.3250577E+02)
number of electron 167.9999966 magnetization
augmentation part -0.7890970 magnetization
Broyden mixing:
rms(total) = 0.36571E+02 rms(broyden)= 0.36571E+02
rms(prec ) = 0.37510E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5436
1.4015 1.4015 0.7864 0.5774 0.5774 0.2680 0.2680 0.3096 0.3096 0.2549
0.1842 0.1842
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1408.63599070
-Hartree energ DENC = -4850.45766294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 62.74091795
PAW double counting = 805476.15620444 -805062.44290865
entropy T*S EENTRO = 0.02298793
eigenvalues EBANDS = -1058.65311356
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 186.36435824 eV
energy without entropy = 186.34137031 energy(sigma->0) = 186.35669559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.1733892E+02 (-0.4779777E+01)
number of electron 167.9999965 magnetization
augmentation part -1.0193298 magnetization
Broyden mixing:
rms(total) = 0.37549E+02 rms(broyden)= 0.37549E+02
rms(prec ) = 0.38482E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5400
1.5333 1.5333 0.7878 0.5972 0.5972 0.2703 0.2703 0.3076 0.3076 0.2586
0.2045 0.1761 0.1761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1408.63599070
-Hartree energ DENC = -4871.60086216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 64.39541587
PAW double counting = 793280.69954998 -792867.28415837
entropy T*S EENTRO = 0.04394303
eigenvalues EBANDS = -1056.22638467
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 169.02543676 eV
energy without entropy = 168.98149372 energy(sigma->0) = 169.01078908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1208
total energy-change (2. order) :-0.3879613E+02 (-0.9461347E+00)
number of electron 167.9999965 magnetization
augmentation part -1.0000918 magnetization
Broyden mixing:
rms(total) = 0.38293E+02 rms(broyden)= 0.38293E+02
rms(prec ) = 0.39342E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5795
1.7011 1.7011 0.7866 0.6040 0.6040 0.4106 0.4106 0.2620 0.2620 0.3241
0.3241 0.2553 0.2553 0.2123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1408.63599070
-Hartree energ DENC = -4926.06655574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 68.15479225
PAW double counting = 775796.50055969 -775383.78970594
entropy T*S EENTRO = -0.04567519
eigenvalues EBANDS = -1043.52204552
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 130.22930262 eV
energy without entropy = 130.27497781 energy(sigma->0) = 130.24452769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.1100184E+03 (-0.4284444E+01)
number of electron 167.9999967 magnetization
augmentation part -0.8276281 magnetization
Broyden mixing:
rms(total) = 0.38611E+02 rms(broyden)= 0.38611E+02
rms(prec ) = 0.39843E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6051
1.8233 1.8233 0.6961 0.6961 0.7705 0.5279 0.5279 0.2628 0.2628 0.3321
0.3321 0.2786 0.2102 0.2668 0.2668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1408.63599070
-Hartree energ DENC = -5089.50542605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 78.77605905
PAW double counting = 758360.08738014 -757949.71048762
entropy T*S EENTRO = 0.01833876
eigenvalues EBANDS = -998.45292909
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 20.21086825 eV
energy without entropy = 20.19252949 energy(sigma->0) = 20.20475533
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) :-0.7305553E+02 (-0.2780928E+01)
number of electron 167.9999965 magnetization
augmentation part -0.8146802 magnetization
Broyden mixing:
rms(total) = 0.38966E+02 rms(broyden)= 0.38966E+02
rms(prec ) = 0.40307E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6458
1.8481 1.8481 1.0099 1.0099 0.7868 0.5892 0.5892 0.4016 0.4016 0.2616
0.2616 0.2940 0.2940 0.2121 0.2622 0.2622
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1408.63599070
-Hartree energ DENC = -5164.87835695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 84.76389978
PAW double counting = 752155.83328653 -751747.47080917
entropy T*S EENTRO = -0.01575716
eigenvalues EBANDS = -1000.07486156
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -52.84466546 eV
energy without entropy = -52.82890830 energy(sigma->0) = -52.83941307
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.9773748E+03 (-0.4862117E+02)
number of electron 167.9999957 magnetization
augmentation part -0.2690610 magnetization
Broyden mixing:
rms(total) = 0.43918E+02 rms(broyden)= 0.43918E+02
rms(prec ) = 0.46297E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6272
1.7611 1.7611 1.1197 1.1197 0.7925 0.6140 0.6140 0.3996 0.3996 0.2613
0.2613 0.3023 0.3023 0.2513 0.2513 0.2117 0.2395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1408.63599070
-Hartree energ DENC = -6119.73618285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 151.15990951
PAW double counting = 797515.67414385 -797129.46314211
entropy T*S EENTRO = 0.04503808
eigenvalues EBANDS = -1066.89711881
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1030.21941925 eV
energy without entropy = -1030.26445734 energy(sigma->0) = -1030.23443195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.3529583E+03 (-0.1671543E+02)
number of electron 167.9999965 magnetization
augmentation part -0.2785409 magnetization
Broyden mixing:
rms(total) = 0.46273E+02 rms(broyden)= 0.46273E+02
rms(prec ) = 0.48832E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5937
1.7456 1.7456 1.1365 1.1365 0.7948 0.6142 0.6142 0.3960 0.3960 0.2613
0.2613 0.3028 0.3028 0.2455 0.2455 0.2104 0.2295 0.0478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1408.63599070
-Hartree energ DENC = -6438.32496197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 171.97561032
PAW double counting = 844864.32678862 -844484.16739878
entropy T*S EENTRO = -0.01175659
eigenvalues EBANDS = -1115.97392378
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1383.17770911 eV
energy without entropy = -1383.16595252 energy(sigma->0) = -1383.17379024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1376
total energy-change (2. order) : 0.9614456E+01 (-0.1993435E+01)
number of electron 167.9999965 magnetization
augmentation part -0.3454022 magnetization
Broyden mixing:
rms(total) = 0.44427E+02 rms(broyden)= 0.44427E+02
rms(prec ) = 0.47093E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5903
1.7963 1.7963 1.0794 1.0794 0.7767 0.6174 0.6174 0.3132 0.4340 0.4340
0.2616 0.2616 0.3011 0.3011 0.2913 0.2913 0.2129 0.2311 0.1187
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1408.63599070
-Hartree energ DENC = -6430.23413992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 171.61834200
PAW double counting = 841486.10644613 -841105.76372431
entropy T*S EENTRO = -0.00602870
eigenvalues EBANDS = -1114.28208109
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1373.56325283 eV
energy without entropy = -1373.55722413 energy(sigma->0) = -1373.56124326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1136
total energy-change (2. order) : 0.4351373E+03 (-0.3003278E+01)
number of electron 167.9999969 magnetization
augmentation part -0.4663940 magnetization
Broyden mixing:
rms(total) = 0.41298E+02 rms(broyden)= 0.41298E+02
rms(prec ) = 0.43560E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5707
1.8008 1.8008 1.0206 1.0206 0.7755 0.6052 0.6052 0.3089 0.3089 0.4398
0.4398 0.2617 0.2617 0.2964 0.2964 0.2991 0.2991 0.2132 0.2297 0.1313
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1408.63599070
-Hartree energ DENC = -6084.38661356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 146.53633569
PAW double counting = 801696.76525346 -801310.29861745
entropy T*S EENTRO = -0.00261968
eigenvalues EBANDS = -1006.03764874
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -938.42597721 eV
energy without entropy = -938.42335753 energy(sigma->0) = -938.42510398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1136
total energy-change (2. order) : 0.3262591E+01 (-0.8096653E+00)
number of electron 167.9999967 magnetization
augmentation part -0.5974909 magnetization
Broyden mixing:
rms(total) = 0.40459E+02 rms(broyden)= 0.40459E+02
rms(prec ) = 0.42723E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5646
1.7976 1.7976 1.0017 1.0017 0.7738 0.6089 0.6089 0.4657 0.4657 0.4440
0.4440 0.2617 0.2617 0.2971 0.2971 0.2912 0.2912 0.2131 0.2241 0.1578
0.1513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1408.63599070
-Hartree energ DENC = -6077.50837584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 146.41595949
PAW double counting = 798036.81540588 -797648.78043736
entropy T*S EENTRO = -0.02443391
eigenvalues EBANDS = -1011.07943776
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -935.16338642 eV
energy without entropy = -935.13895251 energy(sigma->0) = -935.15524178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) : 0.1340301E+02 (-0.7977935E-01)
number of electron 167.9999967 magnetization
augmentation part -0.6178367 magnetization
Broyden mixing:
rms(total) = 0.40286E+02 rms(broyden)= 0.40286E+02
rms(prec ) = 0.42519E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5776
1.7888 1.7888 1.0768 1.0768 0.5933 0.7813 0.6016 0.6016 0.4625 0.4625
0.4489 0.4489 0.2618 0.2618 0.2858 0.2858 0.3105 0.3105 0.2669 0.2129
0.2445 0.1340
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1408.63599070
-Hartree energ DENC = -6068.76520974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 145.82624218
PAW double counting = 796737.71130646 -796349.75029627
entropy T*S EENTRO = -0.00426883
eigenvalues EBANDS = -1005.77608347
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -921.76037660 eV
energy without entropy = -921.75610777 energy(sigma->0) = -921.75895365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.8466341E+01 (-0.7989587E+02)
number of electron 167.9999967 magnetization
augmentation part -0.5707626 magnetization
Broyden mixing:
rms(total) = 0.40344E+02 rms(broyden)= 0.40344E+02
rms(prec ) = 0.42625E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6063
1.8582 1.8582 1.2007 1.2007 0.9246 0.7635 0.6085 0.6085 0.5825 0.5825
0.4628 0.4628 0.2618 0.2618 0.3308 0.3308 0.2737 0.2737 0.2127 0.2429
0.2557 0.2557 0.1327
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1408.63599070
-Hartree energ DENC = -6078.16407804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 146.54280105
PAW double counting = 799145.08499206 -798757.45928225
entropy T*S EENTRO = -0.02084043
eigenvalues EBANDS = -1005.20824353
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -930.22671808 eV
energy without entropy = -930.20587765 energy(sigma->0) = -930.21977127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 940
total energy-change (2. order) : 0.1652378E+03 (-0.4099477E+01)
number of electron 167.9999968 magnetization
augmentation part -0.7577196 magnetization
Broyden mixing:
rms(total) = 0.39841E+02 rms(broyden)= 0.39841E+02
rms(prec ) = 0.41843E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6488
1.9840 1.9840 1.2110 1.3514 1.3514 0.7127 0.7127 0.7685 0.6111 0.6111
0.4981 0.4981 0.2618 0.2618 0.3538 0.3538 0.3448 0.2854 0.2854 0.2128
0.2797 0.2526 0.2526 0.1329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1408.63599070
-Hartree energ DENC = -5970.75207462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 140.17794931
PAW double counting = 789469.88827507 -789084.08740485
entropy T*S EENTRO = 0.02352196
eigenvalues EBANDS = -939.23708177
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -764.98888183 eV
energy without entropy = -765.01240379 energy(sigma->0) = -764.99672248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) :-0.3844741E+01 (-0.1137251E+02)
number of electron 167.9999976 magnetization
augmentation part -0.9658651 magnetization
Broyden mixing:
rms(total) = 0.41389E+02 rms(broyden)= 0.41389E+02
rms(prec ) = 0.43040E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6512
1.9751 1.9751 1.3272 1.4026 1.4026 0.7589 0.7589 0.7538 0.6413 0.6413
0.4660 0.4660 0.3979 0.3979 0.2618 0.2618 0.3527 0.3527 0.2823 0.2823
0.2128 0.2658 0.2658 0.2451 0.1329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1408.63599070
-Hartree energ DENC = -6124.27559416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 156.16001237
PAW double counting = 777118.46286392 -776743.83196358
entropy T*S EENTRO = 0.01558988
eigenvalues EBANDS = -794.36246436
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -768.83362286 eV
energy without entropy = -768.84921274 energy(sigma->0) = -768.83881949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) :-0.1531064E+03 (-0.6735650E+01)
number of electron 167.9999981 magnetization
augmentation part -1.0179159 magnetization
Broyden mixing:
rms(total) = 0.44056E+02 rms(broyden)= 0.44056E+02
rms(prec ) = 0.45752E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6362
1.9867 1.9867 1.3779 1.4084 1.4084 0.7682 0.7682 0.7488 0.6307 0.6307
0.4504 0.4504 0.3971 0.3971 0.2618 0.2618 0.2687 0.2687 0.3063 0.3063
0.3089 0.3089 0.2128 0.2467 0.2467 0.1329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1408.63599070
-Hartree energ DENC = -6313.10421693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 174.86246251
PAW double counting = 752723.71135252 -752356.64197733
entropy T*S EENTRO = 0.02573690
eigenvalues EBANDS = -769.79128688
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -921.93999614 eV
energy without entropy = -921.96573304 energy(sigma->0) = -921.94857511
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1128
total energy-change (2. order) :-0.7694185E+00 (-0.9042027E+00)
number of electron 167.9999981 magnetization
augmentation part -1.0295822 magnetization
Broyden mixing:
rms(total) = 0.44279E+02 rms(broyden)= 0.44279E+02
rms(prec ) = 0.45963E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6174
2.0089 2.0089 1.3927 1.3796 1.3796 0.7748 0.7748 0.7389 0.6401 0.6401
0.4178 0.4178 0.4427 0.4427 0.2618 0.2618 0.3239 0.3239 0.2760 0.2760
0.3359 0.2976 0.2128 0.2494 0.2494 0.1329 0.0098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1408.63599070
-Hartree energ DENC = -6313.09282892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 174.88362725
PAW double counting = 752486.36085822 -752119.29696127
entropy T*S EENTRO = 0.02369958
eigenvalues EBANDS = -770.58574257
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -922.70941464 eV
energy without entropy = -922.73311422 energy(sigma->0) = -922.71731450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1256
total energy-change (2. order) : 0.8819929E+02 (-0.4572427E+00)
number of electron 167.9999982 magnetization
augmentation part -1.0934396 magnetization
Broyden mixing:
rms(total) = 0.43993E+02 rms(broyden)= 0.43993E+02
rms(prec ) = 0.45560E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6003
1.9829 1.9829 1.3985 1.3600 1.3600 0.7815 0.7815 0.7427 0.6364 0.6364
0.4149 0.4149 0.4643 0.4643 0.2618 0.2618 0.3437 0.3244 0.3244 0.2770
0.2770 0.2764 0.2764 0.2129 0.2440 0.0462 0.1335 0.1279
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1408.63599070
-Hartree energ DENC = -6245.85536358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 170.10785796
PAW double counting = 733698.05954491 -733328.91082420
entropy T*S EENTRO = -0.00682890
eigenvalues EBANDS = -746.90244673
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -834.51012747 eV
energy without entropy = -834.50329857 energy(sigma->0) = -834.50785117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1064
total energy-change (2. order) :-0.4280862E+02 (-0.8899837E+00)
number of electron 167.9999982 magnetization
augmentation part -1.0697279 magnetization
Broyden mixing:
rms(total) = 0.45330E+02 rms(broyden)= 0.45330E+02
rms(prec ) = 0.46998E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6029
1.9834 1.9834 1.3514 1.4042 1.4042 0.7803 0.7803 0.7411 0.6612 0.6612
0.3411 0.4549 0.4549 0.4742 0.4742 0.2618 0.2618 0.3774 0.3412 0.3412
0.2805 0.2805 0.2780 0.2780 0.2397 0.2130 0.0633 0.1860 0.1329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1408.63599070
-Hartree energ DENC = -6295.39670847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.80202840
PAW double counting = 723697.88845229 -723328.36590751
entropy T*S EENTRO = 0.00129871
eigenvalues EBANDS = -744.24584791
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -877.31875142 eV
energy without entropy = -877.32005013 energy(sigma->0) = -877.31918432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) :-0.9493817E+01 (-0.1099114E+00)
number of electron 167.9999981 magnetization
augmentation part -1.0694366 magnetization
Broyden mixing:
rms(total) = 0.44527E+02 rms(broyden)= 0.44527E+02
rms(prec ) = 0.46219E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5893
1.9840 1.9840 1.3390 1.4078 1.4078 0.7828 0.7828 0.7418 0.6622 0.6622
0.4313 0.4582 0.4582 0.4764 0.4764 0.2618 0.2618 0.3721 0.3400 0.3400
0.2806 0.2806 0.2771 0.2771 0.2407 0.2129 0.0621 0.1658 0.1328 0.1188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1408.63599070
-Hartree energ DENC = -6288.09739882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 172.29477545
PAW double counting = 743195.75287175 -742826.68407233
entropy T*S EENTRO = 0.01004579
eigenvalues EBANDS = -759.08672380
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -886.81256889 eV
energy without entropy = -886.82261469 energy(sigma->0) = -886.81591749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 1120
total energy-change (2. order) :-0.8561876E+00 (-0.4456272E-01)
number of electron 167.9999981 magnetization
augmentation part -1.0649966 magnetization
Broyden mixing:
rms(total) = 0.44095E+02 rms(broyden)= 0.44095E+02
rms(prec ) = 0.45794E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6270
1.9059 1.9059 1.4734 1.4734 1.1757 1.1757 0.8505 0.8505 0.6671 0.6671
0.7451 0.5612 0.5612 0.4843 0.4843 0.4315 0.4315 0.2618 0.2618 0.3962
0.3514 0.3514 0.2810 0.2810 0.2804 0.2804 0.0617 0.2370 0.2134 0.2036
0.1329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1408.63599070
-Hartree energ DENC = -6284.50874026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 171.68194786
PAW double counting = 751226.57838531 -750857.59410822
entropy T*S EENTRO = 0.01402751
eigenvalues EBANDS = -762.83820176
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -887.66875647 eV
energy without entropy = -887.68278398 energy(sigma->0) = -887.67343231
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 1136
total energy-change (2. order) :-0.1201098E+03 (-0.1278445E+01)
number of electron 167.9999979 magnetization
augmentation part -0.9940407 magnetization
Broyden mixing:
rms(total) = 0.41713E+02 rms(broyden)= 0.41713E+02
rms(prec ) = 0.43666E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6450
1.8614 1.8614 1.5743 1.5743 1.3640 1.3640 0.9205 0.9205 0.7070 0.7070
0.7411 0.5954 0.5954 0.4851 0.4851 0.4762 0.4762 0.2618 0.2618 0.3703
0.3703 0.3478 0.3478 0.2814 0.2814 0.2794 0.2794 0.2366 0.2135 0.2049
0.0617 0.1329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1408.63599070
-Hartree energ DENC = -6343.83790419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 171.41324048
PAW double counting = 840196.21549167 -839826.97481935
entropy T*S EENTRO = 0.02474784
eigenvalues EBANDS = -823.61727936
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1007.77858984 eV
energy without entropy = -1007.80333767 energy(sigma->0) = -1007.78683911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 1128
total energy-change (2. order) :-0.1364326E+03 (-0.1186149E+01)
number of electron 167.9999978 magnetization
augmentation part -0.9157390 magnetization
Broyden mixing:
rms(total) = 0.37702E+02 rms(broyden)= 0.37702E+02
rms(prec ) = 0.39845E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7058
2.0407 2.0407 1.7420 1.7420 1.6321 1.6321 1.1112 1.1112 0.7458 0.7458
0.6909 0.6909 0.7176 0.5021 0.5021 0.5592 0.5592 0.4395 0.4395 0.4404
0.2618 0.2618 0.3557 0.3557 0.2813 0.2813 0.2798 0.2798 0.0617 0.2368
0.2135 0.2045 0.1329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1408.63599070
-Hartree energ DENC = -6416.22584528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 171.27500789
PAW double counting = 995501.55048070 -995135.05398073
entropy T*S EENTRO = 0.00881298
eigenvalues EBANDS = -884.76358222
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1144.21117359 eV
energy without entropy = -1144.21998657 energy(sigma->0) = -1144.21411125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 1376
total energy-change (2. order) :-0.1056275E+04 (-0.2417345E+02)
number of electron 167.9999980 magnetization
augmentation part 0.4676438 magnetization
Broyden mixing:
rms(total) = 0.26477E+02 rms(broyden)= 0.26477E+02
rms(prec ) = 0.29914E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6942
1.9500 1.9500 1.7188 1.7188 1.6451 1.6451 1.2101 1.2101 0.7499 0.7499
0.7375 0.7375 0.6821 0.5551 0.5551 0.5046 0.5046 0.4452 0.4452 0.2618
0.2618 0.4103 0.3549 0.3549 0.2813 0.2813 0.0617 0.2803 0.2803 0.2706
0.2367 0.2135 0.2045 0.1329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1408.63599070
-Hartree energ DENC = -7118.43539610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 189.58186677
PAW double counting = 1929826.60254825 -1929473.24330380
entropy T*S EENTRO = 0.01017947
eigenvalues EBANDS = -1243.99976309
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2200.48593544 eV
energy without entropy = -2200.49611491 energy(sigma->0) = -2200.48932860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) :-0.1244298E+06 (-0.1206037E+06)
number of electron 167.9999960 magnetization
augmentation part 0.2177741 magnetization
Broyden mixing:
rms(total) = 0.59608E+02 rms(broyden)= 0.59547E+02
rms(prec ) = 0.60904E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6743
1.9408 1.9408 1.7165 1.7165 1.6437 1.6437 1.2170 1.2170 0.7501 0.7501
0.7408 0.7408 0.6799 0.5544 0.5544 0.5046 0.5046 0.4459 0.4459 0.2618
0.2618 0.4115 0.3548 0.3548 0.2813 0.2813 0.2802 0.2802 0.2738 0.2367
0.2135 0.2045 0.0617 0.1329 0.0014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1408.63599070
-Hartree energ DENC = -7361.10055486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 196.83357448
PAW double counting = 2165234.43803491 -2164886.45973534
entropy T*S EENTRO = -0.01744332
eigenvalues EBANDS = -125433.01983939
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -126630.32803044 eV
energy without entropy = -126630.31058712 energy(sigma->0) = -126630.32221600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 1332
total energy-change (2. order) : 0.1243009E+06 (-0.1248818E+04)
number of electron 167.9999974 magnetization
augmentation part 0.8656743 magnetization
Broyden mixing:
rms(total) = 0.32137E+02 rms(broyden)= 0.32065E+02
rms(prec ) = 0.34909E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6591
1.9875 1.9875 1.6443 1.6443 1.7198 1.7198 1.2063 1.2063 0.7493 0.7493
0.7332 0.7332 0.6866 0.5044 0.5044 0.5488 0.5488 0.4457 0.4457 0.2618
0.2618 0.3988 0.3543 0.3543 0.2813 0.2813 0.3064 0.2799 0.2799 0.2368
0.2135 0.2045 0.1329 0.0524 0.0617 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1408.63599070
-Hartree energ DENC = -7362.59754584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 201.74583201
PAW double counting = 2159216.74285402 -2158867.44560324
entropy T*S EENTRO = -0.00974987
eigenvalues EBANDS = -1136.81969913
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2329.38597898 eV
energy without entropy = -2329.37622912 energy(sigma->0) = -2329.38272903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) :-0.1435347E+03 (-0.1280584E+03)
number of electron 167.9999986 magnetization
augmentation part 0.6387178 magnetization
Broyden mixing:
rms(total) = 0.28899E+02 rms(broyden)= 0.28896E+02
rms(prec ) = 0.32137E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6416
1.9922 1.9922 1.7201 1.7201 1.6438 1.6438 1.2026 1.2026 0.7492 0.7492
0.7320 0.7320 0.6877 0.5044 0.5044 0.5491 0.5491 0.4457 0.4457 0.2618
0.2618 0.3986 0.3543 0.3543 0.2813 0.2813 0.3090 0.2799 0.2799 0.2368
0.2135 0.2045 0.1329 0.0617 0.0544 0.0007 0.0059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1408.63599070
-Hartree energ DENC = -7339.26605052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 196.53943804
PAW double counting = 2144298.15617695 -2143948.49291478
entropy T*S EENTRO = 0.00483889
eigenvalues EBANDS = -1298.86007301
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2472.92065135 eV
energy without entropy = -2472.92549024 energy(sigma->0) = -2472.92226432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) :-0.4496228E+03 (-0.3699613E+03)
number of electron 167.9999985 magnetization
augmentation part 0.9801995 magnetization
Broyden mixing:
rms(total) = 0.39975E+02 rms(broyden)= 0.39964E+02
rms(prec ) = 0.42253E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6252
1.9916 1.9916 1.7194 1.7194 1.6436 1.6436 1.2045 1.2045 0.7493 0.7493
0.7321 0.7321 0.6880 0.5044 0.5044 0.5484 0.5484 0.4453 0.4453 0.2618
0.2618 0.3981 0.3543 0.3543 0.2813 0.2813 0.3074 0.2799 0.2799 0.2368
0.2135 0.2045 0.1329 0.0536 0.0617 0.0151 0.0151 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1408.63599070
-Hartree energ DENC = -7352.80580343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 196.12486285
PAW double counting = 2162009.18314601 -2161659.58140748
entropy T*S EENTRO = 0.01758323
eigenvalues EBANDS = -1734.47978953
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2922.54347528 eV
energy without entropy = -2922.56105852 energy(sigma->0) = -2922.54933636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 1332
total energy-change (2. order) : 0.3830025E+03 (-0.7584248E+02)
number of electron 167.9999986 magnetization
augmentation part 0.8069407 magnetization
Broyden mixing:
rms(total) = 0.33578E+02 rms(broyden)= 0.33577E+02
rms(prec ) = 0.36374E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6125
2.0022 2.0022 1.7197 1.7197 1.6463 1.6463 1.2053 1.2053 0.7493 0.7493
0.7311 0.7311 0.6893 0.5044 0.5044 0.5480 0.5480 0.4450 0.4450 0.2618
0.2618 0.4011 0.3543 0.3543 0.2813 0.2813 0.2800 0.2800 0.2959 0.2368
0.2135 0.2045 0.1329 0.0570 0.0570 0.0617 0.0476 0.0007 0.0310
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1408.63599070
-Hartree energ DENC = -7325.74147080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 195.79961161
PAW double counting = 2123163.94092837 -2122813.74295956
entropy T*S EENTRO = -0.00546843
eigenvalues EBANDS = -1378.78955026
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2539.54097601 eV
energy without entropy = -2539.53550758 energy(sigma->0) = -2539.53915320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) : 0.3477953E+02 (-0.1801733E+03)
number of electron 167.9999984 magnetization
augmentation part 0.7876756 magnetization
Broyden mixing:
rms(total) = 0.26680E+02 rms(broyden)= 0.26672E+02
rms(prec ) = 0.30274E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6035
1.9820 1.9820 1.7079 1.7079 1.6497 1.6497 1.2406 1.2406 0.7524 0.7524
0.7349 0.7349 0.6905 0.5054 0.5054 0.5367 0.5367 0.4394 0.4394 0.4019
0.3545 0.3545 0.2618 0.2618 0.2813 0.2813 0.2800 0.2800 0.2370 0.2131
0.2058 0.2107 0.1750 0.1750 0.1329 0.0617 0.0453 0.0693 0.0693 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1408.63599070
-Hartree energ DENC = -7301.60506043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 192.68306249
PAW double counting = 2169646.40981550 -2169294.51374908
entropy T*S EENTRO = 0.02016631
eigenvalues EBANDS = -1366.75361828
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2504.76145042 eV
energy without entropy = -2504.78161673 energy(sigma->0) = -2504.76817252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) :-0.1762796E+05 (-0.1749227E+05)
number of electron 168.0000043 magnetization
augmentation part 0.9757568 magnetization
Broyden mixing:
rms(total) = 0.28554E+02 rms(broyden)= 0.28483E+02
rms(prec ) = 0.31113E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5890
1.9879 1.9879 1.7087 1.7087 1.6499 1.6499 1.2373 1.2373 0.7524 0.7524
0.7343 0.7343 0.6900 0.5054 0.5054 0.5369 0.5369 0.4391 0.4391 0.4019
0.3546 0.3546 0.2618 0.2618 0.2813 0.2813 0.2800 0.2800 0.2370 0.2133
0.2056 0.2056 0.1730 0.1730 0.1329 0.0617 0.0453 0.0710 0.0710 0.0080
0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1408.63599070
-Hartree energ DENC = -7247.90366383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.73609026
PAW double counting = 2248149.26209013 -2247793.78170211
entropy T*S EENTRO = -0.02980968
eigenvalues EBANDS = -19045.00374389
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -20132.72280604 eV
energy without entropy = -20132.69299636 energy(sigma->0) = -20132.71286948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 1420
total energy-change (2. order) : 0.1765904E+05 (-0.4029109E+04)
number of electron 167.9999972 magnetization
augmentation part 1.0086740 magnetization
Broyden mixing:
rms(total) = 0.26583E+02 rms(broyden)= 0.26535E+02
rms(prec ) = 0.30047E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5908
1.8988 1.8988 1.6413 1.6413 1.6517 1.6517 1.2779 1.2779 0.7653 0.7653
0.7268 0.7268 0.7127 0.5049 0.5049 0.5023 0.5023 0.5418 0.5418 0.4356
0.4356 0.2618 0.2618 0.3896 0.3548 0.3548 0.2813 0.2813 0.3386 0.2798
0.2798 0.2368 0.2135 0.2045 0.1329 0.0617 0.0453 0.0780 0.0780 0.0686
0.0023 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1408.63599070
-Hartree energ DENC = -7248.69019330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 189.97585830
PAW double counting = 2248681.44526255 -2248325.79245135
entropy T*S EENTRO = 0.02735317
eigenvalues EBANDS = -1389.64505478
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2473.68129235 eV
energy without entropy = -2473.70864552 energy(sigma->0) = -2473.69041008
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 1444
total energy-change (2. order) : 0.3372472E+03 (-0.2464505E+02)
number of electron 167.9999979 magnetization
augmentation part 0.4984156 magnetization
Broyden mixing:
rms(total) = 0.25747E+02 rms(broyden)= 0.25745E+02
rms(prec ) = 0.29310E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6052
1.9647 1.9647 1.6346 1.6346 1.5976 1.5976 1.3998 1.3998 0.8683 0.8683
0.7253 0.7253 0.6848 0.6848 0.6971 0.5016 0.5016 0.5421 0.5421 0.4458
0.4458 0.4106 0.2618 0.2618 0.3510 0.3510 0.3576 0.3576 0.2814 0.2814
0.2798 0.2798 0.2368 0.2135 0.2045 0.1329 0.0617 0.0453 0.0791 0.0791
0.0698 0.0023 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1408.63599070
-Hartree energ DENC = -7018.70151026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 179.01461653
PAW double counting = 1950135.98279301 -1949774.69025994
entropy T*S EENTRO = -0.02183220
eigenvalues EBANDS = -1277.01580686
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2136.43406665 eV
energy without entropy = -2136.41223446 energy(sigma->0) = -2136.42678925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 1268
total energy-change (2. order) : 0.4587623E+03 (-0.2756699E+02)
number of electron 167.9999978 magnetization
augmentation part -0.6834649 magnetization
Broyden mixing:
rms(total) = 0.25282E+02 rms(broyden)= 0.25282E+02
rms(prec ) = 0.28874E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6117
1.9785 1.9785 1.6308 1.6308 1.6257 1.6257 1.4649 1.4649 0.9558 0.9558
0.7316 0.7316 0.7124 0.7124 0.6143 0.5477 0.5477 0.5055 0.5055 0.4853
0.4853 0.4204 0.4204 0.2618 0.2618 0.3536 0.3536 0.3514 0.3514 0.2814
0.2814 0.2798 0.2798 0.2368 0.2135 0.2045 0.1329 0.0617 0.0453 0.0791
0.0791 0.0697 0.0023 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1408.63599070
-Hartree energ DENC = -6682.21654027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 162.93270981
PAW double counting = 1723861.06916310 -1723485.82422928
entropy T*S EENTRO = -0.01823052
eigenvalues EBANDS = -1152.61257733
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1677.67177142 eV
energy without entropy = -1677.65354090 energy(sigma->0) = -1677.66569458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 1288
total energy-change (2. order) : 0.4485463E+02 (-0.6347246E+01)
number of electron 167.9999977 magnetization
augmentation part -0.8728844 magnetization
Broyden mixing:
rms(total) = 0.24685E+02 rms(broyden)= 0.24685E+02
rms(prec ) = 0.28248E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6011
2.4038 2.0026 2.0026 1.4605 1.4605 1.7393 1.0126 1.0126 0.7611 0.7611
0.5951 0.5951 0.5950 0.5950 0.5386 0.5386 0.5161 0.5161 0.4518 0.4328
0.4328 0.3843 0.3843 0.3782 0.3782 0.0631 0.0329 0.0906 0.0906 0.0023
0.0007 0.0598 0.0847 0.3159 0.2456 0.2456 0.1811 0.2427 0.2195 0.2195
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1408.63599070
-Hartree energ DENC = -6651.26453676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 159.68728067
PAW double counting = 1756160.53982042 -1755779.91546493
entropy T*S EENTRO = -0.02449713
eigenvalues EBANDS = -1140.83767292
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1632.81713758 eV
energy without entropy = -1632.79264045 energy(sigma->0) = -1632.80897187
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 1256
total energy-change (2. order) :-0.2775591E+04 (-0.6463023E+02)
number of electron 167.9999986 magnetization
augmentation part -0.2200595 magnetization
Broyden mixing:
rms(total) = 0.50289E+02 rms(broyden)= 0.50289E+02
rms(prec ) = 0.52226E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5890
2.4323 1.6979 1.6979 1.4998 1.4998 1.7345 0.9048 0.9048 0.6480 0.6480
0.7973 0.7973 0.5903 0.5903 0.5829 0.5829 0.5198 0.5198 0.5746 0.4527
0.4329 0.4329 0.3823 0.3823 0.3882 0.3882 0.0624 0.0336 0.0876 0.0876
0.0023 0.0007 0.0775 0.0775 0.2824 0.2824 0.1787 0.1787 0.2412 0.2412
0.2343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1408.63599070
-Hartree energ DENC = -8630.14006431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 216.60128626
PAW double counting = 5678626.59689881 -5678271.27859187
entropy T*S EENTRO = -0.01180208
eigenvalues EBANDS = -1969.17331449
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4408.40765460 eV
energy without entropy = -4408.39585252 energy(sigma->0) = -4408.40372058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.9801742E+04 (-0.7704086E+04)
number of electron 167.9999974 magnetization
augmentation part 1.6151386 magnetization
Broyden mixing:
rms(total) = 0.41336E+02 rms(broyden)= 0.41327E+02
rms(prec ) = 0.43791E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5773
2.4374 1.7062 1.7062 1.7441 1.4888 1.4888 0.9075 0.9075 0.6739 0.6739
0.8007 0.8007 0.5952 0.5952 0.5804 0.5804 0.5143 0.5143 0.5782 0.4518
0.4331 0.4331 0.3830 0.3830 0.3880 0.3880 0.2834 0.2834 0.0609 0.2430
0.2430 0.2342 0.1768 0.1768 0.0333 0.0870 0.0870 0.0803 0.0803 0.0210
0.0023 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1408.63599070
-Hartree energ DENC = -8275.59042948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 204.75744626
PAW double counting = 4937194.99715749 -4936735.10225125
entropy T*S EENTRO = 0.00356110
eigenvalues EBANDS = -12218.21355196
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -14210.15013478 eV
energy without entropy = -14210.15369587 energy(sigma->0) = -14210.15132181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) : 0.1017714E+05 (-0.1910925E+04)
number of electron 167.9999968 magnetization
augmentation part -0.6107058 magnetization
Broyden mixing:
rms(total) = 0.40775E+02 rms(broyden)= 0.40769E+02
rms(prec ) = 0.43315E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5657
2.4437 1.6724 1.6724 1.5310 1.5310 1.7425 0.8954 0.8954 0.8214 0.8214
0.6654 0.6654 0.6004 0.6004 0.5765 0.5765 0.5223 0.5223 0.5633 0.4550
0.4417 0.4417 0.3775 0.3775 0.3883 0.3883 0.2889 0.2889 0.2313 0.2313
0.2222 0.1812 0.1812 0.0609 0.0942 0.0942 0.0339 0.0751 0.0751 0.0368
0.0368 0.0023 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1408.63599070
-Hartree energ DENC = -8263.78732091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 205.44931639
PAW double counting = 4918275.17912049 -4917872.34133383
entropy T*S EENTRO = -0.00593703
eigenvalues EBANDS = -1996.50377627
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4033.01199809 eV
energy without entropy = -4033.00606106 energy(sigma->0) = -4033.01001908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) :-0.3731360E+02 (-0.6944963E+02)
number of electron 167.9999982 magnetization
augmentation part -0.4914388 magnetization
Broyden mixing:
rms(total) = 0.39835E+02 rms(broyden)= 0.39835E+02
rms(prec ) = 0.42472E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5580
2.4506 1.7672 1.6713 1.6713 1.5320 1.5320 0.9090 0.9090 0.8182 0.8182
0.6639 0.6639 0.5991 0.5991 0.5727 0.5727 0.5232 0.5232 0.5083 0.4570
0.4570 0.4319 0.3902 0.3902 0.3767 0.3767 0.1000 0.2920 0.2920 0.0608
0.2351 0.2351 0.2037 0.2037 0.1724 0.1724 0.0341 0.0888 0.0888 0.0787
0.0787 0.0278 0.0023 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1408.63599070
-Hartree energ DENC = -8188.41774794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 202.09849608
PAW double counting = 4824957.10054311 -4824502.27498489
entropy T*S EENTRO = -0.01162145
eigenvalues EBANDS = -2157.81822090
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4070.32560291 eV
energy without entropy = -4070.31398146 energy(sigma->0) = -4070.32172909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.3920594E+03 (-0.2510885E+03)
number of electron 167.9999991 magnetization
augmentation part 1.1805786 magnetization
Broyden mixing:
rms(total) = 0.41097E+02 rms(broyden)= 0.41095E+02
rms(prec ) = 0.43625E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5721
2.5681 2.2892 2.1187 2.1187 1.2812 1.2812 0.9039 0.9039 0.6205 0.6205
0.6544 0.6544 0.5458 0.5458 0.3944 0.3944 0.4734 0.4734 0.4193 0.4193
0.4172 0.4172 0.3364 0.3364 0.2178 0.2178 0.2142 0.2142 0.2041 0.1231
0.1231 0.0859 0.0859 0.0605 0.0419 0.0232 0.0567 0.0234 0.0007 0.0023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1408.63599070
-Hartree energ DENC = -8228.64079359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 203.35380979
PAW double counting = 4873396.69224323 -4873008.76979614
entropy T*S EENTRO = 0.02327928
eigenvalues EBANDS = -2444.04171610
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4462.38504047 eV
energy without entropy = -4462.40831975 energy(sigma->0) = -4462.39280023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 1236
total energy-change (2. order) : 0.4278184E+04 (-0.1991692E+03)
number of electron 167.9999961 magnetization
augmentation part -0.1688091 magnetization
Broyden mixing:
rms(total) = 0.54931E+02 rms(broyden)= 0.54930E+02
rms(prec ) = 0.55609E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5701
2.5340 2.3408 2.0575 2.0575 1.3193 1.3193 0.9056 0.9056 0.7455 0.7455
0.5999 0.5999 0.5454 0.5454 0.4687 0.4687 0.4766 0.4766 0.4418 0.4418
0.3388 0.3388 0.3550 0.3550 0.3020 0.2165 0.2165 0.2281 0.2099 0.2099
0.0817 0.0817 0.1347 0.1192 0.0524 0.0435 0.0253 0.0422 0.0258 0.0007
0.0023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1408.63599070
-Hartree energ DENC = -5205.44399199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 112.50584289
PAW double counting = 568044.01385088 -567615.24926345
entropy T*S EENTRO = -0.01881733
eigenvalues EBANDS = -1139.00617683
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.20062277 eV
energy without entropy = -184.18180544 energy(sigma->0) = -184.19435033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 1396
total energy-change (2. order) :-0.9180045E+02 (-0.7709618E+02)
number of electron 167.9999948 magnetization
augmentation part 0.1604106 magnetization
Broyden mixing:
rms(total) = 0.53830E+02 rms(broyden)= 0.53830E+02
rms(prec ) = 0.54362E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5762
2.5397 2.2780 2.0886 2.0886 1.3222 1.3222 0.9091 0.9091 0.8830 0.8830
0.5776 0.5776 0.5869 0.5869 0.5005 0.5005 0.3577 0.3577 0.4725 0.4725
0.4183 0.4183 0.3997 0.3997 0.3335 0.3335 0.2193 0.2193 0.2154 0.2154
0.1923 0.0889 0.0889 0.1255 0.1255 0.0542 0.0415 0.0245 0.0435 0.0259
0.0007 0.0023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1408.63599070
-Hartree energ DENC = -5105.06509634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.12921788
PAW double counting = 770714.19717098 -770282.09886170
entropy T*S EENTRO = 0.00732558
eigenvalues EBANDS = -1325.16876724
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -276.00107776 eV
energy without entropy = -276.00840334 energy(sigma->0) = -276.00351962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) : 0.5829125E+02 (-0.3780246E+03)
number of electron 167.9999978 magnetization
augmentation part 0.0658316 magnetization
Broyden mixing:
rms(total) = 0.39833E+02 rms(broyden)= 0.39832E+02
rms(prec ) = 0.40721E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5853
2.5384 2.2880 2.1944 2.1944 1.3807 1.3807 1.0179 1.0179 0.8935 0.8935
0.5843 0.5843 0.6008 0.6008 0.4858 0.4858 0.5008 0.5008 0.4644 0.4644
0.3014 0.3014 0.3983 0.3983 0.3127 0.3127 0.3173 0.3173 0.2276 0.2276
0.2046 0.1144 0.1144 0.1493 0.0943 0.0943 0.0551 0.0418 0.0672 0.0218
0.0203 0.0007 0.0023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1408.63599070
-Hartree energ DENC = -5051.04131810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.69846949
PAW double counting = 1052577.53224995 -1052151.09658638
entropy T*S EENTRO = 0.01111261
eigenvalues EBANDS = -1301.81169154
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -217.70983090 eV
energy without entropy = -217.72094350 energy(sigma->0) = -217.71353510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 1456
total energy-change (2. order) :-0.2313239E+03 (-0.1845625E+03)
number of electron 167.9999912 magnetization
augmentation part -1.3097000 magnetization
Broyden mixing:
rms(total) = 0.15675E+04 rms(broyden)= 0.15675E+04
rms(prec ) = 0.15675E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5717
2.5384 2.2860 2.1890 2.1890 1.3827 1.3827 1.0169 1.0169 0.8939 0.8939
0.5846 0.5846 0.6007 0.6007 0.4863 0.4863 0.5025 0.5025 0.4628 0.4628
0.3001 0.3001 0.3993 0.3993 0.3123 0.3123 0.3171 0.3171 0.2273 0.2273
0.2050 0.1143 0.1143 0.1512 0.0931 0.0931 0.0552 0.0418 0.0676 0.0222
0.0201 0.0023 0.0002 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1408.63599070
-Hartree energ DENC = -4972.52553278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 87.28098578
PAW double counting = 1151252.01232511 -1150826.28376115
entropy T*S EENTRO = -0.00014206
eigenvalues EBANDS = -1608.51557753
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -449.03376956 eV
energy without entropy = -449.03362750 energy(sigma->0) = -449.03372221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 1284
total energy-change (2. order) : 0.2771550E+02 (-0.3179789E+02)
number of electron 168.0000001 magnetization
augmentation part -0.8147320 magnetization
Broyden mixing:
rms(total) = 0.15147E+04 rms(broyden)= 0.15147E+04
rms(prec ) = 0.15147E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5701
2.5534 2.3473 2.1547 2.1547 1.4857 1.3382 1.3382 0.8448 0.8448 0.6843
0.6843 0.6323 0.5231 0.5231 0.4984 0.4984 0.3018 0.3018 0.3687 0.3687
0.2977 0.2977 0.2683 0.2683 0.2586 0.2205 0.1494 0.1494 0.1032 0.1032
0.0606 0.0406 0.0517 0.0517 0.0173 0.0133 0.0022 0.0008 0.0008 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1408.63599070
-Hartree energ DENC = -4978.11607395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.15924065
PAW double counting = 1158310.07200803 -1157884.06830698
entropy T*S EENTRO = 0.03459064
eigenvalues EBANDS = -1577.39766303
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -421.31827157 eV
energy without entropy = -421.35286222 energy(sigma->0) = -421.32980179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 61) ---------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) : 0.5541944E+03 (-0.5129019E+03)
number of electron 168.0000009 magnetization
augmentation part -0.0535285 magnetization
Broyden mixing:
rms(total) = 0.16576E+02 rms(broyden)= 0.16560E+02
rms(prec ) = 0.17948E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5584
2.4431 2.3686 2.2463 2.2463 1.2319 1.2319 0.8670 0.8670 0.8051 0.8051
0.6877 0.6877 0.6339 0.5763 0.5763 0.4233 0.4233 0.3598 0.3598 0.3734
0.3677 0.3677 0.2676 0.2676 0.2328 0.2328 0.2210 0.1408 0.1408 0.1017
0.1017 0.0600 0.0395 0.0521 0.0521 0.0180 0.0132 0.0022 0.0011 0.0011
0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1408.63599070
-Hartree energ DENC = -4554.22494494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 59.22188660
PAW double counting = 1149031.23220591 -1148606.06403736
entropy T*S EENTRO = -0.01306165
eigenvalues EBANDS = -1416.27382954
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 132.87615209 eV
energy without entropy = 132.88921374 energy(sigma->0) = 132.88050597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 62) ---------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) : 0.9450680E+02 (-0.1864722E+03)
number of electron 168.0000856 magnetization
augmentation part 1.3949465 magnetization
Broyden mixing:
rms(total) = 0.31971E+02 rms(broyden)= 0.31971E+02
rms(prec ) = 0.32340E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5644
2.4393 2.3697 2.2510 2.2510 1.2291 1.2291 0.9070 0.9070 0.9510 0.7856
0.7856 0.7051 0.7051 0.5003 0.5003 0.5493 0.5017 0.5017 0.3090 0.3090
0.3340 0.3340 0.3222 0.2860 0.2860 0.2436 0.2436 0.2206 0.1493 0.1493
0.1055 0.1055 0.0587 0.0396 0.0520 0.0520 0.0180 0.0117 0.0022 0.0010
0.0010 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1408.63599070
-Hartree energ DENC = -4383.16789593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 44.43220391
PAW double counting = 956868.06466541 -956447.05473203
entropy T*S EENTRO = -0.00496659
eigenvalues EBANDS = -1473.88425795
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 227.38294989 eV
energy without entropy = 227.38791648 energy(sigma->0) = 227.38460542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 63) ---------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) : 0.3280905E+02 (-0.4959476E+02)
number of electron 167.9999786 magnetization
augmentation part 1.4750808 magnetization
Broyden mixing:
rms(total) = 0.40196E+02 rms(broyden)= 0.40195E+02
rms(prec ) = 0.40277E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5569
2.6178 2.5025 2.1807 2.0287 1.0330 1.0330 1.0729 1.0729 1.0762 0.7751
0.7751 0.7109 0.7109 0.4985 0.4985 0.5478 0.5248 0.5248 0.3316 0.3316
0.4012 0.3387 0.3387 0.2412 0.2412 0.2761 0.2761 0.2212 0.1488 0.1488
0.0882 0.0882 0.0534 0.0445 0.0445 0.0538 0.0538 0.0210 0.0157 0.0013
0.0013 0.0022 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1408.63599070
-Hartree energ DENC = -4505.97275938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 47.62448115
PAW double counting = 959692.18226848 -959271.56198352
entropy T*S EENTRO = -0.01928107
eigenvalues EBANDS = -1321.05866192
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 260.19199681 eV
energy without entropy = 260.21127788 energy(sigma->0) = 260.19842384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 64) ---------------------------------------
eigenvalue-minimisations : 1232
total energy-change (2. order) :-0.8695613E+03 (-0.7629653E+03)
number of electron 167.9997841 magnetization
augmentation part -0.8455672 magnetization
Broyden mixing:
rms(total) = 0.57230E+02 rms(broyden)= 0.57182E+02
rms(prec ) = 0.57369E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5458
2.6209 2.5024 2.1734 2.0583 1.0400 1.0400 1.0638 1.0638 1.0782 0.7755
0.7755 0.7118 0.7118 0.4992 0.4992 0.5487 0.5275 0.5275 0.4005 0.3315
0.3315 0.3375 0.3375 0.2769 0.2769 0.2411 0.2411 0.2209 0.1519 0.1519
0.0846 0.0846 0.0483 0.0483 0.0557 0.0557 0.0504 0.0357 0.0198 0.0088
0.0009 0.0009 0.0022 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1408.63599070
-Hartree energ DENC = -4642.19988212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 54.34490264
PAW double counting = 1268319.96967939 -1267900.35664184
entropy T*S EENTRO = -0.03436162
eigenvalues EBANDS = -2060.09096344
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -609.36933393 eV
energy without entropy = -609.33497231 energy(sigma->0) = -609.35788005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 65) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) : 0.7598139E+03 (-0.3449036E+03)
number of electron 168.0000650 magnetization
augmentation part 0.1667598 magnetization
Broyden mixing:
rms(total) = 0.31801E+02 rms(broyden)= 0.31746E+02
rms(prec ) = 0.32054E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5361
2.3995 2.3995 2.1482 1.7730 1.3365 1.0102 1.0102 0.7176 0.7176 0.6520
0.6520 0.7116 0.7116 0.6082 0.4621 0.4621 0.4268 0.4268 0.3925 0.3925
0.2977 0.2977 0.1825 0.1825 0.2175 0.2175 0.2057 0.0994 0.0994 0.0473
0.0473 0.0531 0.0531 0.0202 0.0060 0.0020 0.0013 0.0007 0.0011 0.0011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1408.63599070
-Hartree energ DENC = -4643.24523583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 57.12554373
PAW double counting = 1267982.84307123 -1267563.19816606
entropy T*S EENTRO = -0.05046124
eigenvalues EBANDS = -1302.02811811
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 150.44456678 eV
energy without entropy = 150.49502803 energy(sigma->0) = 150.46138720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 66) ---------------------------------------
eigenvalue-minimisations : 1224
total energy-change (2. order) :-0.1073335E+03 (-0.1242128E+02)
number of electron 167.9998749 magnetization
augmentation part 0.5278228 magnetization
Broyden mixing:
rms(total) = 0.27853E+02 rms(broyden)= 0.27850E+02
rms(prec ) = 0.28271E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5329
2.3846 2.3846 2.0445 2.0445 1.3843 1.0353 1.0353 0.7229 0.7229 0.7064
0.7064 0.6255 0.6255 0.6008 0.4718 0.4718 0.2309 0.2309 0.4129 0.4129
0.3731 0.3731 0.3126 0.3126 0.2502 0.2502 0.2019 0.0887 0.0887 0.1127
0.0657 0.0481 0.0371 0.0415 0.0276 0.0064 0.0020 0.0013 0.0011 0.0011
0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1408.63599070
-Hartree energ DENC = -4703.93032264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.88444302
PAW double counting = 1511158.98559984 -1510741.77374956
entropy T*S EENTRO = -0.04010059
eigenvalues EBANDS = -1342.01271152
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 43.11109162 eV
energy without entropy = 43.15119221 energy(sigma->0) = 43.12445849
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 67) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) : 0.4303297E+02 (-0.2707766E+01)
number of electron 167.9999525 magnetization
augmentation part 0.6266078 magnetization
Broyden mixing:
rms(total) = 0.24372E+02 rms(broyden)= 0.24372E+02
rms(prec ) = 0.24810E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5433
2.3827 2.3827 2.0573 2.0005 1.4474 1.0785 1.0785 0.7176 0.7176 0.7441
0.7441 0.6298 0.6298 0.5533 0.5533 0.4748 0.4748 0.4573 0.4381 0.4381
0.3661 0.3661 0.3440 0.3440 0.1667 0.1667 0.2254 0.2254 0.2078 0.0756
0.0756 0.0669 0.0669 0.0488 0.0426 0.0190 0.0057 0.0020 0.0013 0.0010
0.0010 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1408.63599070
-Hartree energ DENC = -4681.44467772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 51.32728773
PAW double counting = 1503434.58695622 -1503017.18808348
entropy T*S EENTRO = 0.02370569
eigenvalues EBANDS = -1320.15905750
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 86.14406401 eV
energy without entropy = 86.12035833 energy(sigma->0) = 86.13616212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 68) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) : 0.4477635E+02 (-0.1528095E+01)
number of electron 168.0000155 magnetization
augmentation part 0.5625943 magnetization
Broyden mixing:
rms(total) = 0.25691E+02 rms(broyden)= 0.25691E+02
rms(prec ) = 0.26073E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5590
2.3773 2.3773 2.0789 1.9952 1.5747 1.0699 1.0699 1.0260 1.0260 0.7181
0.7181 0.6891 0.6142 0.6142 0.5518 0.5518 0.4911 0.4911 0.4625 0.4625
0.4222 0.3562 0.3562 0.3042 0.3042 0.1428 0.1428 0.2255 0.2255 0.2066
0.0805 0.0773 0.0545 0.0545 0.0480 0.0480 0.0188 0.0052 0.0022 0.0012
0.0012 0.0012 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1408.63599070
-Hartree energ DENC = -4659.44257052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 51.55723187
PAW double counting = 1447756.06918648 -1447338.79598642
entropy T*S EENTRO = 0.03877762
eigenvalues EBANDS = -1297.50415981
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 130.92041230 eV
energy without entropy = 130.88163468 energy(sigma->0) = 130.90748642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 69) ---------------------------------------
eigenvalue-minimisations : 1120
total energy-change (2. order) : 0.2059403E+02 (-0.6952038E+00)
number of electron 167.9999958 magnetization
augmentation part 0.4910485 magnetization
Broyden mixing:
rms(total) = 0.25642E+02 rms(broyden)= 0.25642E+02
rms(prec ) = 0.26003E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5628
2.3599 2.3599 2.0509 2.0509 1.7766 1.1270 1.1270 1.0665 1.0665 0.7169
0.7169 0.6113 0.6113 0.5730 0.5730 0.5845 0.4905 0.4905 0.4689 0.4689
0.4323 0.3325 0.3325 0.1820 0.1820 0.3032 0.3032 0.3387 0.2297 0.2297
0.2061 0.0796 0.0796 0.0599 0.0599 0.0487 0.0408 0.0197 0.0052 0.0012
0.0013 0.0013 0.0007 0.0022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1408.63599070
-Hartree energ DENC = -4647.29798310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 51.15968170
PAW double counting = 1470492.10816568 -1470074.80564065
entropy T*S EENTRO = -0.00529490
eigenvalues EBANDS = -1288.64241781
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 151.51444400 eV
energy without entropy = 151.51973890 energy(sigma->0) = 151.51620896
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 70) ---------------------------------------
eigenvalue-minimisations : 1272
total energy-change (2. order) : 0.2257068E+02 (-0.3254501E+00)
number of electron 168.0000028 magnetization
augmentation part 0.5161985 magnetization
Broyden mixing:
rms(total) = 0.24163E+02 rms(broyden)= 0.24163E+02
rms(prec ) = 0.24530E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5612
2.3277 2.3277 1.9683 1.9683 1.7683 1.1369 1.0975 1.0975 0.6527 0.6527
0.6505 0.6505 0.4313 0.4313 0.5071 0.5071 0.5574 0.5574 0.5145 0.3775
0.3775 0.3672 0.2924 0.2924 0.2282 0.1519 0.1519 0.0981 0.0981 0.0470
0.0655 0.0439 0.0240 0.0174 0.0055 0.0016 0.0012 0.0010 0.0010 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1408.63599070
-Hartree energ DENC = -4636.29382222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 50.45896053
PAW double counting = 1489727.09711422 -1489310.03219328
entropy T*S EENTRO = 0.00679035
eigenvalues EBANDS = -1276.14965804
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 174.08512462 eV
energy without entropy = 174.07833427 energy(sigma->0) = 174.08286117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 71) ---------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) : 0.6002761E+02 (-0.7608727E+01)
number of electron 168.0000103 magnetization
augmentation part 0.1430406 magnetization
Broyden mixing:
rms(total) = 0.18518E+02 rms(broyden)= 0.18518E+02
rms(prec ) = 0.18823E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5800
2.3403 2.3403 2.0516 1.9355 1.7794 1.0579 1.0579 1.0117 1.0117 0.5800
0.5800 0.7036 0.7036 0.6288 0.6013 0.6013 0.5062 0.5062 0.4515 0.4515
0.5101 0.4829 0.3702 0.2978 0.2573 0.2573 0.1609 0.1609 0.0859 0.0859
0.0426 0.0592 0.0530 0.0272 0.0191 0.0054 0.0017 0.0012 0.0011 0.0011
0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1408.63599070
-Hartree energ DENC = -4689.96410071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 50.79237563
PAW double counting = 1582251.08859819 -1581834.77852770
entropy T*S EENTRO = -0.03474767
eigenvalues EBANDS = -1161.98879926
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 234.11273155 eV
energy without entropy = 234.14747923 energy(sigma->0) = 234.12431411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 72) ---------------------------------------
eigenvalue-minimisations : 1184
total energy-change (2. order) : 0.3844861E+02 (-0.5119860E+01)
number of electron 168.0000177 magnetization
augmentation part 0.0861601 magnetization
Broyden mixing:
rms(total) = 0.16939E+02 rms(broyden)= 0.16939E+02
rms(prec ) = 0.17282E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5899
2.3759 2.3759 2.0715 1.8322 1.8487 1.1346 1.1346 1.0387 1.0387 0.8263
0.6120 0.6120 0.6799 0.6799 0.5128 0.5128 0.6090 0.6090 0.4436 0.4436
0.5092 0.4725 0.4725 0.3960 0.2877 0.2592 0.2592 0.1766 0.1605 0.0881
0.0881 0.0426 0.0591 0.0530 0.0271 0.0191 0.0057 0.0017 0.0012 0.0012
0.0012 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1408.63599070
-Hartree energ DENC = -4672.21388840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 49.38928011
PAW double counting = 1588446.05078523 -1588029.32597371
entropy T*S EENTRO = 0.03941056
eigenvalues EBANDS = -1140.37620516
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 272.56134170 eV
energy without entropy = 272.52193114 energy(sigma->0) = 272.54820485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 73) ---------------------------------------
eigenvalue-minimisations : 1488
total energy-change (2. order) : 0.3138186E+02 (-0.1120486E+02)
number of electron 167.9997878 magnetization
augmentation part 0.9675720 magnetization
Broyden mixing:
rms(total) = 0.10961E+02 rms(broyden)= 0.10961E+02
rms(prec ) = 0.11126E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5828
2.4228 2.2425 2.0795 1.8278 1.8565 1.1392 1.1392 1.0594 1.0594 0.6000
0.6000 0.7865 0.6633 0.6633 0.5711 0.5711 0.5956 0.5956 0.4720 0.4720
0.5170 0.4709 0.4183 0.4183 0.2895 0.2895 0.2818 0.2411 0.2411 0.0818
0.0818 0.1002 0.0592 0.0529 0.0419 0.0283 0.0192 0.0062 0.0017 0.0012
0.0012 0.0012 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1408.63599070
-Hartree energ DENC = -4668.04552445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 49.17967568
PAW double counting = 1536235.47686542 -1535817.76892554
entropy T*S EENTRO = -0.01263612
eigenvalues EBANDS = -1113.88418548
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 303.94320259 eV
energy without entropy = 303.95583871 energy(sigma->0) = 303.94741463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 74) ---------------------------------------
eigenvalue-minimisations : 1432
total energy-change (2. order) :-0.1839177E+02 (-0.1144358E+02)
number of electron 168.0042832 magnetization
augmentation part -0.0034386 magnetization
Broyden mixing:
rms(total) = 0.12103E+02 rms(broyden)= 0.12103E+02
rms(prec ) = 0.12453E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5936
2.4194 2.2834 2.0563 2.0563 1.7686 1.2095 1.2095 1.1058 1.1058 0.5587
0.5587 0.6763 0.6763 0.6188 0.6188 0.6500 0.6500 0.6251 0.5656 0.4826
0.4826 0.4930 0.4930 0.4340 0.4340 0.3932 0.2741 0.2741 0.2699 0.1704
0.1276 0.0836 0.0836 0.0418 0.0574 0.0537 0.0278 0.0198 0.0055 0.0017
0.0012 0.0011 0.0011 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1408.63599070
-Hartree energ DENC = -4724.29779254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 51.52623317
PAW double counting = 1615294.47546900 -1614877.85238624
entropy T*S EENTRO = -0.00251879
eigenvalues EBANDS = -1077.29550182
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 285.55143585 eV
energy without entropy = 285.55395464 energy(sigma->0) = 285.55227545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 75) ---------------------------------------
eigenvalue-minimisations : 1264
total energy-change (2. order) : 0.1635675E+02 (-0.2797085E+01)
number of electron 168.0032488 magnetization
augmentation part 0.0089896 magnetization
Broyden mixing:
rms(total) = 0.13362E+02 rms(broyden)= 0.13362E+02
rms(prec ) = 0.13540E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6055
2.4157 2.2344 2.2344 2.1562 1.6596 1.2316 1.2316 1.0961 1.0961 0.8135
0.8135 0.5797 0.5797 0.5053 0.5053 0.5908 0.5908 0.5167 0.4501 0.4501
0.3996 0.3291 0.3291 0.2413 0.2413 0.3150 0.1899 0.1076 0.0752 0.0752
0.0469 0.0469 0.0235 0.0235 0.0204 0.0018 0.0006 0.0006 0.0017 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1408.63599070
-Hartree energ DENC = -4729.36077071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 51.92309547
PAW double counting = 1585101.53098334 -1584684.44528885
entropy T*S EENTRO = 0.01285637
eigenvalues EBANDS = -1056.75061818
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 301.90819050 eV
energy without entropy = 301.89533413 energy(sigma->0) = 301.90390505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 76) ---------------------------------------
eigenvalue-minimisations : 1240
total energy-change (2. order) : 0.8904700E+01 (-0.1504936E+01)
number of electron 168.0016283 magnetization
augmentation part 0.5675205 magnetization
Broyden mixing:
rms(total) = 0.91025E+01 rms(broyden)= 0.91023E+01
rms(prec ) = 0.92456E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6161
2.5064 2.2240 2.2240 1.8585 1.8439 1.3397 1.3397 1.1603 1.1603 0.8586
0.8586 0.5807 0.5807 0.5975 0.5975 0.5414 0.5414 0.4911 0.4911 0.5129
0.4231 0.4231 0.3535 0.3535 0.2340 0.2340 0.2984 0.1905 0.1081 0.0760
0.0760 0.0607 0.0280 0.0261 0.0414 0.0189 0.0017 0.0006 0.0006 0.0017
0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1408.63599070
-Hartree energ DENC = -4748.23403927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.49875634
PAW double counting = 1696636.59554337 -1696219.83378499
entropy T*S EENTRO = -0.01819613
eigenvalues EBANDS = -1029.19332156
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 310.81289082 eV
energy without entropy = 310.83108696 energy(sigma->0) = 310.81895620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 77) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) :-0.1427616E+00 (-0.1479039E+01)
number of electron 167.9998620 magnetization
augmentation part 0.7347576 magnetization
Broyden mixing:
rms(total) = 0.73366E+01 rms(broyden)= 0.73364E+01
rms(prec ) = 0.74802E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6252
2.5579 2.2206 2.2206 1.9254 1.9254 1.3429 1.3429 1.2216 1.2216 0.9245
0.9245 0.7105 0.7105 0.6560 0.6560 0.5598 0.5598 0.4271 0.4271 0.5065
0.3958 0.3958 0.3452 0.3452 0.2405 0.2405 0.3433 0.2989 0.1886 0.0756
0.0756 0.1021 0.0605 0.0270 0.0373 0.0184 0.0226 0.0019 0.0001 0.0017
0.0009 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1408.63599070
-Hartree energ DENC = -4773.29802989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.95335060
PAW double counting = 1739136.24558265 -1738719.45835688
entropy T*S EENTRO = -0.00997939
eigenvalues EBANDS = -1005.76037093
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 310.67012923 eV
energy without entropy = 310.68010861 energy(sigma->0) = 310.67345569
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 78) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) :-0.9796101E+00 (-0.5332299E+00)
number of electron 167.9997785 magnetization
augmentation part 0.5464535 magnetization
Broyden mixing:
rms(total) = 0.58989E+01 rms(broyden)= 0.58987E+01
rms(prec ) = 0.61179E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6181
2.5267 2.2156 2.2156 1.9323 1.9323 1.3558 1.3558 1.2252 1.2252 0.9557
0.9557 0.7075 0.7075 0.6488 0.6488 0.5718 0.5718 0.4579 0.4579 0.4916
0.3609 0.3609 0.3691 0.3691 0.2126 0.2126 0.3257 0.3257 0.3089 0.2003
0.0765 0.0765 0.0701 0.0247 0.0404 0.0380 0.0246 0.0144 0.0029 0.0018
0.0008 0.0008 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1408.63599070
-Hartree energ DENC = -4794.86805582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 55.25110873
PAW double counting = 1777462.95087791 -1777046.11166492
entropy T*S EENTRO = -0.04186248
eigenvalues EBANDS = -986.48781737
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 309.69051913 eV
energy without entropy = 309.73238161 energy(sigma->0) = 309.70447329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 79) ---------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) :-0.1016387E+01 (-0.8719883E+00)
number of electron 168.0001033 magnetization
augmentation part 0.8148050 magnetization
Broyden mixing:
rms(total) = 0.68009E+01 rms(broyden)= 0.68008E+01
rms(prec ) = 0.69553E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6378
2.5487 2.1962 2.1962 2.1897 1.9535 1.4151 1.4151 1.3415 1.3415 0.8631
0.8631 0.9358 0.9358 0.5937 0.5937 0.5766 0.5766 0.5358 0.5358 0.4433
0.4433 0.4854 0.4231 0.4231 0.3379 0.3379 0.2079 0.2079 0.2962 0.2378
0.2000 0.0734 0.0734 0.1044 0.0584 0.0254 0.0380 0.0226 0.0115 0.0024
0.0004 0.0016 0.0016 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1408.63599070
-Hartree energ DENC = -4785.13766847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 55.07754357
PAW double counting = 1806439.01101530 -1806022.08338082
entropy T*S EENTRO = -0.01246733
eigenvalues EBANDS = -997.17884359
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 308.67413172 eV
energy without entropy = 308.68659906 energy(sigma->0) = 308.67828750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 80) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.6199976E+01 (-0.1358295E+03)
number of electron 167.9997384 magnetization
augmentation part 0.7188764 magnetization
Broyden mixing:
rms(total) = 0.62968E+01 rms(broyden)= 0.62968E+01
rms(prec ) = 0.64973E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6251
2.6018 2.3082 2.1900 1.7746 1.7746 1.4637 1.2998 1.2998 1.0950 1.0950
0.8063 0.8063 0.6296 0.6296 0.5616 0.5616 0.5612 0.4879 0.4879 0.3688
0.3688 0.2825 0.2825 0.3234 0.2816 0.1502 0.0767 0.0767 0.1197 0.0901
0.0603 0.0384 0.0200 0.0101 0.0101 0.0029 0.0029 0.0007 0.0009 0.0009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1408.63599070
-Hartree energ DENC = -4789.31158045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 55.56836691
PAW double counting = 1834115.03105026 -1833697.95432426
entropy T*S EENTRO = -0.00869476
eigenvalues EBANDS = -987.44864276
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 314.87410803 eV
energy without entropy = 314.88280279 energy(sigma->0) = 314.87700628
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 81) ---------------------------------------
eigenvalue-minimisations : 1128
total energy-change (2. order) :-0.2904231E+02 (-0.1422196E+02)
number of electron 168.0009191 magnetization
augmentation part -0.1082756 magnetization
Broyden mixing:
rms(total) = 0.87505E+01 rms(broyden)= 0.87500E+01
rms(prec ) = 0.91209E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6336
2.5580 2.3097 2.1944 1.8123 1.8123 1.5081 1.4026 1.4026 1.0736 1.0736
0.8645 0.8645 0.7241 0.7241 0.6743 0.4942 0.4942 0.5135 0.5135 0.3470
0.3470 0.3787 0.3787 0.3215 0.2825 0.2020 0.2020 0.0715 0.0715 0.0969
0.0969 0.0722 0.0306 0.0202 0.0202 0.0170 0.0014 0.0014 0.0014 0.0008
0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1408.63599070
-Hartree energ DENC = -4817.83291593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 56.60777720
PAW double counting = 1893158.84124877 -1892742.40327202
entropy T*S EENTRO = -0.00539074
eigenvalues EBANDS = -988.37358696
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 285.83179340 eV
energy without entropy = 285.83718414 energy(sigma->0) = 285.83359031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 82) ---------------------------------------
eigenvalue-minimisations : 996
total energy-change (2. order) : 0.2161899E+01 (-0.1912836E+01)
number of electron 168.0004649 magnetization
augmentation part -0.0982600 magnetization
Broyden mixing:
rms(total) = 0.97379E+01 rms(broyden)= 0.97379E+01
rms(prec ) = 0.10113E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6470
2.5429 2.2948 2.2361 1.8906 1.8906 1.5842 1.5842 1.3774 1.0464 1.0464
0.8627 0.8627 0.7812 0.7812 0.8483 0.5496 0.5496 0.4885 0.4885 0.3684
0.3684 0.3995 0.3995 0.3731 0.3216 0.2836 0.2269 0.2269 0.0708 0.0708
0.0920 0.0920 0.0921 0.0284 0.0149 0.0149 0.0170 0.0016 0.0016 0.0012
0.0012 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1408.63599070
-Hartree energ DENC = -4803.62669093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 56.36541511
PAW double counting = 1933120.97405999 -1932704.17034839
entropy T*S EENTRO = 0.01669253
eigenvalues EBANDS = -1000.56336879
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 287.99369259 eV
energy without entropy = 287.97700006 energy(sigma->0) = 287.98812842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 83) ---------------------------------------
eigenvalue-minimisations : 1064
total energy-change (2. order) : 0.1617551E+02 (-0.2617087E+01)
number of electron 168.0009636 magnetization
augmentation part 0.1169488 magnetization
Broyden mixing:
rms(total) = 0.92736E+01 rms(broyden)= 0.92735E+01
rms(prec ) = 0.95729E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6468
2.5109 2.3026 2.2517 1.9950 1.8104 1.6118 1.6118 1.3989 0.9399 0.9399
1.0692 1.0692 0.7389 0.7389 0.8097 0.6141 0.6141 0.4982 0.4982 0.4525
0.4525 0.2793 0.2793 0.2609 0.2609 0.3430 0.3430 0.3080 0.3080 0.0842
0.0842 0.1023 0.0960 0.0300 0.0456 0.0182 0.0182 0.0154 0.0013 0.0013
0.0006 0.0013 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1408.63599070
-Hartree energ DENC = -4800.55374733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 56.50030148
PAW double counting = 1954760.32530447 -1954343.36430209
entropy T*S EENTRO = 0.02076925
eigenvalues EBANDS = -987.75705157
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 304.16920728 eV
energy without entropy = 304.14843803 energy(sigma->0) = 304.16228420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 84) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) :-0.4276678E+01 (-0.1358539E+01)
number of electron 167.9999848 magnetization
augmentation part 0.1425792 magnetization
Broyden mixing:
rms(total) = 0.89087E+01 rms(broyden)= 0.89087E+01
rms(prec ) = 0.91975E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6561
2.4276 2.4276 2.2047 2.1522 1.7983 1.5346 1.5346 1.4131 1.0822 1.0822
1.1651 1.1651 0.8565 0.6873 0.6873 0.6174 0.6174 0.5666 0.5666 0.4612
0.4612 0.3715 0.3715 0.4113 0.3249 0.3249 0.3210 0.2907 0.2270 0.2270
0.0865 0.0865 0.1025 0.0713 0.0555 0.0280 0.0192 0.0192 0.0136 0.0013
0.0013 0.0005 0.0009 0.0018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1408.63599070
-Hartree energ DENC = -4802.41531982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 56.56244775
PAW double counting = 1975757.56984734 -1975340.55184528
entropy T*S EENTRO = 0.01411190
eigenvalues EBANDS = -990.28464579
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 299.89252915 eV
energy without entropy = 299.87841726 energy(sigma->0) = 299.88782519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 85) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) : 0.7760967E+00 (-0.2186549E+00)
number of electron 168.0000019 magnetization
augmentation part 0.1424234 magnetization
Broyden mixing:
rms(total) = 0.77852E+01 rms(broyden)= 0.77852E+01
rms(prec ) = 0.80615E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7251
2.5229 2.4010 2.2592 2.1110 1.9385 1.7247 1.1320 1.1320 1.3030 1.2320
1.2320 0.9187 0.9187 0.8041 0.8041 0.6626 0.6626 0.5876 0.5181 0.5181
0.4632 0.4632 0.3384 0.3384 0.3687 0.3687 0.1960 0.1960 0.2749 0.2227
0.1626 0.0774 0.0576 0.0576 0.0188 0.0084 0.0010 0.0010 0.0017 0.0028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1408.63599070
-Hartree energ DENC = -4811.69470395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 57.11416417
PAW double counting = 2018791.47695596 -2018374.42816747
entropy T*S EENTRO = 0.01337589
eigenvalues EBANDS = -980.81093181
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 300.66862587 eV
energy without entropy = 300.65524997 energy(sigma->0) = 300.66416724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 86) ---------------------------------------
eigenvalue-minimisations : 1248
total energy-change (2. order) : 0.7160221E+01 (-0.1457904E+01)
number of electron 168.0006713 magnetization
augmentation part 0.1847400 magnetization
Broyden mixing:
rms(total) = 0.74496E+01 rms(broyden)= 0.74493E+01
rms(prec ) = 0.77452E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7297
2.4700 2.4700 2.2435 2.1823 1.9108 1.7674 1.1297 1.1297 1.2758 1.2758
1.3128 0.9096 0.9096 0.6680 0.6680 0.7838 0.7838 0.8116 0.5910 0.5091
0.5091 0.4651 0.4651 0.3416 0.3416 0.3608 0.3608 0.2759 0.2002 0.2002
0.1786 0.1767 0.0673 0.0673 0.0720 0.0191 0.0082 0.0010 0.0010 0.0025
0.0018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1408.63599070
-Hartree energ DENC = -4812.93021854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 56.97430770
PAW double counting = 1977054.85634262 -1976637.76055003
entropy T*S EENTRO = -0.00675897
eigenvalues EBANDS = -972.30220929
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 307.82884656 eV
energy without entropy = 307.83560554 energy(sigma->0) = 307.83109956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 87) ---------------------------------------
eigenvalue-minimisations : 1240
total energy-change (2. order) : 0.4742602E+01 (-0.2441248E+01)
number of electron 168.0003724 magnetization
augmentation part 0.8746835 magnetization
Broyden mixing:
rms(total) = 0.56773E+01 rms(broyden)= 0.56768E+01
rms(prec ) = 0.58836E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7394
2.4723 2.4329 2.2585 2.1810 1.9499 1.6760 1.6760 1.3297 1.3297 1.4151
1.0972 1.0972 0.8380 0.8380 0.6441 0.6441 0.7765 0.7765 0.5624 0.5375
0.5375 0.4863 0.4863 0.3345 0.3345 0.3811 0.3811 0.2005 0.2005 0.3069
0.2734 0.1804 0.1804 0.0759 0.0667 0.0639 0.0176 0.0071 0.0041 0.0017
0.0009 0.0009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1408.63599070
-Hartree energ DENC = -4791.59533773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 55.94383154
PAW double counting = 1950537.73262539 -1950120.42803022
entropy T*S EENTRO = 0.01161440
eigenvalues EBANDS = -988.09118783
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 312.57144863 eV
energy without entropy = 312.55983423 energy(sigma->0) = 312.56757716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 88) ---------------------------------------
eigenvalue-minimisations : 1380
total energy-change (2. order) :-0.2283083E+02 (-0.9201427E+01)
number of electron 167.9986088 magnetization
augmentation part 0.3868276 magnetization
Broyden mixing:
rms(total) = 0.63365E+01 rms(broyden)= 0.63354E+01
rms(prec ) = 0.65647E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7330
2.5236 2.3884 2.2637 2.1954 1.9282 1.7646 1.7646 1.3561 1.3561 1.0976
1.0976 1.2688 0.9331 0.8493 0.8493 0.6440 0.6440 0.6609 0.5855 0.5391
0.5391 0.4823 0.4823 0.3967 0.3967 0.3485 0.3485 0.2829 0.2829 0.2727
0.2063 0.2063 0.1758 0.1369 0.0744 0.0744 0.0694 0.0160 0.0068 0.0043
0.0017 0.0009 0.0009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1408.63599070
-Hartree energ DENC = -4800.67336932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 56.59654118
PAW double counting = 1987461.51677339 -1987044.61308026
entropy T*S EENTRO = 0.01442398
eigenvalues EBANDS = -1002.09859848
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 289.74062356 eV
energy without entropy = 289.72619957 energy(sigma->0) = 289.73581556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 89) ---------------------------------------
eigenvalue-minimisations : 900
total energy-change (2. order) : 0.2431771E+02 (-0.1121228E+02)
number of electron 168.0015694 magnetization
augmentation part 0.3905371 magnetization
Broyden mixing:
rms(total) = 0.60065E+01 rms(broyden)= 0.60060E+01
rms(prec ) = 0.62073E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7394
2.5532 2.3827 2.3162 2.1852 2.0310 1.9031 1.9031 1.3534 1.3534 1.0938
1.0938 1.2030 0.9289 0.8402 0.8402 0.6606 0.6606 0.6873 0.6873 0.4965
0.4965 0.4960 0.4960 0.4884 0.3936 0.3936 0.3316 0.3316 0.3717 0.1983
0.1983 0.3102 0.2714 0.1718 0.1718 0.0618 0.0749 0.0716 0.0162 0.0075
0.0042 0.0009 0.0009 0.0017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1408.63599070
-Hartree energ DENC = -4801.69502334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 56.71009707
PAW double counting = 1975565.42987579 -1975148.44749334
entropy T*S EENTRO = -0.00458406
eigenvalues EBANDS = -976.93247035
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 314.05833486 eV
energy without entropy = 314.06291892 energy(sigma->0) = 314.05986288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 90) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) : 0.9374897E+01 (-0.3798767E+01)
number of electron 168.0009560 magnetization
augmentation part 0.3803484 magnetization
Broyden mixing:
rms(total) = 0.58304E+01 rms(broyden)= 0.58302E+01
rms(prec ) = 0.60235E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7679
2.5461 2.4619 2.2808 2.2808 2.1502 1.6052 1.6052 1.0477 1.0477 1.2122
1.2122 1.0060 1.0060 0.6897 0.6897 0.8162 0.8162 0.7219 0.6269 0.6269
0.5436 0.4903 0.4903 0.3613 0.3613 0.3190 0.3190 0.3414 0.2278 0.2278
0.1869 0.1869 0.0812 0.0454 0.0454 0.0245 0.0098 0.0038 0.0009 0.0009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1408.63599070
-Hartree energ DENC = -4805.61005231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 56.91738109
PAW double counting = 1958842.36878172 -1958425.30503783
entropy T*S EENTRO = 0.00076872
eigenvalues EBANDS = -963.93654255
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 323.43323191 eV
energy without entropy = 323.43246319 energy(sigma->0) = 323.43297567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 91) ---------------------------------------
eigenvalue-minimisations : 904
total energy-change (2. order) :-0.2334974E+01 (-0.2043769E+01)
number of electron 167.9989166 magnetization
augmentation part 0.0037099 magnetization
Broyden mixing:
rms(total) = 0.67370E+01 rms(broyden)= 0.67368E+01
rms(prec ) = 0.69484E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7736
2.5510 2.4472 2.3137 2.2877 2.1395 1.6147 1.6147 1.3876 1.3876 0.9686
0.9686 0.9735 0.9735 0.9110 0.9110 0.6951 0.6951 0.7449 0.7449 0.5383
0.5383 0.5418 0.5418 0.5107 0.3668 0.3668 0.3150 0.3150 0.2484 0.2484
0.3360 0.1743 0.1329 0.0822 0.0451 0.0451 0.0248 0.0096 0.0038 0.0009
0.0009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1408.63599070
-Hartree energ DENC = -4814.44711527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 57.53982332
PAW double counting = 1947349.66239861 -1946932.58434325
entropy T*S EENTRO = 0.03080824
eigenvalues EBANDS = -958.10124692
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 321.09825780 eV
energy without entropy = 321.06744956 energy(sigma->0) = 321.08798838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 92) ---------------------------------------
eigenvalue-minimisations : 1168
total energy-change (2. order) : 0.1049977E+01 (-0.4145631E+00)
number of electron 168.0005335 magnetization
augmentation part 0.2236666 magnetization
Broyden mixing:
rms(total) = 0.57793E+01 rms(broyden)= 0.57793E+01
rms(prec ) = 0.59510E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7766
2.5495 2.4431 2.2551 2.2471 2.1486 1.6761 1.6761 1.3337 1.3337 0.9872
0.9872 1.1383 1.1383 0.8699 0.8699 0.6891 0.6891 0.7999 0.6963 0.6963
0.6305 0.5631 0.5631 0.4812 0.4812 0.3532 0.3532 0.2829 0.2829 0.1874
0.1874 0.2004 0.0774 0.0774 0.0261 0.0261 0.0068 0.0058 0.0009 0.0009
0.2911 0.3145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1408.63599070
-Hartree energ DENC = -4819.11207055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 57.73692381
PAW double counting = 1952581.28191164 -1952164.03745417
entropy T*S EENTRO = 0.01701865
eigenvalues EBANDS = -952.73602763
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 322.14823482 eV
energy without entropy = 322.13121617 energy(sigma->0) = 322.14256194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 93) ---------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.3885549E+03 (-0.2926871E+03)
number of electron 172.4767872 magnetization
augmentation part -0.8604317 magnetization
Broyden mixing:
rms(total) = 0.14558E+02 rms(broyden)= 0.14188E+02
rms(prec ) = 0.15081E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7638
2.5547 2.4338 2.2600 2.2600 2.1478 1.6390 1.6390 1.3258 1.3258 1.1548
1.1548 0.9683 0.9683 0.9098 0.9098 0.7139 0.7139 0.8071 0.8071 0.6191
0.6191 0.5795 0.5795 0.4514 0.4514 0.1959 0.1959 0.3536 0.3536 0.2839
0.2839 0.3200 0.1535 0.2907 0.2684 0.0791 0.0283 0.0283 0.0083 0.0047
0.0006 0.0006 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1408.63599070
-Hartree energ DENC = -4823.82636300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 57.92393150
PAW double counting = 1973239.75167176 -1972822.33829514
entropy T*S EENTRO = -0.02307875
eigenvalues EBANDS = -1336.89250975
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -66.40671031 eV
energy without entropy = -66.38363156 energy(sigma->0) = -66.39901739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 94) ---------------------------------------
eigenvalue-minimisations : 1380
total energy-change (2. order) :-0.9714636E+06 (-0.9569159E+06)
number of electron 177.6823049 magnetization
augmentation part -0.0037297 magnetization
Broyden mixing:
rms(total) = 0.36743E+02 rms(broyden)= 0.36696E+02
rms(prec ) = 0.37034E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7463
2.5493 2.4383 2.2902 2.2242 2.1510 1.6471 1.6471 1.3068 1.3068 1.1834
1.1834 0.9558 0.9558 0.9148 0.9148 0.7120 0.7120 0.8019 0.8019 0.6184
0.6184 0.5793 0.5793 0.4383 0.4383 0.1927 0.1927 0.3575 0.3575 0.2843
0.2843 0.3154 0.2981 0.2750 0.1530 0.0812 0.0288 0.0288 0.0083 0.0043
0.0030 0.0007 0.0007 0.0016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1408.63599070
-Hartree energ DENC = -4827.15570513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 76.52350495
PAW double counting = 1973232.38643159 -1972815.01297342
entropy T*S EENTRO = 0.00812461
eigenvalues EBANDS = -972815.71813973
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -971529.97082406 eV
energy without entropy = -971529.97894867 energy(sigma->0) = -971529.97353226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 95) ---------------------------------------
eigenvalue-minimisations : 1160
total energy-change (2. order) : 0.9713849E+06 (-0.1795663E+04)
number of electron 179.7212886 magnetization
augmentation part -0.3268479 magnetization
Broyden mixing:
rms(total) = 0.10523E+02 rms(broyden)= 0.10214E+02
rms(prec ) = 0.10599E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7332
2.4457 2.2841 2.2308 2.2308 1.4957 1.4724 1.4724 1.2497 1.2497 1.0445
1.0445 1.0250 1.0250 0.7124 0.7124 0.6939 0.6939 0.7193 0.7193 0.5505
0.5505 0.2040 0.2040 0.4211 0.4211 0.3643 0.3643 0.3738 0.2825 0.2825
0.3094 0.2289 0.1335 0.0987 0.0071 0.0071 0.0011 0.0011 0.0006 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1408.63599070
-Hartree energ DENC = -4826.31816137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.23109883
PAW double counting = 1973628.62583191 -1973211.20881155
entropy T*S EENTRO = -0.02179053
eigenvalues EBANDS = -1444.36192157
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -145.05582120 eV
energy without entropy = -145.03403067 energy(sigma->0) = -145.04855769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 96) ---------------------------------------
eigenvalue-minimisations : 1384
total energy-change (2. order) :-0.1815691E+03 (-0.6900240E+02)
number of electron 179.1413293 magnetization
augmentation part -3.4467275 magnetization
Broyden mixing:
rms(total) = 0.83563E+01 rms(broyden)= 0.83375E+01
rms(prec ) = 0.85699E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7291
2.4779 2.3175 2.2205 2.2205 1.5446 1.4941 1.4321 1.3058 1.3058 1.0207
1.0207 1.0188 1.0188 0.7594 0.7594 0.6279 0.6279 0.7084 0.7084 0.5874
0.5874 0.4021 0.4021 0.1975 0.1975 0.4195 0.4195 0.4076 0.2755 0.2755
0.3583 0.2302 0.2930 0.1442 0.0902 0.0095 0.0060 0.0011 0.0011 0.0000
0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1408.63599070
-Hartree energ DENC = -4817.93910016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 84.17682139
PAW double counting = 1663503.43925711 -1663087.74511889
entropy T*S EENTRO = -0.04856349
eigenvalues EBANDS = -1627.50615853
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -326.62492950 eV
energy without entropy = -326.57636601 energy(sigma->0) = -326.60874167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 97) ---------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) :-0.3254406E+03 (-0.2301305E+02)
number of electron 174.5344515 magnetization
augmentation part -2.8214827 magnetization
Broyden mixing:
rms(total) = 0.22698E+02 rms(broyden)= 0.22697E+02
rms(prec ) = 0.22806E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7060
2.4355 2.3395 2.2093 2.2093 1.5024 1.4582 1.4582 1.2804 1.2804 0.8688
0.8688 0.8598 0.8598 0.8682 0.8682 0.7208 0.7208 0.7868 0.7868 0.4790
0.4790 0.4976 0.4976 0.4035 0.4035 0.4245 0.1929 0.1929 0.2845 0.2845
0.2979 0.2979 0.2294 0.0449 0.1458 0.0924 0.0141 0.0060 0.0009 0.0009
0.0009 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1408.63599070
-Hartree energ DENC = -4847.87173012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 82.78784566
PAW double counting = 1774991.01315922 -1774575.51986419
entropy T*S EENTRO = -0.01256664
eigenvalues EBANDS = -1921.46027091
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -652.06549392 eV
energy without entropy = -652.05292728 energy(sigma->0) = -652.06130504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 98) ---------------------------------------
eigenvalue-minimisations : 1288
total energy-change (2. order) :-0.3579678E+03 (-0.4763081E+02)
number of electron 173.3659723 magnetization
augmentation part -2.3540437 magnetization
Broyden mixing:
rms(total) = 0.88123E+01 rms(broyden)= 0.88119E+01
rms(prec ) = 0.90791E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6963
2.4327 2.3566 2.2509 2.0092 1.6930 1.4545 1.4545 1.2896 1.2896 0.9626
0.9626 0.9421 0.9421 0.8059 0.8059 0.7077 0.7077 0.7433 0.7433 0.5006
0.5006 0.5504 0.4989 0.4060 0.4060 0.4034 0.3124 0.3124 0.1922 0.1922
0.3109 0.2458 0.2202 0.1439 0.0753 0.0753 0.0177 0.0177 0.0046 0.0008
0.0008 0.0001 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1408.63599070
-Hartree energ DENC = -4847.84976696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.98854808
PAW double counting = 1773099.75982959 -1772684.30026621
entropy T*S EENTRO = 0.00682583
eigenvalues EBANDS = -2268.63640506
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1010.03330166 eV
energy without entropy = -1010.04012749 energy(sigma->0) = -1010.03557694
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 99) ---------------------------------------
eigenvalue-minimisations : 1276
total energy-change (2. order) :-0.4665762E+03 (-0.8929348E+02)
number of electron 169.6233471 magnetization
augmentation part -2.4970970 magnetization
Broyden mixing:
rms(total) = 0.77361E+01 rms(broyden)= 0.77350E+01
rms(prec ) = 0.80109E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6796
2.3886 2.3886 2.2564 1.9723 1.5948 1.5948 1.3704 1.2860 1.2860 0.9500
0.9500 0.9740 0.9740 0.7978 0.7978 0.7103 0.7103 0.7421 0.7421 0.5024
0.5024 0.5490 0.5011 0.4052 0.4052 0.4036 0.3136 0.3136 0.3091 0.1947
0.1947 0.2480 0.2204 0.1410 0.0753 0.0753 0.0318 0.0143 0.0042 0.0052
0.0052 0.0007 0.0007 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1408.63599070
-Hartree energ DENC = -4851.31688957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 69.45014077
PAW double counting = 1785215.00745599 -1784799.65761598
entropy T*S EENTRO = -0.00739882
eigenvalues EBANDS = -2729.08310985
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1476.60948438 eV
energy without entropy = -1476.60208556 energy(sigma->0) = -1476.60701811
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 100) ---------------------------------------
eigenvalue-minimisations : 1256
total energy-change (2. order) :-0.4384999E+05 (-0.1222087E+03)
number of electron 168.3971886 magnetization
augmentation part -2.2815809 magnetization
Broyden mixing:
rms(total) = 0.70563E+01 rms(broyden)= 0.70555E+01
rms(prec ) = 0.73926E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6381
2.3877 2.3513 2.0456 1.4389 1.4389 1.2042 1.2042 1.3102 1.1886 1.1886
0.9221 0.9221 0.7382 0.7382 0.5303 0.5303 0.6030 0.5471 0.5471 0.4728
0.4728 0.2240 0.2240 0.3724 0.3371 0.3371 0.3083 0.2589 0.2589 0.1641
0.0927 0.0927 0.0180 0.0189 0.0189 0.0078 0.0078 0.0005 0.0002 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1408.63599070
-Hartree energ DENC = -4850.64356657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 60.91753555
PAW double counting = 1783701.27374586 -1783285.91903107
entropy T*S EENTRO = -0.01792085
eigenvalues EBANDS = -46571.21010888
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -45326.60141289 eV
energy without entropy = -45326.58349204 energy(sigma->0) = -45326.59543927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 101) ---------------------------------------
eigenvalue-minimisations : 1480
total energy-change (2. order) : 0.2101630E+05 (-0.1663902E+03)
number of electron 172.6918741 magnetization
augmentation part -2.5301459 magnetization
Broyden mixing:
rms(total) = 0.68455E+01 rms(broyden)= 0.68424E+01
rms(prec ) = 0.75311E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6257
2.3846 2.3165 2.0456 1.4357 1.4357 1.3138 1.1970 1.1970 1.1746 1.1746
0.9451 0.9451 0.7381 0.7381 0.5253 0.5253 0.6100 0.5428 0.5428 0.4774
0.4774 0.3907 0.3400 0.3400 0.2491 0.2491 0.2925 0.1593 0.1593 0.2242
0.2242 0.1483 0.0303 0.0510 0.0225 0.0225 0.0031 0.0031 0.0005 0.0005
0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1408.63599070
-Hartree energ DENC = -4845.88391828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 58.12645930
PAW double counting = 1796174.89673520 -1795758.16353658
entropy T*S EENTRO = -0.03456597
eigenvalues EBANDS = -25558.23563595
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24310.29652920 eV
energy without entropy = -24310.26196323 energy(sigma->0) = -24310.28500721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 102) ---------------------------------------
eigenvalue-minimisations : 1292
total energy-change (2. order) :-0.4337062E+04 (-0.1029570E+03)
number of electron 174.0641230 magnetization
augmentation part -3.0778624 magnetization
Broyden mixing:
rms(total) = 0.10887E+02 rms(broyden)= 0.10887E+02
rms(prec ) = 0.11246E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6171
2.3659 2.3408 2.0245 1.4693 1.4693 1.1898 1.1898 1.2859 1.1756 1.1756
0.9306 0.9306 0.7353 0.7353 0.5232 0.5232 0.6090 0.5411 0.5411 0.4881
0.4881 0.2309 0.2309 0.2552 0.2552 0.3572 0.3503 0.3503 0.2970 0.2355
0.2355 0.1502 0.1211 0.0291 0.0343 0.0216 0.0216 0.0030 0.0030 0.0022
0.0002 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1408.63599070
-Hartree energ DENC = -4852.42538215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 67.89292279
PAW double counting = 1815261.24607678 -1814844.25253489
entropy T*S EENTRO = -0.06009116
eigenvalues EBANDS = -29898.75765487
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -28647.35873042 eV
energy without entropy = -28647.29863926 energy(sigma->0) = -28647.33870003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 103) ---------------------------------------
eigenvalue-minimisations : 1360
total energy-change (2. order) : 0.2716253E+05 (-0.5882182E+02)
number of electron 166.3107887 magnetization
augmentation part -3.1509936 magnetization
Broyden mixing:
rms(total) = 0.81142E+01 rms(broyden)= 0.81098E+01
rms(prec ) = 0.84915E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6109
2.3690 2.3196 2.0247 1.4710 1.4710 1.1992 1.1992 1.1999 1.1999 1.1913
0.9498 0.9498 0.7422 0.7422 0.5240 0.5240 0.6088 0.5336 0.5336 0.3473
0.3473 0.4850 0.4850 0.3505 0.3505 0.3494 0.2929 0.2114 0.2114 0.2320
0.2320 0.1804 0.1804 0.1435 0.0281 0.0390 0.0198 0.0198 0.0045 0.0045
0.0003 0.0003 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1408.63599070
-Hartree energ DENC = -4851.19160257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 70.90853068
PAW double counting = 1774284.35199282 -1773866.69996404
entropy T*S EENTRO = -0.02629475
eigenvalues EBANDS = -2741.17266082
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1484.83206562 eV
energy without entropy = -1484.80577087 energy(sigma->0) = -1484.82330070
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 104) ---------------------------------------
eigenvalue-minimisations : 1324
total energy-change (2. order) :-0.7276743E+03 (-0.1840508E+03)
number of electron 167.7482132 magnetization
augmentation part -3.6412771 magnetization
Broyden mixing:
rms(total) = 0.88501E+01 rms(broyden)= 0.88496E+01
rms(prec ) = 0.90958E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6078
2.3696 2.3213 2.0245 1.4685 1.4685 1.2676 1.2676 1.2108 1.2108 1.1554
0.9339 0.9339 0.7384 0.7384 0.5351 0.5351 0.6092 0.3878 0.3878 0.5292
0.5292 0.4859 0.4859 0.3681 0.3495 0.3495 0.2427 0.2427 0.2000 0.2000
0.2856 0.2449 0.2449 0.1863 0.1331 0.0300 0.0209 0.0209 0.0207 0.0032
0.0032 0.0012 0.0003 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1408.63599070
-Hartree energ DENC = -4828.64547105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 51.99555828
PAW double counting = 1772333.74957063 -1771914.56860085
entropy T*S EENTRO = -0.02047259
eigenvalues EBANDS = -3474.01484428
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2212.50632678 eV
energy without entropy = -2212.48585420 energy(sigma->0) = -2212.49950259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 105) ---------------------------------------
eigenvalue-minimisations : 1432
total energy-change (2. order) :-0.3468352E+05 (-0.2611022E+03)
number of electron 171.9195811 magnetization
augmentation part -5.7733123 magnetization
Broyden mixing:
rms(total) = 0.14816E+02 rms(broyden)= 0.14815E+02
rms(prec ) = 0.15207E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6264
2.4225 2.3018 2.0859 2.0859 1.5032 1.2728 1.1865 1.1865 0.8934 0.8934
0.9262 0.9262 0.6909 0.5512 0.5512 0.6027 0.6027 0.1245 0.2069 0.2069
0.4154 0.3413 0.3413 0.3508 0.3508 0.3699 0.2403 0.2403 0.2748 0.2032
0.2032 0.2061 0.1413 0.0417 0.0417 0.0282 0.0282 0.0140 0.0022 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1408.63599070
-Hartree energ DENC = -4864.66499720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 56.64829873
PAW double counting = 1769229.24183778 -1768808.44475485
entropy T*S EENTRO = -0.00834198
eigenvalues EBANDS = -38127.79164053
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -36896.02166499 eV
energy without entropy = -36896.01332301 energy(sigma->0) = -36896.01888433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 106) ---------------------------------------
eigenvalue-minimisations : 1356
total energy-change (2. order) : 0.3538694E+05 (-0.8308023E+02)
number of electron 173.5080251 magnetization
augmentation part -6.7448115 magnetization
Broyden mixing:
rms(total) = 0.12736E+02 rms(broyden)= 0.12736E+02
rms(prec ) = 0.13113E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6174
2.4226 2.3006 2.0973 2.0973 1.4932 1.2766 1.2136 1.2136 0.8716 0.8716
0.9278 0.9278 0.6907 0.5798 0.5798 0.5897 0.5897 0.1128 0.2247 0.2247
0.4175 0.3997 0.3413 0.3413 0.3431 0.3431 0.0915 0.0915 0.2319 0.2319
0.2549 0.2549 0.2095 0.2095 0.1508 0.0397 0.0214 0.0214 0.0102 0.0023
0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1408.63599070
-Hartree energ DENC = -4860.97063724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 66.37934386
PAW double counting = 1681575.31925236 -1681157.00572342
entropy T*S EENTRO = 0.01129814
eigenvalues EBANDS = -2751.81375174
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1509.08228498 eV
energy without entropy = -1509.09358312 energy(sigma->0) = -1509.08605103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 107) ---------------------------------------
eigenvalue-minimisations : 1324
total energy-change (2. order) :-0.3821680E+05 (-0.3264771E+05)
number of electron 166.6418712 magnetization
augmentation part -4.4837960 magnetization
Broyden mixing:
rms(total) = 0.21894E+02 rms(broyden)= 0.21892E+02
rms(prec ) = 0.22025E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6026
2.4229 2.3166 2.0812 2.0812 1.5063 1.2734 1.1918 1.1918 0.8790 0.8790
0.9464 0.9464 0.6951 0.5795 0.5795 0.5863 0.5863 0.1134 0.2249 0.2249
0.3443 0.3443 0.4252 0.3997 0.3406 0.3406 0.2238 0.2238 0.2510 0.2510
0.2124 0.2124 0.0891 0.0891 0.1526 0.0392 0.0265 0.0265 0.0065 0.0005
0.0002 0.0023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1408.63599070
-Hartree energ DENC = -4861.58826582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 70.10567558
PAW double counting = 1681207.72595778 -1680789.39666991
entropy T*S EENTRO = -0.01103890
eigenvalues EBANDS = -40971.71638992
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39725.88279813 eV
energy without entropy = -39725.87175923 energy(sigma->0) = -39725.87911849
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 108) ---------------------------------------
eigenvalue-minimisations : 1348
total energy-change (2. order) : 0.3611957E+05 (-0.4028833E+03)
number of electron 159.8443211 magnetization
augmentation part -4.4151034 magnetization
Broyden mixing:
rms(total) = 0.13893E+02 rms(broyden)= 0.13891E+02
rms(prec ) = 0.14088E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5938
2.4252 2.3169 2.0987 2.0987 1.5326 1.2434 1.1871 1.1871 0.9021 0.9021
0.9443 0.9443 0.6052 0.6052 0.6934 0.5903 0.5903 0.1205 0.4320 0.2266
0.2266 0.3568 0.3568 0.3549 0.3549 0.3460 0.2324 0.2324 0.2114 0.2114
0.2336 0.2336 0.1933 0.1425 0.0594 0.0594 0.0309 0.0309 0.0048 0.0068
0.0051 0.0019 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1408.63599070
-Hartree energ DENC = -4861.91160087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 54.74291227
PAW double counting = 1682263.96514441 -1681845.61231094
entropy T*S EENTRO = -0.00611836
eigenvalues EBANDS = -4836.49349951
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3606.31753993 eV
energy without entropy = -3606.31142156 energy(sigma->0) = -3606.31550047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 109) ---------------------------------------
eigenvalue-minimisations : 1428
total energy-change (2. order) :-0.8184250E+05 (-0.1309406E+05)
number of electron 161.2448062 magnetization
augmentation part -4.8506210 magnetization
Broyden mixing:
rms(total) = 0.10926E+02 rms(broyden)= 0.10925E+02
rms(prec ) = 0.11216E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5846
2.4250 2.3073 2.1043 2.1043 1.5312 1.2509 1.2067 1.2067 1.0652 0.8951
0.8951 0.8853 0.6207 0.6207 0.6789 0.5935 0.5935 0.1163 0.2294 0.2294
0.4240 0.3789 0.3789 0.3493 0.3493 0.3341 0.2231 0.2231 0.2585 0.2585
0.1886 0.1886 0.1998 0.1782 0.0528 0.0528 0.0537 0.0398 0.0152 0.0057
0.0030 0.0030 0.0011 0.0011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1408.63599070
-Hartree energ DENC = -4834.76538432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 39.35079599
PAW double counting = 1668770.58121081 -1668350.03722175
entropy T*S EENTRO = 0.01104486
eigenvalues EBANDS = -86692.95099981
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85448.81262115 eV
energy without entropy = -85448.82366601 energy(sigma->0) = -85448.81630277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 110) ---------------------------------------
eigenvalue-minimisations : 1284
total energy-change (2. order) : 0.7195295E+05 (-0.6604185E+04)
number of electron 154.6726677 magnetization
augmentation part -4.6460122 magnetization
Broyden mixing:
rms(total) = 0.12408E+02 rms(broyden)= 0.12406E+02
rms(prec ) = 0.12628E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5293
2.4340 2.2437 1.8901 1.7736 1.0757 1.0757 1.0840 1.0840 0.8187 0.8187
0.6753 0.6753 0.4589 0.4589 0.4451 0.4451 0.1172 0.3992 0.3992 0.2030
0.2030 0.3052 0.3052 0.0571 0.2086 0.2086 0.2516 0.2516 0.2524 0.1413
0.1413 0.1600 0.0308 0.0308 0.0307 0.0056 0.0072 0.0045 0.0021 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1408.63599070
-Hartree energ DENC = -4833.50192916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 42.18141953
PAW double counting = 1668562.41493499 -1668142.04335505
entropy T*S EENTRO = 0.00979148
eigenvalues EBANDS = -14743.92086723
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -13495.86207237 eV
energy without entropy = -13495.87186385 energy(sigma->0) = -13495.86533620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 111) ---------------------------------------
eigenvalue-minimisations : 1304
total energy-change (2. order) :-0.5410625E+04 (-0.1187413E+05)
number of electron 156.5739154 magnetization
augmentation part -4.8420136 magnetization
Broyden mixing:
rms(total) = 0.90790E+01 rms(broyden)= 0.90785E+01
rms(prec ) = 0.94488E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5256
2.4541 2.2511 1.7572 1.7572 1.1523 1.1523 1.0733 1.0733 0.8224 0.8224
0.6627 0.6627 0.5244 0.5244 0.4237 0.4237 0.3809 0.3809 0.3641 0.2333
0.2333 0.1171 0.2746 0.2746 0.2750 0.2750 0.2405 0.2405 0.1510 0.1510
0.0748 0.1131 0.1131 0.0353 0.0353 0.0284 0.0057 0.0057 0.0057 0.0015
0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1408.63599070
-Hartree energ DENC = -4818.93561807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 28.55226980
PAW double counting = 1719818.60322359 -1719397.06802081
entropy T*S EENTRO = 0.01118521
eigenvalues EBANDS = -20156.64847555
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -18906.48750276 eV
energy without entropy = -18906.49868797 energy(sigma->0) = -18906.49123116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 112) ---------------------------------------
eigenvalue-minimisations : 1388
total energy-change (2. order) :-0.2249723E+05 (-0.1531363E+05)
number of electron 157.2182953 magnetization
augmentation part -5.1405310 magnetization
Broyden mixing:
rms(total) = 0.10454E+02 rms(broyden)= 0.10453E+02
rms(prec ) = 0.10769E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5191
2.4341 2.2718 1.7571 1.6968 1.1646 1.1646 1.0675 1.0675 0.8579 0.8579
0.6672 0.6672 0.5699 0.5699 0.4313 0.4313 0.1167 0.1739 0.1739 0.3838
0.3838 0.2245 0.2245 0.3447 0.2521 0.2521 0.2566 0.2566 0.2546 0.2546
0.1574 0.1574 0.0605 0.0959 0.0285 0.0254 0.0254 0.0102 0.0055 0.0033
0.0033 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1408.63599070
-Hartree energ DENC = -4831.27028924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 32.68811835
PAW double counting = 1697666.04970377 -1697242.56631360
entropy T*S EENTRO = -0.00837346
eigenvalues EBANDS = -42647.60867177
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -41403.71789287 eV
energy without entropy = -41403.70951942 energy(sigma->0) = -41403.71510172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 113) ---------------------------------------
eigenvalue-minimisations : 1240
total energy-change (2. order) :-0.7121912E+05 (-0.6584083E+05)
number of electron 154.5471861 magnetization
augmentation part -3.9253355 magnetization
Broyden mixing:
rms(total) = 0.21365E+02 rms(broyden)= 0.21364E+02
rms(prec ) = 0.21440E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5118
2.4407 2.2652 1.8039 1.5571 1.2255 1.2255 1.0526 1.0526 0.8584 0.8584
0.6431 0.6431 0.5140 0.5140 0.1224 0.2197 0.2197 0.4101 0.4101 0.3914
0.3914 0.3011 0.3011 0.3510 0.3510 0.2166 0.2166 0.2736 0.2736 0.2059
0.1734 0.1734 0.1264 0.0649 0.0539 0.0291 0.0291 0.0284 0.0056 0.0066
0.0053 0.0017 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1408.63599070
-Hartree energ DENC = -4826.01709410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 33.65361498
PAW double counting = 1695612.35612559 -1695188.62936061
entropy T*S EENTRO = 0.00320778
eigenvalues EBANDS = -113873.20313187
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -112622.83870515 eV
energy without entropy = -112622.84191293 energy(sigma->0) = -112622.83977441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 114) ---------------------------------------
eigenvalue-minimisations : 1376
total energy-change (2. order) : 0.6569250E+05 (-0.6332259E+03)
number of electron 161.5552446 magnetization
augmentation part -5.8413478 magnetization
Broyden mixing:
rms(total) = 0.10513E+02 rms(broyden)= 0.10510E+02
rms(prec ) = 0.10992E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5029
2.4381 2.2653 1.8354 1.4845 1.2497 1.2497 1.0477 1.0477 0.8616 0.8616
0.6407 0.6407 0.5021 0.5021 0.2679 0.2679 0.4332 0.4332 0.4126 0.4126
0.1285 0.3385 0.3385 0.2635 0.2635 0.2291 0.2291 0.2669 0.2669 0.1871
0.1871 0.1948 0.1177 0.0332 0.0332 0.0458 0.0458 0.0525 0.0307 0.0066
0.0070 0.0042 0.0006 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1408.63599070
-Hartree energ DENC = -4788.61510140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 26.06309687
PAW double counting = 1666835.78064651 -1666411.88800567
entropy T*S EENTRO = -0.01388507
eigenvalues EBANDS = -48210.66113745
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -46930.33645314 eV
energy without entropy = -46930.32256808 energy(sigma->0) = -46930.33182479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 115) ---------------------------------------
eigenvalue-minimisations : 1224
total energy-change (2. order) : 0.8086213E+04 (-0.3286742E+05)
number of electron 155.1974006 magnetization
augmentation part -4.4849434 magnetization
Broyden mixing:
rms(total) = 0.10570E+02 rms(broyden)= 0.10568E+02
rms(prec ) = 0.10818E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4474
2.3672 2.2711 1.8329 1.2156 1.2156 0.8514 0.8514 0.6525 0.5612 0.5612
0.3083 0.3083 0.4930 0.4288 0.4288 0.1262 0.3790 0.2485 0.2485 0.3271
0.3271 0.2550 0.2550 0.2395 0.2395 0.1437 0.1437 0.1734 0.1734 0.0554
0.0923 0.0307 0.0307 0.0348 0.0090 0.0069 0.0038 0.0040 0.0012 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1408.63599070
-Hartree energ DENC = -4788.86636816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 40.17588014
PAW double counting = 1667478.51837625 -1667054.56543424
entropy T*S EENTRO = -0.00741685
eigenvalues EBANDS = -40138.37668070
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -38844.12371049 eV
energy without entropy = -38844.11629365 energy(sigma->0) = -38844.12123821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 116) ---------------------------------------
eigenvalue-minimisations : 1308
total energy-change (2. order) :-0.1538227E+06 (-0.9672093E+05)
number of electron 157.6919172 magnetization
augmentation part -4.3995376 magnetization
Broyden mixing:
rms(total) = 0.29783E+02 rms(broyden)= 0.29782E+02
rms(prec ) = 0.29852E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4443
2.3676 2.2616 1.8666 1.2039 1.2039 0.8977 0.8977 0.6480 0.5613 0.5613
0.5439 0.4270 0.4270 0.2914 0.2914 0.3974 0.3075 0.3075 0.1233 0.1233
0.3118 0.3118 0.2644 0.2316 0.2316 0.1748 0.1748 0.2012 0.2012 0.1636
0.0753 0.0439 0.0384 0.0287 0.0287 0.0103 0.0067 0.0040 0.0041 0.0013
0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1408.63599070
-Hartree energ DENC = -4773.48470865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 26.55574662
PAW double counting = 1672664.03280064 -1672239.73644324
entropy T*S EENTRO = 0.01694888
eigenvalues EBANDS = -193963.23534980
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192666.85307247 eV
energy without entropy = -192666.87002136 energy(sigma->0) = -192666.85872210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 117) ---------------------------------------
eigenvalue-minimisations : 1132
total energy-change (2. order) : 0.6217349E+05 (-0.1936900E+04)
number of electron 148.4304096 magnetization
augmentation part -4.5661069 magnetization
Broyden mixing:
rms(total) = 0.34168E+02 rms(broyden)= 0.34167E+02
rms(prec ) = 0.34251E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4324
2.3496 2.2881 1.8647 1.2016 1.2016 0.8779 0.8779 0.6500 0.5631 0.5631
0.5418 0.4279 0.4279 0.2888 0.2888 0.4163 0.3016 0.3016 0.3234 0.3234
0.1262 0.1120 0.1815 0.1815 0.2229 0.2229 0.2086 0.2086 0.2142 0.1546
0.0425 0.0655 0.0483 0.0260 0.0260 0.0112 0.0152 0.0062 0.0042 0.0007
0.0004 0.0026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1408.63599070
-Hartree energ DENC = -4778.26505190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 31.79534461
PAW double counting = 1675118.84406547 -1674694.21500978
entropy T*S EENTRO = 0.01938177
eigenvalues EBANDS = -131790.53936743
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -130493.36270419 eV
energy without entropy = -130493.38208595 energy(sigma->0) = -130493.36916477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 118) ---------------------------------------
eigenvalue-minimisations : 1120
total energy-change (2. order) : 0.6080121E+05 (-0.1037366E+04)
number of electron 145.4398659 magnetization
augmentation part -3.7152312 magnetization
Broyden mixing:
rms(total) = 0.14521E+02 rms(broyden)= 0.14520E+02
rms(prec ) = 0.14618E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4223
2.3481 2.2914 1.8514 1.1988 1.1988 0.8834 0.8834 0.5727 0.5727 0.5887
0.5887 0.4108 0.4108 0.2840 0.2840 0.4137 0.3086 0.3086 0.3251 0.3251
0.2440 0.2440 0.1814 0.1814 0.1927 0.1927 0.2069 0.1706 0.1261 0.1157
0.0582 0.0582 0.0229 0.0229 0.0263 0.0212 0.0212 0.0111 0.0042 0.0041
0.0006 0.0012 0.0027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1408.63599070
-Hartree energ DENC = -4778.41586796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 14.39582656
PAW double counting = 1675029.35410922 -1674604.73128195
entropy T*S EENTRO = -0.05177072
eigenvalues EBANDS = -70971.70246273
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -69692.15351450 eV
energy without entropy = -69692.10174378 energy(sigma->0) = -69692.13625760
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 119) ---------------------------------------
eigenvalue-minimisations : 1240
total energy-change (2. order) :-0.7871614E+05 (-0.1337594E+06)
number of electron 143.1655467 magnetization
augmentation part -5.3603769 magnetization
Broyden mixing:
rms(total) = 0.16504E+03 rms(broyden)= 0.16504E+03
rms(prec ) = 0.16505E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4122
2.4213 2.2392 1.8443 1.1473 1.1473 0.9152 0.9152 0.5640 0.5640 0.5962
0.5962 0.4083 0.4083 0.4118 0.2740 0.2740 0.3180 0.3180 0.3201 0.3201
0.2508 0.2508 0.1263 0.1824 0.1824 0.1858 0.1858 0.1719 0.1719 0.0919
0.0855 0.0807 0.0373 0.0373 0.0237 0.0237 0.0132 0.0132 0.0098 0.0037
0.0038 0.0006 0.0013 0.0019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1408.63599070
-Hartree energ DENC = -4780.98934655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 9.36407467
PAW double counting = 1675183.69682524 -1674759.03581952
entropy T*S EENTRO = 0.00905738
eigenvalues EBANDS = -149680.33210825
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -148408.28938396 eV
energy without entropy = -148408.29844134 energy(sigma->0) = -148408.29240309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 120) ---------------------------------------
eigenvalue-minimisations : 1264
total energy-change (2. order) :-0.2137053E+06 (-0.1690445E+05)
number of electron 146.5425034 magnetization
augmentation part -7.0053141 magnetization
Broyden mixing:
rms(total) = 0.47563E+03 rms(broyden)= 0.47563E+03
rms(prec ) = 0.47564E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3380
2.2265 2.0409 1.0790 1.0790 0.6608 0.4634 0.4634 0.4813 0.4813 0.4810
0.3921 0.3921 0.3659 0.3659 0.2091 0.2091 0.1253 0.1253 0.2729 0.2729
0.2226 0.2226 0.1867 0.1644 0.1644 0.0941 0.0941 0.0550 0.0255 0.0255
0.0239 0.0239 0.0098 0.0040 0.0040 0.0035 0.0032 0.0032 0.0008 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1408.63599070
-Hartree energ DENC = -4780.23202290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5.47823440
PAW double counting = 1674578.45713308 -1674153.75973244
entropy T*S EENTRO = 0.00118185
eigenvalues EBANDS = -363382.57618685
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362113.63345979 eV
energy without entropy = -362113.63464165 energy(sigma->0) = -362113.63385374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 121) ---------------------------------------
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| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| Error EDDDAV: Call to ZHEGV failed. Returncode = 12 2 16 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
-----------------------------------------------------------------------------