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 2025.01.06 03:03:51
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 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 = 3
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 0.661 0.159 0.712- 30 1.29 14 1.50 43 1.69 8 2.53
2 0.954 0.009 0.787- 38 1.33 13 1.75 32 1.76 22 1.97 11 2.17
3 0.650 0.471 0.070- 4 2.37
4 0.838 0.420 0.819- 3 2.37 21 2.41
5 0.559 0.378 0.520-
6 0.250 0.879 0.457- 9 0.70 7 2.64
7 0.929 0.848 0.355- 6 2.64
8 0.625 0.133 0.264- 1 2.53
9 0.294 0.855 0.485- 6 0.70 17 2.25
10 0.270 0.213 0.896- 33 1.20 16 1.97 15 2.40
11 0.703 0.042 0.688- 34 0.78 13 1.65 2 2.17 22 2.23
12 0.505 0.307 0.009-
13 0.785 0.035 0.967- 11 1.65 2 1.75 22 1.80
14 0.834 0.146 0.825- 43 1.04 1 1.50 24 2.01
15 0.225 0.134 0.656- 39 1.40 16 1.68 26 1.96 10 2.40 24 2.41
16 0.320 0.137 0.935- 39 1.23 15 1.68 10 1.97 26 2.07 24 2.25
17 0.219 0.778 0.312- 9 2.25 20 2.66
18 0.467 0.526 0.655- 40 1.61
19 0.266 0.407 0.767- 23 2.26
20 0.431 0.721 0.029- 17 2.66
21 0.948 0.346 0.057- 4 2.41
22 0.750 0.966 0.888- 38 1.58 13 1.80 2 1.97 11 2.23
23 0.152 0.479 0.578- 28 0.47 25 1.60 19 2.26
24 0.040 0.115 0.006- 35 1.01 26 1.55 14 2.01 16 2.25 15 2.41
25 0.035 0.496 0.347- 28 1.58 23 1.60
26 0.153 0.075 0.863- 32 1.32 24 1.55 15 1.96 16 2.07
27 0.788 0.736 0.731-
28 0.185 0.493 0.545- 23 0.47 25 1.58
29 0.452 0.207 0.497-
30 0.581 0.186 0.879- 1 1.29
31 0.773 0.847 0.991-
32 0.173 0.023 0.856- 26 1.32 2 1.76
33 0.232 0.257 0.835- 10 1.20
34 0.645 0.028 0.591- 11 0.78
35 0.109 0.097 0.142- 24 1.01
36 0.295 0.987 0.207-
37 0.710 0.940 0.305-
38 0.949 0.971 0.961- 2 1.33 22 1.58
39 0.370 0.109 0.761- 16 1.23 15 1.40
40 0.651 0.543 0.536- 18 1.61
41 0.008 0.244 0.589-
42 0.060 0.336 0.362-
43 0.818 0.112 0.718- 14 1.04 1 1.69
44 0.544 0.048 0.226-
-----------------------------------------------------------------------------
| |
| 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)
0.660983370 0.159152330 0.712158980
0.953829980 0.008535030 0.787364440
0.650159780 0.470908280 0.070357190
0.838330540 0.419518020 0.819267290
0.559474920 0.377501480 0.520032320
0.250358000 0.878935870 0.457232880
0.929390780 0.848058070 0.354646730
0.625307510 0.133308530 0.263573590
0.293931740 0.855232920 0.484573600
0.270352730 0.212781430 0.895637540
0.702963430 0.042090640 0.688315280
0.505251360 0.306861920 0.009088750
0.784844300 0.034671130 0.967355920
0.834201390 0.145775600 0.825312110
0.224630000 0.134252760 0.655869620
0.320428790 0.136978210 0.934668140
0.218615920 0.777792680 0.311740140
0.467024410 0.525837930 0.655076260
0.265566620 0.407450450 0.766927890
0.431044670 0.720809500 0.028972800
0.948208490 0.346424940 0.056801250
0.749740580 0.966460480 0.887816900
0.151803200 0.478986210 0.577788540
0.040258150 0.115372960 0.006292300
0.034571830 0.496353750 0.347045290
0.152986850 0.074852090 0.863083340
0.788043030 0.736173140 0.730906940
0.184748670 0.493109880 0.545373520
0.452116980 0.207434000 0.497394090
0.581304900 0.186149870 0.878536480
0.773146310 0.846792850 0.990933380
0.173088320 0.023205090 0.856068390
0.232498940 0.256886510 0.835001110
0.645133490 0.027755250 0.591045610
0.109192210 0.097438340 0.142175580
0.294706970 0.987373450 0.206633380
0.710472340 0.939621140 0.305349330
0.949286940 0.971335460 0.960717720
0.370158080 0.109329940 0.761489180
0.650630510 0.543109470 0.535983810
0.008175240 0.244048970 0.588579790
0.060291890 0.335804720 0.362086530
0.817542450 0.111935290 0.717809800
0.543591220 0.048403460 0.225864510
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)
0.66098337 0.15915233 0.71215898
0.95382998 0.00853503 0.78736444
0.65015978 0.47090828 0.07035719
0.83833054 0.41951802 0.81926729
0.55947492 0.37750148 0.52003232
0.25035800 0.87893587 0.45723288
0.92939078 0.84805807 0.35464673
0.62530751 0.13330853 0.26357359
0.29393174 0.85523292 0.48457360
0.27035273 0.21278143 0.89563754
0.70296343 0.04209064 0.68831528
0.50525136 0.30686192 0.00908875
0.78484430 0.03467113 0.96735592
0.83420139 0.14577560 0.82531211
0.22463000 0.13425276 0.65586962
0.32042879 0.13697821 0.93466814
0.21861592 0.77779268 0.31174014
0.46702441 0.52583793 0.65507626
0.26556662 0.40745045 0.76692789
0.43104467 0.72080950 0.02897280
0.94820849 0.34642494 0.05680125
0.74974058 0.96646048 0.88781690
0.15180320 0.47898621 0.57778854
0.04025815 0.11537296 0.00629230
0.03457183 0.49635375 0.34704529
0.15298685 0.07485209 0.86308334
0.78804303 0.73617314 0.73090694
0.18474867 0.49310988 0.54537352
0.45211698 0.20743400 0.49739409
0.58130490 0.18614987 0.87853648
0.77314631 0.84679285 0.99093338
0.17308832 0.02320509 0.85606839
0.23249894 0.25688651 0.83500111
0.64513349 0.02775525 0.59104561
0.10919221 0.09743834 0.14217558
0.29470697 0.98737345 0.20663338
0.71047234 0.93962114 0.30534933
0.94928694 0.97133546 0.96071772
0.37015808 0.10932994 0.76148918
0.65063051 0.54310947 0.53598381
0.00817524 0.24404897 0.58857979
0.06029189 0.33580472 0.36208653
0.81754245 0.11193529 0.71780980
0.54359122 0.04840346 0.22586451
position of ions in cartesian coordinates (Angst):
5.06518166 4.03072374 3.85892601
7.30929452 0.21615988 4.26643658
4.98223941 11.92631728 0.38123958
6.42421076 10.62479728 4.43930632
4.28731226 9.56067798 2.81786273
1.91851839 22.26010563 2.47757580
7.12201449 21.47808829 1.92169941
4.79179398 3.37619849 1.42820776
2.25242832 21.65979998 2.62572505
2.07174001 5.38894505 4.85312844
5.38687906 1.06599597 3.72972583
3.87179170 7.77164636 0.04924857
6.01434036 0.87808797 5.24174381
6.39256867 3.69194200 4.47206096
1.72136215 3.40011225 3.55391480
2.45547786 3.46913754 5.06462082
1.67527566 19.69853297 1.68920447
3.57885476 13.31747658 3.54961587
2.03506357 10.31917159 4.15569847
3.30313841 18.25536556 0.15699288
7.26621648 8.77362732 0.30778496
5.74533704 24.47677141 4.81075129
1.16328310 12.13090055 3.13082232
0.30850223 2.92195866 0.03409565
0.26492739 12.57075434 1.88051002
1.17235353 1.89571900 4.67672928
6.03885254 18.64446818 3.96051427
1.41574753 12.48859944 2.95517732
3.46461763 5.25351497 2.69519454
4.45459758 4.71446884 4.76046413
5.92469749 21.44604508 5.36950134
1.32639310 0.58769675 4.63871786
1.78166263 6.50595913 4.52456206
4.94372245 0.70293501 3.20265747
0.83675082 2.46774289 0.77039686
2.25836898 25.00641747 1.11966983
5.44442059 23.79703292 1.65457504
7.27448075 24.60023613 5.20577386
2.83655838 2.76891193 4.12622812
4.98584666 13.75489906 2.90429795
0.06264768 6.18083302 3.18929611
0.46202278 8.50465750 1.96201293
6.26490955 2.83489554 3.88954572
4.16559388 1.22587571 1.22387621
--------------------------------------------------------------------------------------------------------
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 130172. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4315. kBytes
fftplans : 13813. kBytes
grid : 37078. kBytes
one-center: 135. kBytes
wavefun : 44831. 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 1440
Maximum index for augmentation-charges 1551 (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 : 900
total energy-change (2. order) : 0.1533231E+04 (-0.5955377E+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 = 5335.87632879
-Hartree energ DENC = -10974.52512912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 50.85750674
PAW double counting = 5642.42690935 -5222.73511433
entropy T*S EENTRO = 0.00973238
eigenvalues EBANDS = -326.31316260
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1533.23099498 eV
energy without entropy = 1533.22126260 energy(sigma->0) = 1533.22775086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.1077536E+04 (-0.1035199E+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 = 5335.87632879
-Hartree energ DENC = -10974.52512912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 50.85750674
PAW double counting = 5642.42690935 -5222.73511433
entropy T*S EENTRO = 0.00823271
eigenvalues EBANDS = -1403.84791006
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 455.69474784 eV
energy without entropy = 455.68651513 energy(sigma->0) = 455.69200361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1179
total energy-change (2. order) :-0.1769511E+03 (-0.1719358E+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 = 5335.87632879
-Hartree energ DENC = -10974.52512912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 50.85750674
PAW double counting = 5642.42690935 -5222.73511433
entropy T*S EENTRO = 0.01296614
eigenvalues EBANDS = -1580.80371661
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 278.74367473 eV
energy without entropy = 278.73070859 energy(sigma->0) = 278.73935268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1323
total energy-change (2. order) :-0.1095616E+02 (-0.1078864E+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 = 5335.87632879
-Hartree energ DENC = -10974.52512912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 50.85750674
PAW double counting = 5642.42690935 -5222.73511433
entropy T*S EENTRO = 0.02407176
eigenvalues EBANDS = -1591.77097847
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 267.78751848 eV
energy without entropy = 267.76344672 energy(sigma->0) = 267.77949456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1179
total energy-change (2. order) :-0.2592430E+00 (-0.2574226E+00)
number of electron 167.9999887 magnetization
augmentation part 1.7053840 magnetization
Broyden mixing:
rms(total) = 0.36573E+03 rms(broyden)= 0.36573E+03
rms(prec ) = 0.36574E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5335.87632879
-Hartree energ DENC = -10974.52512912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 50.85750674
PAW double counting = 5642.42690935 -5222.73511433
entropy T*S EENTRO = 0.02238583
eigenvalues EBANDS = -1592.02853556
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 267.52827547 eV
energy without entropy = 267.50588964 energy(sigma->0) = 267.52081353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1341
total energy-change (2. order) :-0.1366298E+02 (-0.8991467E+02)
number of electron 168.0000011 magnetization
augmentation part -2.0094976 magnetization
Broyden mixing:
rms(total) = 0.15676E+03 rms(broyden)= 0.15676E+03
rms(prec ) = 0.15694E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6662
1.6662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5335.87632879
-Hartree energ DENC = -11543.37016315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.41645405
PAW double counting = 9547672.08055932 -9547266.65233479
entropy T*S EENTRO = -0.01863753
eigenvalues EBANDS = -1045.10083375
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 253.86529670 eV
energy without entropy = 253.88393423 energy(sigma->0) = 253.87150921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1602
total energy-change (2. order) :-0.2236877E+04 (-0.3027848E+04)
number of electron 167.9999912 magnetization
augmentation part 0.0549316 magnetization
Broyden mixing:
rms(total) = 0.24420E+03 rms(broyden)= 0.24420E+03
rms(prec ) = 0.24513E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8305
1.1404 0.5206
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5335.87632879
-Hartree energ DENC = -10644.45455427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 56.64004931
PAW double counting = 27103338.10223328-27102937.08168964
entropy T*S EENTRO = 0.00139933
eigenvalues EBANDS = -4159.72948423
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1983.01179367 eV
energy without entropy = -1983.01319300 energy(sigma->0) = -1983.01226011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1476
total energy-change (2. order) : 0.2295260E+04 (-0.8472650E+03)
number of electron 167.9999868 magnetization
augmentation part 3.1574980 magnetization
Broyden mixing:
rms(total) = 0.55394E+02 rms(broyden)= 0.55394E+02
rms(prec ) = 0.56016E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7897
1.0398 0.6646 0.6646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5335.87632879
-Hartree energ DENC = -10797.54763934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.57591653
PAW double counting = 16475878.24037931-16475471.84535514
entropy T*S EENTRO = -0.00912774
eigenvalues EBANDS = -1712.67657105
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 312.24785512 eV
energy without entropy = 312.25698286 energy(sigma->0) = 312.25089770
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) :-0.2236941E+03 (-0.7826378E+03)
number of electron 167.9999921 magnetization
augmentation part -0.4642058 magnetization
Broyden mixing:
rms(total) = 0.95470E+02 rms(broyden)= 0.95470E+02
rms(prec ) = 0.96420E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6528
0.9486 0.9486 0.4952 0.2186
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5335.87632879
-Hartree energ DENC = -11654.47457722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 64.93684823
PAW double counting = 14797410.80393515-14797007.81179787
entropy T*S EENTRO = -0.00962108
eigenvalues EBANDS = -1088.40124353
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 88.55379624 eV
energy without entropy = 88.56341732 energy(sigma->0) = 88.55700326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1287
total energy-change (2. order) : 0.2419175E+03 (-0.1914040E+03)
number of electron 167.9999973 magnetization
augmentation part -0.5506325 magnetization
Broyden mixing:
rms(total) = 0.12596E+03 rms(broyden)= 0.12596E+03
rms(prec ) = 0.12614E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6431
1.3030 0.8552 0.4184 0.3194 0.3194
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5335.87632879
-Hartree energ DENC = -11169.05421434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 61.95290070
PAW double counting = 15609887.45057934-15609483.46802394
entropy T*S EENTRO = -0.07990764
eigenvalues EBANDS = -1329.84033524
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 330.47125143 eV
energy without entropy = 330.55115907 energy(sigma->0) = 330.49788731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1206
total energy-change (2. order) :-0.2050995E+02 (-0.5865845E+02)
number of electron 167.9999888 magnetization
augmentation part 1.9413284 magnetization
Broyden mixing:
rms(total) = 0.11637E+03 rms(broyden)= 0.11637E+03
rms(prec ) = 0.11644E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5614
1.3550 0.8637 0.4199 0.3301 0.3301 0.0695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5335.87632879
-Hartree energ DENC = -11198.19559431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 60.40739251
PAW double counting = 17365153.95968126-17364750.36958497
entropy T*S EENTRO = -0.00131895
eigenvalues EBANDS = -1319.34952849
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 309.96129960 eV
energy without entropy = 309.96261855 energy(sigma->0) = 309.96173925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1116
total energy-change (2. order) :-0.4288895E+01 (-0.4694280E+01)
number of electron 167.9999880 magnetization
augmentation part 2.1487526 magnetization
Broyden mixing:
rms(total) = 0.12002E+03 rms(broyden)= 0.12002E+03
rms(prec ) = 0.12009E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6044
1.6399 0.8537 0.4417 0.4020 0.4020 0.3318 0.1601
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5335.87632879
-Hartree energ DENC = -11187.23436229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 59.75885127
PAW double counting = 17147763.80448924-17147359.94102292
entropy T*S EENTRO = -0.03442412
eigenvalues EBANDS = -1334.19137935
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 305.67240438 eV
energy without entropy = 305.70682850 energy(sigma->0) = 305.68387909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1116
total energy-change (2. order) :-0.2074879E+02 (-0.3911967E+01)
number of electron 167.9999876 magnetization
augmentation part 2.3907807 magnetization
Broyden mixing:
rms(total) = 0.12188E+03 rms(broyden)= 0.12188E+03
rms(prec ) = 0.12195E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6572
1.5829 0.7377 0.7377 0.8553 0.4316 0.4316 0.2917 0.1887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5335.87632879
-Hartree energ DENC = -11134.40093203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 58.20418071
PAW double counting = 17253811.73768624-17253407.76302052
entropy T*S EENTRO = 0.03503901
eigenvalues EBANDS = -1406.39958807
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 284.92361791 eV
energy without entropy = 284.88857890 energy(sigma->0) = 284.91193824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) :-0.3865405E+00 (-0.4311657E+00)
number of electron 167.9999875 magnetization
augmentation part 2.4899898 magnetization
Broyden mixing:
rms(total) = 0.12180E+03 rms(broyden)= 0.12180E+03
rms(prec ) = 0.12187E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5729
1.5779 0.6925 0.6925 0.8510 0.4235 0.4235 0.2971 0.1871 0.0110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5335.87632879
-Hartree energ DENC = -11134.50662284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 58.21842094
PAW double counting = 17255632.02674988-17255228.05212141
entropy T*S EENTRO = 0.03692307
eigenvalues EBANDS = -1406.69652484
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 284.53707737 eV
energy without entropy = 284.50015430 energy(sigma->0) = 284.52476968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1188
total energy-change (2. order) : 0.2445380E+01 (-0.7082423E+00)
number of electron 167.9999875 magnetization
augmentation part 2.5742852 magnetization
Broyden mixing:
rms(total) = 0.11797E+03 rms(broyden)= 0.11797E+03
rms(prec ) = 0.11804E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5472
1.5645 0.8717 0.7158 0.7158 0.4319 0.4319 0.2866 0.1899 0.1942 0.0692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5335.87632879
-Hartree energ DENC = -11130.32003674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 57.73971799
PAW double counting = 17552021.11872172-17551616.61754421
entropy T*S EENTRO = 0.00081470
eigenvalues EBANDS = -1408.44946836
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 286.98245765 eV
energy without entropy = 286.98164295 energy(sigma->0) = 286.98218609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1089
total energy-change (2. order) :-0.4896874E+01 (-0.9032595E+00)
number of electron 167.9999873 magnetization
augmentation part 2.7123163 magnetization
Broyden mixing:
rms(total) = 0.11593E+03 rms(broyden)= 0.11593E+03
rms(prec ) = 0.11599E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5885
1.3987 0.9421 0.9421 0.6248 0.8428 0.4596 0.4596 0.2917 0.1960 0.1581
0.1581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5335.87632879
-Hartree energ DENC = -11104.66232140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 56.99944411
PAW double counting = 17671614.67317348-17671209.61788366
entropy T*S EENTRO = 0.01908998
eigenvalues EBANDS = -1438.83617116
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 282.08558391 eV
energy without entropy = 282.06649393 energy(sigma->0) = 282.07922058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1098
total energy-change (2. order) :-0.1629136E+01 (-0.1184769E+01)
number of electron 167.9999871 magnetization
augmentation part 2.8380529 magnetization
Broyden mixing:
rms(total) = 0.10835E+03 rms(broyden)= 0.10835E+03
rms(prec ) = 0.10841E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5805
1.4119 0.8431 0.8431 0.6191 0.6191 0.8298 0.4768 0.4768 0.2938 0.2308
0.1736 0.1487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5335.87632879
-Hartree energ DENC = -11106.11221676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 56.90713175
PAW double counting = 17991546.96996152-17991140.80805741
entropy T*S EENTRO = -0.04706644
eigenvalues EBANDS = -1439.96355761
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 280.45644761 eV
energy without entropy = 280.50351405 energy(sigma->0) = 280.47213643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1116
total energy-change (2. order) :-0.1934373E+02 (-0.1574479E+01)
number of electron 167.9999875 magnetization
augmentation part 2.9779172 magnetization
Broyden mixing:
rms(total) = 0.10209E+03 rms(broyden)= 0.10209E+03
rms(prec ) = 0.10216E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6938
1.1824 1.3557 1.3557 1.3112 0.8268 0.5369 0.5369 0.5134 0.5134 0.2998
0.2664 0.1812 0.1395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5335.87632879
-Hartree energ DENC = -11104.99089544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 56.77906141
PAW double counting = 18109449.58644210-18109042.52649791
entropy T*S EENTRO = -0.03437419
eigenvalues EBANDS = -1461.21127520
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 261.11271333 eV
energy without entropy = 261.14708752 energy(sigma->0) = 261.12417139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1089
total energy-change (2. order) :-0.1020149E+03 (-0.2824741E+02)
number of electron 167.9999892 magnetization
augmentation part 3.6671791 magnetization
Broyden mixing:
rms(total) = 0.71599E+02 rms(broyden)= 0.71599E+02
rms(prec ) = 0.71685E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7181
1.3509 1.6587 1.6587 1.1662 0.8661 0.5763 0.5763 0.5238 0.5238 0.2784
0.2784 0.2754 0.1819 0.1390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5335.87632879
-Hartree energ DENC = -11081.60037817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 62.74497862
PAW double counting = 18492660.37940712-18492251.45234101
entropy T*S EENTRO = 0.02177581
eigenvalues EBANDS = -1594.50589428
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 159.09780066 eV
energy without entropy = 159.07602485 energy(sigma->0) = 159.09054205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1071
total energy-change (2. order) :-0.5965232E+02 (-0.7246279E+01)
number of electron 167.9999893 magnetization
augmentation part 3.7529885 magnetization
Broyden mixing:
rms(total) = 0.60441E+02 rms(broyden)= 0.60441E+02
rms(prec ) = 0.60544E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6793
1.6659 1.6659 1.2955 1.1770 0.8475 0.5539 0.5539 0.5201 0.5201 0.2911
0.2911 0.2644 0.1817 0.1391 0.2219
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5335.87632879
-Hartree energ DENC = -11110.22218615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 66.37246640
PAW double counting = 18430837.74820511-18430428.91734734
entropy T*S EENTRO = 0.01171477
eigenvalues EBANDS = -1629.05762842
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 99.44547691 eV
energy without entropy = 99.43376214 energy(sigma->0) = 99.44157199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1035
total energy-change (2. order) : 0.2833301E+02 (-0.1252550E+01)
number of electron 167.9999893 magnetization
augmentation part 3.7024749 magnetization
Broyden mixing:
rms(total) = 0.60179E+02 rms(broyden)= 0.60179E+02
rms(prec ) = 0.60284E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6983
1.4213 1.5274 1.5274 1.2208 0.7702 0.7702 0.8240 0.4786 0.4786 0.4813
0.4813 0.3049 0.3049 0.2614 0.1814 0.1392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5335.87632879
-Hartree energ DENC = -11079.72981979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 64.17264991
PAW double counting = 18400266.93239946-18399857.86293355
entropy T*S EENTRO = 0.03195699
eigenvalues EBANDS = -1629.27601567
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 127.77848992 eV
energy without entropy = 127.74653292 energy(sigma->0) = 127.76783759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1674
total energy-change (2. order) :-0.2092485E+05 (-0.2030814E+05)
number of electron 167.9999881 magnetization
augmentation part 2.7285630 magnetization
Broyden mixing:
rms(total) = 0.20292E+04 rms(broyden)= 0.20292E+04
rms(prec ) = 0.20292E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6575
1.4221 1.5135 1.5135 1.1751 0.7945 0.7945 0.8663 0.4798 0.4798 0.4719
0.4719 0.3059 0.3059 0.2617 0.1814 0.1392 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5335.87632879
-Hartree energ DENC = -11046.63765059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 65.55205870
PAW double counting = 18390620.09272777-18390214.97730081
entropy T*S EENTRO = -0.00314067
eigenvalues EBANDS = -22584.60567354
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -20797.06872659 eV
energy without entropy = -20797.06558592 energy(sigma->0) = -20797.06767970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 918
total energy-change (2. order) : 0.2090823E+05 (-0.8473961E+03)
number of electron 167.9999894 magnetization
augmentation part 4.2329670 magnetization
Broyden mixing:
rms(total) = 0.41931E+02 rms(broyden)= 0.41918E+02
rms(prec ) = 0.42126E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6501
1.4711 1.5326 1.5326 0.8909 0.8909 1.0681 0.9337 0.5184 0.5184 0.4970
0.4970 0.2940 0.2940 0.2522 0.1393 0.1805 0.1913 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5335.87632879
-Hartree energ DENC = -11046.08337780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 67.84819275
PAW double counting = 18374456.36155147-18374047.49661687
entropy T*S EENTRO = 0.03505184
eigenvalues EBANDS = -1683.01368759
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 111.16136635 eV
energy without entropy = 111.12631451 energy(sigma->0) = 111.14968241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 963
total energy-change (2. order) : 0.1936809E+03 (-0.4283440E+03)
number of electron 167.9999900 magnetization
augmentation part 2.5464815 magnetization
Broyden mixing:
rms(total) = 0.45526E+02 rms(broyden)= 0.45525E+02
rms(prec ) = 0.45931E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6399
1.5028 1.4873 1.4873 0.9836 0.9836 1.0214 1.0214 0.5245 0.5245 0.4985
0.4985 0.2951 0.2951 0.2583 0.1814 0.1392 0.2279 0.2279 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5335.87632879
-Hartree energ DENC = -11055.49453007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 72.23624181
PAW double counting = 17916810.89842929-17916328.68636798
entropy T*S EENTRO = -0.01778400
eigenvalues EBANDS = -1557.60394778
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 304.84229382 eV
energy without entropy = 304.86007782 energy(sigma->0) = 304.84822182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1062
total energy-change (2. order) :-0.3062860E+03 (-0.1502402E+03)
number of electron 167.9999899 magnetization
augmentation part 4.8310089 magnetization
Broyden mixing:
rms(total) = 0.49762E+02 rms(broyden)= 0.49761E+02
rms(prec ) = 0.50059E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6770
1.5875 1.6830 1.6830 1.1712 1.1712 1.0404 1.0404 0.5441 0.5441 0.5138
0.5138 0.3325 0.3325 0.3016 0.3016 0.2605 0.1392 0.1812 0.1982 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5335.87632879
-Hartree energ DENC = -11098.87227164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 78.72828058
PAW double counting = 17829567.43733407-17829122.74393073
entropy T*S EENTRO = -0.04278194
eigenvalues EBANDS = -1789.46056352
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1.44368062 eV
energy without entropy = -1.40089868 energy(sigma->0) = -1.42941997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1161
total energy-change (2. order) :-0.1682644E+03 (-0.4621298E+02)
number of electron 167.9999919 magnetization
augmentation part 4.3489138 magnetization
Broyden mixing:
rms(total) = 0.55584E+02 rms(broyden)= 0.55584E+02
rms(prec ) = 0.55796E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6872
1.9693 1.9693 1.6326 1.2375 1.0576 1.0576 0.9918 0.5523 0.5523 0.5052
0.5052 0.3733 0.3733 0.1392 0.1813 0.2830 0.2830 0.2564 0.2556 0.2556
0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5335.87632879
-Hartree energ DENC = -11102.69586190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 82.64754467
PAW double counting = 17212277.09750300-17211872.30590171
entropy T*S EENTRO = -0.00624083
eigenvalues EBANDS = -1917.95542154
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.70812575 eV
energy without entropy = -169.70188492 energy(sigma->0) = -169.70604548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1602
total energy-change (2. order) :-0.4329080E+04 (-0.2783020E+04)
number of electron 167.9989251 magnetization
augmentation part 1.5537654 magnetization
Broyden mixing:
rms(total) = 0.30707E+03 rms(broyden)= 0.30707E+03
rms(prec ) = 0.30712E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6593
1.9987 1.9987 1.6383 1.2556 1.0525 1.0525 0.9927 0.5559 0.5559 0.5061
0.5061 0.3704 0.3704 0.2855 0.2855 0.2503 0.2503 0.1392 0.2573 0.1813
0.0001 0.0012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5335.87632879
-Hartree energ DENC = -11089.22068126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 83.00032277
PAW double counting = 16650252.38550521-16650128.63003040
entropy T*S EENTRO = -0.03974331
eigenvalues EBANDS = -5979.79401581
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4498.78839025 eV
energy without entropy = -4498.74864694 energy(sigma->0) = -4498.77514248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.2542355E+05 (-0.3469752E+05)
number of electron 168.0000991 magnetization
augmentation part 2.9379027 magnetization
Broyden mixing:
rms(total) = 0.65413E+02 rms(broyden)= 0.65412E+02
rms(prec ) = 0.65592E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6404
2.0687 2.0687 1.6444 1.2819 1.0152 1.0152 1.0058 0.5772 0.5772 0.5018
0.5018 0.3755 0.3755 0.2926 0.2926 0.2615 0.2576 0.2576 0.1813 0.1392
0.0369 0.0001 0.0011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5335.87632879
-Hartree energ DENC = -11094.84086075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 84.60913234
PAW double counting = 16618127.44079009-16596925.81160909
entropy T*S EENTRO = 0.00190307
eigenvalues EBANDS = -1630.14699308
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 20924.76261513 eV
energy without entropy = 20924.76071205 energy(sigma->0) = 20924.76198077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1296
total energy-change (2. order) :-0.2103092E+05 (-0.1646763E+03)
number of electron 167.9999454 magnetization
augmentation part 4.2562379 magnetization
Broyden mixing:
rms(total) = 0.57351E+02 rms(broyden)= 0.57350E+02
rms(prec ) = 0.57570E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6185
2.0774 2.0774 1.6469 1.2690 1.0161 1.0161 1.0090 0.5741 0.5741 0.5013
0.5013 0.3630 0.3630 0.2976 0.2976 0.2623 0.2532 0.2532 0.1813 0.1392
0.0851 0.0851 0.0001 0.0011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5335.87632879
-Hartree energ DENC = -11101.50781427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 84.81247663
PAW double counting = 16791026.89329734-16790601.52711508
entropy T*S EENTRO = -0.00797309
eigenvalues EBANDS = -1878.33145407
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -106.15832998 eV
energy without entropy = -106.15035689 energy(sigma->0) = -106.15567229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1215
total energy-change (2. order) :-0.6115760E+02 (-0.7902045E+02)
number of electron 167.9999705 magnetization
augmentation part 4.1826222 magnetization
Broyden mixing:
rms(total) = 0.72863E+02 rms(broyden)= 0.72862E+02
rms(prec ) = 0.73027E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6075
1.9988 1.9988 1.6293 1.2761 1.0089 1.0089 1.0261 0.5745 0.5745 0.3334
0.4990 0.4990 0.3624 0.3624 0.2903 0.2903 0.3039 0.3039 0.2635 0.1813
0.1392 0.1309 0.1309 0.0001 0.0011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5335.87632879
-Hartree energ DENC = -11157.11915322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 92.40975569
PAW double counting = 15575704.04701149-15575231.01384806
entropy T*S EENTRO = 0.02590591
eigenvalues EBANDS = -1939.17585934
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -167.31593496 eV
energy without entropy = -167.34184087 energy(sigma->0) = -167.32457026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.3378335E+03 (-0.3863011E+02)
number of electron 168.0000294 magnetization
augmentation part 4.8781070 magnetization
Broyden mixing:
rms(total) = 0.74799E+02 rms(broyden)= 0.74798E+02
rms(prec ) = 0.75020E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5973
1.9907 1.9907 1.6281 1.3078 1.0116 1.0116 1.0032 0.5681 0.5681 0.4957
0.4957 0.2853 0.2853 0.3829 0.3829 0.3203 0.3203 0.3307 0.2875 0.2641
0.1813 0.1392 0.1383 0.1383 0.0001 0.0011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5335.87632879
-Hartree energ DENC = -11177.08518451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 100.61158218
PAW double counting = 14840220.70433026-14839822.44520270
entropy T*S EENTRO = -0.02320376
eigenvalues EBANDS = -2190.42204648
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -505.14947244 eV
energy without entropy = -505.12626868 energy(sigma->0) = -505.14173786
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1017
total energy-change (2. order) :-0.6622508E+10 (-0.8640613E+10)
number of electron 168.0788898 magnetization
augmentation part -2.7671725 magnetization
Broyden mixing:
rms(total) = 0.65667E+03 rms(broyden)= 0.65667E+03
rms(prec ) = 0.65670E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5958
2.1411 2.1411 1.6648 1.2166 1.0152 1.0152 1.0020 0.4471 0.4471 0.5459
0.5459 0.4845 0.4845 0.3922 0.3922 0.3309 0.3309 0.3359 0.2829 0.2643
0.1813 0.1392 0.1417 0.1417 0.0013 0.0001 0.0011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5335.87632879
-Hartree energ DENC = -11188.54967188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 101.81035271
PAW double counting = 14994203.76436201263299110.99753490
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = ******************
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1305
total energy-change (2. order) : 0.6622509E+10 (-0.4950534E+04)
number of electron 168.0043688 magnetization
augmentation part 4.1832373 magnetization
Broyden mixing:
rms(total) = 0.46241E+02 rms(broyden)= 0.46224E+02
rms(prec ) = 0.46502E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5716
2.0531 2.0531 1.6596 1.1712 1.1712 0.9878 0.9878 0.5835 0.5835 0.4222
0.4222 0.4961 0.4961 0.3560 0.3560 0.3292 0.3292 0.3331 0.2863 0.2649
0.1813 0.1392 0.1400 0.1400 0.0590 0.0025 0.0011 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5335.87632879
-Hartree energ DENC = -11206.56330014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 111.57104969
PAW double counting = 13775079.44369240-13774502.33585706
entropy T*S EENTRO = -0.01620615
eigenvalues EBANDS = -1190.75155918
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 654.85807212 eV
energy without entropy = 654.87427828 energy(sigma->0) = 654.86347417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1674
total energy-change (2. order) :-0.6444486E+06 (-0.6408610E+06)
number of electron 168.2778716 magnetization
augmentation part 2.4526092 magnetization
Broyden mixing:
rms(total) = 0.20645E+04 rms(broyden)= 0.20645E+04
rms(prec ) = 0.20645E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5519
2.0535 2.0535 1.6597 1.1709 1.1709 0.9879 0.9879 0.5834 0.5834 0.4224
0.4224 0.4960 0.4960 0.3560 0.3560 0.3292 0.3292 0.3332 0.2863 0.2649
0.1813 0.1392 0.1400 0.1400 0.0590 0.0025 0.0011 0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5335.87632879
-Hartree energ DENC = -11578.38788647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 171.62480984
PAW double counting = 14427407.75739565-14426892.40973219
entropy T*S EENTRO = -0.01865214
eigenvalues EBANDS = -645265.81988326
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -643793.74369602 eV
energy without entropy = -643793.72504387 energy(sigma->0) = -643793.73747864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 1332
total energy-change (2. order) : 0.3851141E+06 (-0.1193349E+05)
number of electron 169.7788362 magnetization
augmentation part 3.5444908 magnetization
Broyden mixing:
rms(total) = 0.20960E+04 rms(broyden)= 0.20960E+04
rms(prec ) = 0.20960E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5338
2.0514 2.0514 1.6598 1.1725 1.1725 0.9924 0.9924 0.5826 0.5826 0.4222
0.4222 0.4960 0.4960 0.3552 0.3552 0.3276 0.3276 0.3321 0.2873 0.2649
0.1813 0.1392 0.1400 0.1400 0.0624 0.0024 0.0012 0.0012 0.0011 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5335.87632879
-Hartree energ DENC = -11579.45900860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 176.27994226
PAW double counting = 14434531.09790003-14433869.01591779
entropy T*S EENTRO = -0.02378816
eigenvalues EBANDS = -260302.05626011
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -258679.66687982 eV
energy without entropy = -258679.64309166 energy(sigma->0) = -258679.65895043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 1422
total energy-change (2. order) : 0.2562013E+06 (-0.1075784E+04)
number of electron 171.6593413 magnetization
augmentation part 3.3933812 magnetization
Broyden mixing:
rms(total) = 0.16752E+04 rms(broyden)= 0.16752E+04
rms(prec ) = 0.16752E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5167
2.0521 2.0521 1.6607 1.1703 1.1703 0.9962 0.9962 0.5835 0.5835 0.4217
0.4217 0.4966 0.4966 0.3540 0.3540 0.3246 0.3246 0.3304 0.2884 0.2649
0.1813 0.1392 0.1400 0.1400 0.0681 0.0024 0.0017 0.0017 0.0001 0.0011
0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5335.87632879
-Hartree energ DENC = -11586.94056077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 183.11891965
PAW double counting = 14364055.28607647-14363587.06765568
entropy T*S EENTRO = -0.02608163
eigenvalues EBANDS = -3906.28774499
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2478.40679440 eV
energy without entropy = -2478.38071277 energy(sigma->0) = -2478.39810052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 1611
total energy-change (2. order) :-0.9990197E+10 (-0.8616205E+10)
number of electron 167.8591510 magnetization
augmentation part 1.0162968 magnetization
Broyden mixing:
rms(total) = 0.16294E+04 rms(broyden)= 0.16294E+04
rms(prec ) = 0.16294E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5006
2.0568 2.0568 1.6609 1.1793 1.1793 0.9871 0.9871 0.5873 0.5873 0.4131
0.4131 0.4970 0.4970 0.3535 0.3535 0.3218 0.3218 0.3283 0.2898 0.2649
0.1813 0.1392 0.1399 0.1399 0.0754 0.0024 0.0016 0.0016 0.0002 0.0001
0.0009 0.0011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5335.87632879
-Hartree energ DENC = -11591.13304792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 187.25042122
PAW double counting = 14352287.03997657-14344807.33500253
entropy T*S EENTRO = 0.00742399
eigenvalues EBANDS = ******************
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 1341
total energy-change (2. order) : 0.9990162E+10 (-0.3902945E+05)
number of electron 167.4126202 magnetization
augmentation part 2.1266858 magnetization
Broyden mixing:
rms(total) = 0.21868E+04 rms(broyden)= 0.21868E+04
rms(prec ) = 0.21868E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4855
2.0570 2.0570 1.6608 1.1808 1.1808 0.9854 0.9854 0.5876 0.5876 0.4133
0.4133 0.4970 0.4970 0.3536 0.3536 0.3221 0.3221 0.3285 0.2896 0.2649
0.1813 0.1392 0.1399 0.1399 0.0751 0.0024 0.0016 0.0016 0.0011 0.0009
0.0002 0.0000 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5335.87632879
-Hartree energ DENC = -11600.18912290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 176.30889396
PAW double counting = 14281890.34264355-14281514.58650035
entropy T*S EENTRO = -0.01315559
eigenvalues EBANDS = -38799.23712480
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -37483.86411358 eV
energy without entropy = -37483.85095799 energy(sigma->0) = -37483.85972838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 1116
total energy-change (2. order) :-0.2298358E+10 (-0.1857928E+10)
number of electron 170.9521025 magnetization
augmentation part 2.6062057 magnetization
Broyden mixing:
rms(total) = 0.59585E+03 rms(broyden)= 0.59585E+03
rms(prec ) = 0.59590E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4711
2.0547 2.0547 1.6610 1.1815 1.1815 0.9857 0.9857 0.5873 0.5873 0.4146
0.4146 0.4970 0.4970 0.3541 0.3541 0.3215 0.3215 0.3284 0.2898 0.2649
0.1813 0.1392 0.1395 0.1395 0.0697 0.0055 0.0024 0.0010 0.0010 0.0011
0.0005 0.0005 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5335.87632879
-Hartree energ DENC = -11592.16586505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 176.32982827
PAW double counting = 14301384.89792589-14298872.41867709
entropy T*S EENTRO = -0.00682022
eigenvalues EBANDS = ******************
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 1305
total energy-change (2. order) : 0.2298389E+10 (-0.2569862E+04)
number of electron 178.5793345 magnetization
augmentation part 7.2882646 magnetization
Broyden mixing:
rms(total) = 0.21096E+03 rms(broyden)= 0.21096E+03
rms(prec ) = 0.21135E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4614
2.0798 2.0798 1.6626 1.1867 1.1867 0.9789 0.9789 0.5887 0.5887 0.4142
0.4142 0.4951 0.4951 0.3518 0.3518 0.3219 0.3219 0.3284 0.2908 0.2650
0.1813 0.1392 0.1389 0.1389 0.0403 0.0615 0.0615 0.0024 0.0011 0.0010
0.0010 0.0004 0.0004 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5335.87632879
-Hartree energ DENC = -12046.81045884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 240.37133159
PAW double counting = 15430972.81015253-15430632.04800319
entropy T*S EENTRO = -0.01070566
eigenvalues EBANDS = -7063.99089080
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -6166.16832181 eV
energy without entropy = -6166.15761615 energy(sigma->0) = -6166.16475325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) :-0.6610088E+04 (-0.7127888E+04)
number of electron 180.1537537 magnetization
augmentation part 5.3850506 magnetization
Broyden mixing:
rms(total) = 0.17338E+03 rms(broyden)= 0.17338E+03
rms(prec ) = 0.17397E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4522
2.0532 2.0532 1.6628 1.1708 1.1708 0.9895 0.9895 0.5935 0.5935 0.4977
0.4977 0.4047 0.4047 0.3482 0.3482 0.3170 0.3170 0.3219 0.2947 0.2649
0.1813 0.1392 0.1128 0.1128 0.1407 0.1407 0.0773 0.0726 0.0024 0.0011
0.0010 0.0010 0.0004 0.0004 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5335.87632879
-Hartree energ DENC = -12781.30641110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.62432365
PAW double counting = 17102186.67225919-17101875.29704263
entropy T*S EENTRO = -0.00657464
eigenvalues EBANDS = -13004.45333544
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -12776.25652842 eV
energy without entropy = -12776.24995378 energy(sigma->0) = -12776.25433687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 1413
total energy-change (2. order) :-0.4871999E+04 (-0.1071269E+04)
number of electron 177.0884369 magnetization
augmentation part 5.1829093 magnetization
Broyden mixing:
rms(total) = 0.18596E+03 rms(broyden)= 0.18596E+03
rms(prec ) = 0.18645E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4513
1.8544 1.8544 1.6239 1.1133 1.1133 1.0383 1.0383 0.4738 0.4738 0.6140
0.6140 0.4910 0.4910 0.3422 0.3422 0.3794 0.3794 0.3112 0.3112 0.3171
0.2928 0.2640 0.1813 0.1392 0.1467 0.1467 0.1412 0.1412 0.0608 0.0024
0.0010 0.0010 0.0011 0.0004 0.0004 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5335.87632879
-Hartree energ DENC = -13158.47161853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.50851798
PAW double counting = 19285715.40277700-19285427.92012010
entropy T*S EENTRO = -0.00407305
eigenvalues EBANDS = -17509.28171278
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -17648.25597692 eV
energy without entropy = -17648.25190388 energy(sigma->0) = -17648.25461924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 1143
total energy-change (2. order) : 0.1338599E+05 (-0.1267110E+04)
number of electron 180.4717850 magnetization
augmentation part 2.5556379 magnetization
Broyden mixing:
rms(total) = 0.87743E+02 rms(broyden)= 0.87738E+02
rms(prec ) = 0.88115E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4406
1.8467 1.8467 1.6206 1.1130 1.1130 1.0386 1.0386 0.6131 0.6131 0.4836
0.4836 0.4898 0.4898 0.3509 0.3509 0.3816 0.3816 0.3122 0.3122 0.3176
0.2928 0.2640 0.1813 0.1392 0.1440 0.1440 0.1403 0.1403 0.0606 0.0341
0.0024 0.0011 0.0010 0.0010 0.0004 0.0004 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5335.87632879
-Hartree energ DENC = -11426.90312747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 127.21937607
PAW double counting = 21226706.94099474-21226291.86322470
entropy T*S EENTRO = -0.01280689
eigenvalues EBANDS = -5741.15472561
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4262.26326131 eV
energy without entropy = -4262.25045442 energy(sigma->0) = -4262.25899235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 1251
total energy-change (2. order) : 0.3597610E+04 (-0.7712781E+03)
number of electron 186.9874452 magnetization
augmentation part -0.0247127 magnetization
Broyden mixing:
rms(total) = 0.19575E+03 rms(broyden)= 0.19575E+03
rms(prec ) = 0.19585E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4641
1.9890 1.9890 1.6633 1.0907 1.0907 1.0140 1.0140 0.6569 0.6569 0.6452
0.6452 0.5094 0.5094 0.3505 0.3876 0.3876 0.3848 0.3848 0.3111 0.3111
0.3091 0.3091 0.2644 0.2159 0.1813 0.1392 0.1589 0.1589 0.1520 0.1520
0.0609 0.0024 0.0011 0.0010 0.0010 0.0004 0.0004 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5335.87632879
-Hartree energ DENC = -11311.18275619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 114.53713045
PAW double counting = 18616072.67806982-18615676.63467557
entropy T*S EENTRO = 0.01565899
eigenvalues EBANDS = -2227.57742089
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -664.65374082 eV
energy without entropy = -664.66939981 energy(sigma->0) = -664.65896049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 1386
total energy-change (2. order) :-0.3218647E+04 (-0.4046519E+02)
number of electron 180.8118070 magnetization
augmentation part 0.0291218 magnetization
Broyden mixing:
rms(total) = 0.83170E+02 rms(broyden)= 0.83169E+02
rms(prec ) = 0.83524E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4551
1.9877 1.9877 1.6641 1.0945 1.0945 1.0119 1.0119 0.6804 0.6804 0.6457
0.6457 0.5089 0.5089 0.3554 0.3910 0.3910 0.3835 0.3835 0.3113 0.3113
0.3077 0.3077 0.2642 0.2063 0.1813 0.1392 0.1588 0.1588 0.1527 0.1527
0.0609 0.0570 0.0024 0.0011 0.0010 0.0010 0.0004 0.0004 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5335.87632879
-Hartree energ DENC = -11162.94015874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 129.66970684
PAW double counting = 22494104.24715073-22493716.98418948
entropy T*S EENTRO = -0.00481401
eigenvalues EBANDS = -5600.79834172
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3883.30039383 eV
energy without entropy = -3883.29557981 energy(sigma->0) = -3883.29878915
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 1323
total energy-change (2. order) :-0.9539979E+04 (-0.5337974E+04)
number of electron 180.0961416 magnetization
augmentation part 1.4677085 magnetization
Broyden mixing:
rms(total) = 0.14076E+03 rms(broyden)= 0.14076E+03
rms(prec ) = 0.14086E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4877
1.8353 1.8353 1.6741 1.1641 1.1641 1.1160 1.1160 1.0036 1.0036 0.6380
0.6380 0.5195 0.5195 0.3782 0.4813 0.4813 0.4248 0.4248 0.3746 0.3746
0.3635 0.3241 0.3060 0.3060 0.2663 0.2519 0.1813 0.1392 0.1606 0.1606
0.1512 0.1512 0.0609 0.0024 0.0011 0.0010 0.0010 0.0001 0.0001 0.0004
0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5335.87632879
-Hartree energ DENC = -10998.27015912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 92.68245952
PAW double counting = 18558997.32649050-18558597.45939836
entropy T*S EENTRO = -0.02284052
eigenvalues EBANDS = -15281.04628309
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -13423.27947852 eV
energy without entropy = -13423.25663800 energy(sigma->0) = -13423.27186501
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 1224
total energy-change (2. order) : 0.4564514E+04 (-0.6946374E+04)
number of electron 176.6974403 magnetization
augmentation part 2.6214216 magnetization
Broyden mixing:
rms(total) = 0.16104E+03 rms(broyden)= 0.16104E+03
rms(prec ) = 0.16111E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4818
1.6763 1.7543 1.7543 1.3322 1.3322 1.1258 1.1258 0.9446 0.9446 0.6584
0.6584 0.3790 0.5245 0.5245 0.4810 0.4810 0.4274 0.4274 0.3754 0.3754
0.3786 0.3166 0.3055 0.3055 0.2663 0.2497 0.1813 0.1392 0.1606 0.1606
0.1512 0.1512 0.0975 0.0609 0.0024 0.0011 0.0010 0.0010 0.0004 0.0004
0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5335.87632879
-Hartree energ DENC = -10984.55494061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 86.86692789
PAW double counting = 17677195.80861464-17676790.94014498
entropy T*S EENTRO = 0.00935507
eigenvalues EBANDS = -10729.46571301
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -8858.76564846 eV
energy without entropy = -8858.77500352 energy(sigma->0) = -8858.76876681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 1116
total energy-change (2. order) :-0.1206508E+05 (-0.3827874E+03)
number of electron 169.4207246 magnetization
augmentation part 3.0886264 magnetization
Broyden mixing:
rms(total) = 0.17456E+03 rms(broyden)= 0.17456E+03
rms(prec ) = 0.17463E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4767
1.6774 1.7804 1.7804 1.3405 1.3405 1.0514 1.0514 0.9959 0.9959 0.6553
0.6553 0.5394 0.5394 0.3797 0.4793 0.4793 0.4341 0.4341 0.3664 0.3664
0.3709 0.3168 0.3069 0.3069 0.2664 0.2503 0.1813 0.1392 0.1512 0.1512
0.1609 0.1609 0.1626 0.1626 0.0609 0.0024 0.0011 0.0010 0.0010 0.0004
0.0004 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5335.87632879
-Hartree energ DENC = -10952.71612999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 77.35851039
PAW double counting = 18229584.75744022-18229178.86997513
entropy T*S EENTRO = 0.00259588
eigenvalues EBANDS = -22817.89273278
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -20923.85003885 eV
energy without entropy = -20923.85263473 energy(sigma->0) = -20923.85090414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 1278
total energy-change (2. order) :-0.8431811E+05 (-0.6822704E+05)
number of electron 165.4434473 magnetization
augmentation part 3.0679988 magnetization
Broyden mixing:
rms(total) = 0.22045E+03 rms(broyden)= 0.22045E+03
rms(prec ) = 0.22050E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4651
1.7617 1.7617 1.6755 1.3359 1.3359 1.0542 1.0542 1.0022 1.0022 0.6496
0.6496 0.5367 0.5367 0.3797 0.4802 0.4802 0.4336 0.4336 0.3665 0.3665
0.3699 0.3184 0.3060 0.3060 0.2663 0.2505 0.1813 0.1392 0.1512 0.1512
0.1555 0.1555 0.1607 0.1607 0.0609 0.0269 0.0024 0.0011 0.0010 0.0010
0.0004 0.0004 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5335.87632879
-Hartree energ DENC = -10931.16071537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 59.57004823
PAW double counting = 17940822.38558863-17940415.65090692
entropy T*S EENTRO = -0.00409209
eigenvalues EBANDS = -107140.60978697
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105241.95961193 eV
energy without entropy = -105241.95551984 energy(sigma->0) = -105241.95824790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 1242
total energy-change (2. order) :-0.8274946E+04 (-0.3968779E+05)
number of electron 164.5481301 magnetization
augmentation part 3.9583641 magnetization
Broyden mixing:
rms(total) = 0.25862E+03 rms(broyden)= 0.25862E+03
rms(prec ) = 0.25866E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3954
1.7440 1.7440 1.0249 1.1495 1.1495 0.9498 0.9498 0.4708 0.6346 0.6346
0.3187 0.3187 0.3579 0.3579 0.3531 0.3531 0.0909 0.3646 0.3339 0.3339
0.2933 0.2933 0.2002 0.2002 0.1970 0.1970 0.2006 0.1472 0.1472 0.1525
0.0874 0.0608 0.0024 0.0010 0.0010 0.0011 0.0004 0.0004 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5335.87632879
-Hartree energ DENC = -10943.27550616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 50.82932231
PAW double counting = 17564021.44534443-17563614.33505710
entropy T*S EENTRO = -0.00588873
eigenvalues EBANDS = -115395.07444235
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -113516.90597504 eV
energy without entropy = -113516.90008631 energy(sigma->0) = -113516.90401213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 1206
total energy-change (2. order) : 0.8791924E+05 (-0.1211474E+04)
number of electron 165.5346028 magnetization
augmentation part 4.6447456 magnetization
Broyden mixing:
rms(total) = 0.22903E+03 rms(broyden)= 0.22903E+03
rms(prec ) = 0.22911E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3885
1.7708 1.7708 1.0253 1.1445 1.1445 0.9263 0.9263 0.4539 0.6336 0.6336
0.3443 0.3443 0.3692 0.3692 0.3474 0.3474 0.3705 0.3464 0.3464 0.0985
0.2818 0.2818 0.1530 0.1530 0.2076 0.2076 0.1898 0.1898 0.1828 0.1828
0.0897 0.0611 0.0273 0.0023 0.0011 0.0010 0.0010 0.0004 0.0004 0.0001
0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5335.87632879
-Hartree energ DENC = -11177.59424876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 62.69443484
PAW double counting = 20485588.84994769-20485177.58736861
entropy T*S EENTRO = -0.01922503
eigenvalues EBANDS = -27257.51757941
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -25597.66378673 eV
energy without entropy = -25597.64456170 energy(sigma->0) = -25597.65737839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 882
total energy-change (2. order) :-0.3963680E+05 (-0.2096540E+05)
number of electron 181.1605719 magnetization
augmentation part 1.0319249 magnetization
Broyden mixing:
rms(total) = 0.32250E+03 rms(broyden)= 0.32250E+03
rms(prec ) = 0.32256E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3814
1.7394 1.7394 1.0534 1.1510 1.1510 0.9847 0.9847 0.4495 0.6354 0.6354
0.3297 0.3297 0.3653 0.3653 0.3684 0.3684 0.3736 0.3510 0.3510 0.2862
0.2862 0.0963 0.2220 0.2220 0.1873 0.1873 0.1501 0.1501 0.1570 0.1570
0.0897 0.0611 0.0277 0.0042 0.0023 0.0010 0.0010 0.0011 0.0004 0.0004
0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5335.87632879
-Hartree energ DENC = -11177.41101219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 64.78138610
PAW double counting = 20471635.67025959-20471181.65813805
entropy T*S EENTRO = -0.02431956
eigenvalues EBANDS = -66939.33152823
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65234.46309978 eV
energy without entropy = -65234.43878022 energy(sigma->0) = -65234.45499326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 1512
total energy-change (2. order) :-0.1349262E+05 (-0.8730040E+04)
number of electron 173.9424346 magnetization
augmentation part 1.0573341 magnetization
Broyden mixing:
rms(total) = 0.13745E+03 rms(broyden)= 0.13736E+03
rms(prec ) = 0.13777E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3707
1.6661 1.6661 1.0446 1.1669 1.1669 0.9916 0.9916 0.4383 0.6377 0.6377
0.3323 0.3323 0.3640 0.3640 0.3719 0.3719 0.3743 0.3547 0.3547 0.2806
0.2806 0.0900 0.2197 0.2197 0.1877 0.1877 0.1502 0.1502 0.1641 0.1641
0.0868 0.0422 0.0611 0.0110 0.0083 0.0024 0.0011 0.0010 0.0010 0.0004
0.0004 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5335.87632879
-Hartree energ DENC = -11191.48218727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 100.10693444
PAW double counting = 20517016.98148190-20516581.24221803
entropy T*S EENTRO = -0.01084834
eigenvalues EBANDS = -80434.94966364
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -78727.08624838 eV
energy without entropy = -78727.07540004 energy(sigma->0) = -78727.08263227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 1143
total energy-change (2. order) : 0.5177244E+05 (-0.5178594E+04)
number of electron 172.6642799 magnetization
augmentation part 2.1842884 magnetization
Broyden mixing:
rms(total) = 0.16556E+03 rms(broyden)= 0.16551E+03
rms(prec ) = 0.16566E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3642
1.6570 1.6570 1.0477 1.1740 1.1740 1.0050 1.0050 0.4174 0.6332 0.6332
0.3400 0.3400 0.3665 0.3665 0.3769 0.3769 0.3710 0.3618 0.3618 0.1290
0.2768 0.2768 0.2113 0.2113 0.1904 0.1904 0.1522 0.1522 0.1682 0.1682
0.0947 0.0609 0.0253 0.0253 0.0147 0.0050 0.0024 0.0011 0.0010 0.0010
0.0004 0.0004 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5335.87632879
-Hartree energ DENC = -11194.83802724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 99.37704844
PAW double counting = 20470236.50217363-20469811.95346576
entropy T*S EENTRO = -0.00741536
eigenvalues EBANDS = -28647.24027648
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -26954.64971021 eV
energy without entropy = -26954.64229485 energy(sigma->0) = -26954.64723842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 1278
total energy-change (2. order) :-0.2461312E+10 (-0.2448783E+10)
number of electron 173.5222487 magnetization
augmentation part 0.2876685 magnetization
Broyden mixing:
rms(total) = 0.11776E+03 rms(broyden)= 0.11775E+03
rms(prec ) = 0.11789E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3228
2.1401 1.7040 0.9268 0.9268 0.7223 0.6050 0.6050 0.4467 0.4467 0.4771
0.4771 0.4067 0.3685 0.3685 0.2270 0.2270 0.2647 0.2647 0.2635 0.0898
0.0898 0.1652 0.1090 0.1090 0.1176 0.1176 0.1148 0.0544 0.0395 0.0156
0.0108 0.0048 0.0031 0.0011 0.0009 0.0009 0.0004 0.0004 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5335.87632879
-Hartree energ DENC = -11187.74691088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 83.63316282
PAW double counting = 20342307.27560408-20341646.75792041
entropy T*S EENTRO = -0.02296500
eigenvalues EBANDS = ******************
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 1224
total energy-change (2. order) : 0.2461330E+10 (-0.7706177E+04)
number of electron 174.2147925 magnetization
augmentation part -2.1701625 magnetization
Broyden mixing:
rms(total) = 0.32455E+03 rms(broyden)= 0.32455E+03
rms(prec ) = 0.32459E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3205
2.1358 1.7835 0.9332 0.9332 0.7531 0.5959 0.5959 0.4964 0.4964 0.4333
0.4333 0.4145 0.3553 0.3553 0.2345 0.2345 0.2749 0.2749 0.1090 0.1090
0.1941 0.1941 0.1417 0.1417 0.1125 0.1125 0.1201 0.0604 0.0325 0.0403
0.0163 0.0098 0.0048 0.0031 0.0011 0.0009 0.0009 0.0004 0.0004 0.0001
0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5335.87632879
-Hartree energ DENC = -11427.90005231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 93.01315779
PAW double counting = 24453050.33245181-24452648.34426330
entropy T*S EENTRO = -0.03039800
eigenvalues EBANDS = -10406.73636659
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -8976.15521804 eV
energy without entropy = -8976.12482004 energy(sigma->0) = -8976.14508537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 1233
total energy-change (2. order) :-0.7882430E+04 (-0.1376978E+05)
number of electron 175.0803775 magnetization
augmentation part -3.1618788 magnetization
Broyden mixing:
rms(total) = 0.22833E+03 rms(broyden)= 0.22833E+03
rms(prec ) = 0.22839E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3164
2.1305 1.7842 0.9471 0.9471 0.7215 0.6414 0.6414 0.5013 0.5013 0.4351
0.4351 0.4062 0.3542 0.3542 0.2252 0.2252 0.2765 0.2765 0.0959 0.0959
0.1965 0.1965 0.1550 0.1550 0.0906 0.0906 0.1045 0.0958 0.0958 0.0324
0.0422 0.0118 0.0118 0.0047 0.0038 0.0011 0.0009 0.0009 0.0004 0.0004
0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5335.87632879
-Hartree energ DENC = -11454.19160939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.93612636
PAW double counting = 25619298.02109898-25618896.05340440
entropy T*S EENTRO = -0.01005643
eigenvalues EBANDS = -18265.79811820
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -16858.58571054 eV
energy without entropy = -16858.57565411 energy(sigma->0) = -16858.58235839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 1431
total energy-change (2. order) :-0.1212944E+06 (-0.6020447E+05)
number of electron 170.3005408 magnetization
augmentation part -2.9825259 magnetization
Broyden mixing:
rms(total) = 0.20881E+03 rms(broyden)= 0.20881E+03
rms(prec ) = 0.20886E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3163
2.1199 1.7896 0.9143 0.9143 0.6934 0.6934 0.6337 0.4368 0.4368 0.4880
0.4880 0.4398 0.3522 0.3522 0.2003 0.2003 0.2276 0.2276 0.2773 0.0989
0.0989 0.2326 0.1932 0.1932 0.2032 0.1202 0.1202 0.1411 0.1411 0.0694
0.0315 0.0339 0.0113 0.0113 0.0048 0.0042 0.0011 0.0009 0.0009 0.0004
0.0004 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5335.87632879
-Hartree energ DENC = -11441.19801666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90681804
PAW double counting = 26203123.15513112-26202720.41527817
entropy T*S EENTRO = -0.01951281
eigenvalues EBANDS = -139573.90515739
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138152.96576331 eV
energy without entropy = -138152.94625050 energy(sigma->0) = -138152.95925904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 1377
total energy-change (2. order) :-0.8216451E+05 (-0.1941187E+06)
number of electron 168.1281892 magnetization
augmentation part -2.3079686 magnetization
Broyden mixing:
rms(total) = 0.35059E+03 rms(broyden)= 0.35059E+03
rms(prec ) = 0.35063E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3141
2.1005 1.8400 0.9133 0.9133 0.7328 0.7328 0.6763 0.4366 0.4366 0.4972
0.4444 0.4444 0.3515 0.3515 0.1772 0.1772 0.2455 0.2455 0.2508 0.2508
0.2595 0.1024 0.1955 0.1955 0.1153 0.1153 0.1293 0.1293 0.0869 0.0869
0.0710 0.0387 0.0324 0.0288 0.0064 0.0045 0.0030 0.0011 0.0009 0.0009
0.0004 0.0004 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5335.87632879
-Hartree energ DENC = -11421.42314218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 84.40245906
PAW double counting = 26173761.14358219-26173357.94840365
entropy T*S EENTRO = -0.02967707
eigenvalues EBANDS = -221747.13370110
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -220317.47863018 eV
energy without entropy = -220317.44895311 energy(sigma->0) = -220317.46873783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 1431
total energy-change (2. order) :-0.3039664E+06 (-0.3115209E+06)
number of electron 164.2744925 magnetization
augmentation part -1.4525598 magnetization
Broyden mixing:
rms(total) = 0.19475E+03 rms(broyden)= 0.19475E+03
rms(prec ) = 0.19482E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2960
2.1130 1.6507 1.6507 0.6513 0.6513 0.5117 0.5117 0.3282 0.3377 0.3377
0.2794 0.2794 0.3186 0.3039 0.3039 0.1819 0.1819 0.2092 0.1892 0.1245
0.1224 0.1224 0.1199 0.1199 0.0743 0.0377 0.0364 0.0364 0.0221 0.0101
0.0101 0.0051 0.0035 0.0012 0.0010 0.0010 0.0004 0.0004 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5335.87632879
-Hartree energ DENC = -11424.21062572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 80.19286902
PAW double counting = 26304933.30509632-26304530.12293424
entropy T*S EENTRO = -0.00055011
eigenvalues EBANDS = -525706.55607866
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -524283.88197084 eV
energy without entropy = -524283.88142072 energy(sigma->0) = -524283.88178746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 61) ---------------------------------------
eigenvalue-minimisations : 1458
total energy-change (2. order) : 0.2466891E+06 (-0.8578001E+05)
number of electron 172.8691678 magnetization
augmentation part -1.8033157 magnetization
Broyden mixing:
rms(total) = 0.40453E+03 rms(broyden)= 0.40453E+03
rms(prec ) = 0.40464E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2962
2.1152 1.6405 1.6405 0.6850 0.6850 0.5121 0.5121 0.2914 0.3519 0.3519
0.2787 0.2787 0.2917 0.2917 0.2958 0.2958 0.1375 0.1375 0.1804 0.1804
0.1265 0.2252 0.1785 0.1260 0.1260 0.0650 0.0373 0.0417 0.0149 0.0144
0.0100 0.0100 0.0049 0.0049 0.0013 0.0010 0.0010 0.0004 0.0004 0.0001
0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5335.87632879
-Hartree energ DENC = -11551.44639826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.44906737
PAW double counting = 26028623.00722484-26028220.14618865
entropy T*S EENTRO = 0.00742701
eigenvalues EBANDS = -278881.19548355
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -277594.81409868 eV
energy without entropy = -277594.82152569 energy(sigma->0) = -277594.81657435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 62) ---------------------------------------
eigenvalue-minimisations : 1557
total energy-change (2. order) :-0.3020262E+06 (-0.2753996E+06)
number of electron 176.0631474 magnetization
augmentation part -0.5659730 magnetization
Broyden mixing:
rms(total) = 0.33659E+03 rms(broyden)= 0.33659E+03
rms(prec ) = 0.33669E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2943
2.1689 1.6510 1.6510 0.6688 0.6688 0.5167 0.5167 0.2185 0.2185 0.3513
0.3513 0.2777 0.2777 0.2023 0.2023 0.3052 0.3052 0.2730 0.2730 0.2289
0.1938 0.1659 0.1659 0.1291 0.1291 0.0576 0.0341 0.0459 0.0285 0.0285
0.0193 0.0162 0.0094 0.0034 0.0034 0.0011 0.0010 0.0010 0.0004 0.0004
0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5335.87632879
-Hartree energ DENC = -11453.70180437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 88.51006060
PAW double counting = 24786493.60850271-24786093.30469406
entropy T*S EENTRO = -0.01584344
eigenvalues EBANDS = -581019.57068138
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -579620.96420739 eV
energy without entropy = -579620.94836395 energy(sigma->0) = -579620.95892624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 63) ---------------------------------------
eigenvalue-minimisations : 1359
total energy-change (2. order) : 0.3203185E+06 (-0.1592765E+06)
number of electron 175.0590241 magnetization
augmentation part -1.0856775 magnetization
Broyden mixing:
rms(total) = 0.23760E+03 rms(broyden)= 0.23760E+03
rms(prec ) = 0.23775E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2899
2.2057 1.6206 1.6206 0.6693 0.6693 0.5052 0.5052 0.2351 0.2351 0.3674
0.3674 0.3586 0.2044 0.2044 0.2445 0.2445 0.2859 0.2859 0.2519 0.1971
0.1971 0.2147 0.1768 0.1294 0.1294 0.0724 0.0542 0.0542 0.0604 0.0411
0.0217 0.0072 0.0090 0.0075 0.0075 0.0033 0.0010 0.0009 0.0009 0.0004
0.0004 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5335.87632879
-Hartree energ DENC = -11474.70397631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.65911222
PAW double counting = 25234037.09724348-25233638.15312884
entropy T*S EENTRO = -0.00459459
eigenvalues EBANDS = -260686.89382041
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -259302.48891190 eV
energy without entropy = -259302.48431731 energy(sigma->0) = -259302.48738037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 64) ---------------------------------------
eigenvalue-minimisations : 1287
total energy-change (2. order) :-0.4204752E+06 (-0.3168929E+06)
number of electron 171.3332229 magnetization
augmentation part -0.4011840 magnetization
Broyden mixing:
rms(total) = 0.33194E+03 rms(broyden)= 0.33194E+03
rms(prec ) = 0.33204E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2856
2.2049 1.6022 1.6022 0.6664 0.6664 0.5212 0.5212 0.2416 0.2416 0.3561
0.3561 0.3516 0.2716 0.2716 0.2009 0.2009 0.2876 0.2876 0.2520 0.1756
0.1756 0.2041 0.2041 0.1298 0.1298 0.0895 0.0696 0.0696 0.0642 0.0473
0.0244 0.0222 0.0168 0.0168 0.0069 0.0069 0.0034 0.0011 0.0009 0.0009
0.0004 0.0004 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5335.87632879
-Hartree energ DENC = -11428.92263322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 91.37232105
PAW double counting = 25107127.03134286-25106727.31962244
entropy T*S EENTRO = 0.00446466
eigenvalues EBANDS = -681203.39003848
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -679777.71391301 eV
energy without entropy = -679777.71837767 energy(sigma->0) = -679777.71540123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 65) ---------------------------------------
eigenvalue-minimisations : 1512
total energy-change (2. order) : 0.8642911E+05 (-0.4036657E+06)
number of electron 172.6414796 magnetization
augmentation part -0.5372629 magnetization
Broyden mixing:
rms(total) = 0.42928E+03 rms(broyden)= 0.42928E+03
rms(prec ) = 0.42935E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2406
2.2012 1.6973 0.4808 0.4808 0.4534 0.4534 0.2725 0.2725 0.3226 0.3226
0.3253 0.2202 0.2202 0.2207 0.2207 0.2204 0.1649 0.1649 0.1783 0.1178
0.1178 0.0645 0.0566 0.0566 0.0731 0.0606 0.0606 0.0626 0.0193 0.0193
0.0070 0.0070 0.0045 0.0014 0.0014 0.0006 0.0006 0.0004 0.0004 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5335.87632879
-Hartree energ DENC = -11430.56230779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 83.00794257
PAW double counting = 24677070.09050557-24676670.57200261
entropy T*S EENTRO = -0.01743473
eigenvalues EBANDS = -594764.06032250
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -593348.60336694 eV
energy without entropy = -593348.58593221 energy(sigma->0) = -593348.59755536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 66) ---------------------------------------
eigenvalue-minimisations : 1512
total energy-change (2. order) :-0.7528288E+06 (-0.6368319E+06)
number of electron 174.9943077 magnetization
augmentation part -0.5818346 magnetization
Broyden mixing:
rms(total) = 0.43275E+03 rms(broyden)= 0.43275E+03
rms(prec ) = 0.43283E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2407
2.2026 1.6927 0.4662 0.4662 0.4899 0.4899 0.3284 0.3284 0.3541 0.3541
0.3259 0.2021 0.1644 0.1644 0.2201 0.2048 0.2048 0.1552 0.1552 0.1663
0.1147 0.1147 0.1166 0.0572 0.0559 0.0559 0.0585 0.0486 0.0486 0.0202
0.0202 0.0060 0.0060 0.0046 0.0016 0.0016 0.0005 0.0005 0.0004 0.0004
0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5335.87632879
-Hartree energ DENC = -11472.83832231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 84.42224215
PAW double counting = 24580709.62982852-24580309.52587187
entropy T*S EENTRO = 0.00771174
eigenvalues EBANDS = -1347552.61547157
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1346177.40963080 eV
energy without entropy = -1346177.41734253 energy(sigma->0) = -1346177.41220137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 67) ---------------------------------------
eigenvalue-minimisations : 1215
total energy-change (2. order) : 0.6603747E+06 (-0.3039967E+06)
number of electron 171.7659221 magnetization
augmentation part -1.1342211 magnetization
Broyden mixing:
rms(total) = 0.71976E+03 rms(broyden)= 0.71976E+03
rms(prec ) = 0.71981E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2417
2.2022 1.6935 0.5812 0.5029 0.5029 0.3444 0.3444 0.2694 0.3836 0.3508
0.3508 0.3435 0.1914 0.1914 0.2347 0.2018 0.2018 0.1696 0.1472 0.1472
0.1191 0.1191 0.1148 0.0694 0.0694 0.0568 0.0568 0.0581 0.0346 0.0278
0.0278 0.0130 0.0130 0.0050 0.0049 0.0027 0.0009 0.0009 0.0010 0.0001
0.0004 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5335.87632879
-Hartree energ DENC = -11489.59920996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 90.34595797
PAW double counting = 24402700.56997564-24402300.59078717
entropy T*S EENTRO = 0.00677880
eigenvalues EBANDS = -687166.93817995
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -685802.69521211 eV
energy without entropy = -685802.70199091 energy(sigma->0) = -685802.69747171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 68) ---------------------------------------
eigenvalue-minimisations : 1458
total energy-change (2. order) :-0.1410402E+07 (-0.1717183E+07)
number of electron 171.6847616 magnetization
augmentation part -1.8839828 magnetization
Broyden mixing:
rms(total) = 0.22187E+03 rms(broyden)= 0.22187E+03
rms(prec ) = 0.22198E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2383
2.2033 1.6984 0.6339 0.5106 0.5106 0.3100 0.3393 0.3393 0.3658 0.3658
0.3479 0.3479 0.1704 0.1704 0.2058 0.2058 0.1610 0.1610 0.1638 0.1332
0.1332 0.1366 0.1366 0.0756 0.0756 0.0655 0.0655 0.0564 0.0330 0.0316
0.0316 0.0175 0.0175 0.0063 0.0068 0.0068 0.0044 0.0011 0.0006 0.0006
0.0005 0.0005 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5335.87632879
-Hartree energ DENC = -11496.35453748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 83.87248745
PAW double counting = 24436812.27312292-24436412.90429574
entropy T*S EENTRO = -0.00822914
eigenvalues EBANDS = -2097554.68455207
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2096204.29575151 eV
energy without entropy = -2096204.28752238 energy(sigma->0) = -2096204.29300847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 69) ---------------------------------------
eigenvalue-minimisations : 1512
total energy-change (2. order) : 0.9772994E+06 (-0.7745439E+06)
number of electron 172.2289443 magnetization
augmentation part -1.4964128 magnetization
Broyden mixing:
rms(total) = 0.29568E+03 rms(broyden)= 0.29568E+03
rms(prec ) = 0.29578E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2421
2.2044 1.7177 0.6306 0.5331 0.5331 0.4367 0.3601 0.3601 0.2973 0.3423
0.3372 0.3372 0.2238 0.2238 0.2033 0.2033 0.1718 0.1718 0.1708 0.1356
0.1356 0.1021 0.1021 0.1264 0.1264 0.0814 0.0850 0.0850 0.0570 0.0294
0.0296 0.0296 0.0219 0.0219 0.0074 0.0074 0.0048 0.0016 0.0016 0.0005
0.0005 0.0002 0.0002 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5335.87632879
-Hartree energ DENC = -11461.70710023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 82.51251376
PAW double counting = 24367496.51315714-24367094.80150613
entropy T*S EENTRO = 0.00165748
eigenvalues EBANDS = -1120290.93227113
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1118904.90329655 eV
energy without entropy = -1118904.90495403 energy(sigma->0) = -1118904.90384904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 70) ---------------------------------------
eigenvalue-minimisations : 1458
total energy-change (2. order) :-0.2662733E+06 (-0.1003551E+07)
number of electron 171.6778413 magnetization
augmentation part -1.5466059 magnetization
Broyden mixing:
rms(total) = 0.42947E+03 rms(broyden)= 0.42947E+03
rms(prec ) = 0.42952E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2321
2.2284 1.7407 0.5691 0.5691 0.2922 0.3408 0.3408 0.2747 0.2747 0.2934
0.2934 0.2234 0.1805 0.1805 0.1208 0.1208 0.1339 0.1339 0.1510 0.1510
0.0825 0.0935 0.0935 0.0904 0.0606 0.0606 0.0509 0.0509 0.0232 0.0232
0.0238 0.0101 0.0042 0.0022 0.0009 0.0009 0.0004 0.0002 0.0002 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5335.87632879
-Hartree energ DENC = -11412.65278670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 83.67385724
PAW double counting = 24972852.54267658-24972451.94151190
entropy T*S EENTRO = 0.00549427
eigenvalues EBANDS = -1386613.33481178
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1385178.19682972 eV
energy without entropy = -1385178.20232399 energy(sigma->0) = -1385178.19866114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 71) ---------------------------------------
eigenvalue-minimisations : 1449
total energy-change (2. order) :-0.9319330E+06 (-0.1229348E+07)
number of electron 176.0860105 magnetization
augmentation part -2.4115092 magnetization
Broyden mixing:
rms(total) = 0.46619E+03 rms(broyden)= 0.46619E+03
rms(prec ) = 0.46624E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2297
2.2368 1.7396 0.5726 0.5726 0.2965 0.3425 0.3425 0.2783 0.2783 0.3040
0.3040 0.1350 0.1350 0.1431 0.1431 0.1879 0.1879 0.1648 0.1648 0.1279
0.1279 0.0779 0.0867 0.0867 0.0882 0.0647 0.0492 0.0492 0.0414 0.0414
0.0178 0.0178 0.0047 0.0044 0.0008 0.0007 0.0007 0.0008 0.0008 0.0002
0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5335.87632879
-Hartree energ DENC = -11524.59616082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 83.89430415
PAW double counting = 25953305.63111756-25952902.58732666
entropy T*S EENTRO = 0.01386357
eigenvalues EBANDS = -2318437.05365751
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2317111.18760714 eV
energy without entropy = -2317111.20147072 energy(sigma->0) = -2317111.19222834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 72) ---------------------------------------
eigenvalue-minimisations : 1332
total energy-change (2. order) : 0.2338652E+06 (-0.8661354E+06)
number of electron 171.4575058 magnetization
augmentation part -1.3114621 magnetization
Broyden mixing:
rms(total) = 0.47561E+03 rms(broyden)= 0.47561E+03
rms(prec ) = 0.47566E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2414
2.2236 1.8543 0.5705 0.5705 0.3516 0.2892 0.2892 0.3374 0.3374 0.3300
0.3300 0.3164 0.3164 0.1496 0.1496 0.1658 0.1658 0.1799 0.1799 0.1186
0.1186 0.1399 0.0957 0.0957 0.0914 0.0686 0.0591 0.0591 0.0492 0.0492
0.0252 0.0207 0.0207 0.0090 0.0043 0.0017 0.0009 0.0009 0.0003 0.0004
0.0002 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5335.87632879
-Hartree energ DENC = -11510.29091205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 92.54473198
PAW double counting = 26091904.35016193-26091499.27906991
entropy T*S EENTRO = 0.00451458
eigenvalues EBANDS = -2084596.87547809
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2083246.03579900 eV
energy without entropy = -2083246.04031358 energy(sigma->0) = -2083246.03730386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 73) ---------------------------------------
eigenvalue-minimisations : 1476
total energy-change (2. order) : 0.7080107E+06 (-0.8125302E+06)
number of electron 173.3525896 magnetization
augmentation part -0.8442062 magnetization
Broyden mixing:
rms(total) = 0.40460E+03 rms(broyden)= 0.40460E+03
rms(prec ) = 0.40467E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2395
2.2230 1.8446 0.5734 0.5734 0.3454 0.3076 0.3076 0.3419 0.3419 0.3408
0.3408 0.3128 0.3128 0.1655 0.1655 0.2009 0.2009 0.1774 0.1774 0.1389
0.1389 0.0758 0.0758 0.0518 0.0913 0.0913 0.0844 0.0809 0.0499 0.0499
0.0285 0.0285 0.0193 0.0193 0.0106 0.0047 0.0027 0.0008 0.0008 0.0005
0.0004 0.0004 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5335.87632879
-Hartree energ DENC = -11557.29135157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 83.59368816
PAW double counting = 27431440.83582734-27431035.15496652
entropy T*S EENTRO = 0.02514256
eigenvalues EBANDS = -1376530.86429805
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1375235.34570552 eV
energy without entropy = -1375235.37084808 energy(sigma->0) = -1375235.35408637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 74) ---------------------------------------
eigenvalue-minimisations : 1404
total energy-change (2. order) :-0.9799786E+06 (-0.1202730E+07)
number of electron 173.3284104 magnetization
augmentation part -0.8295025 magnetization
Broyden mixing:
rms(total) = 0.40655E+03 rms(broyden)= 0.40655E+03
rms(prec ) = 0.40662E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2361
2.2482 1.8463 0.5562 0.5562 0.3459 0.3075 0.3075 0.3345 0.3345 0.3415
0.3415 0.3111 0.3111 0.2811 0.1655 0.1655 0.1659 0.1659 0.1684 0.1245
0.1245 0.1271 0.1271 0.0889 0.0889 0.0937 0.0561 0.0561 0.0486 0.0486
0.0483 0.0332 0.0211 0.0163 0.0163 0.0047 0.0047 0.0044 0.0008 0.0008
0.0005 0.0005 0.0001 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5335.87632879
-Hartree energ DENC = -11553.08057842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 87.54274752
PAW double counting = 27387151.49314389-27386745.87444919
entropy T*S EENTRO = -0.00040806
eigenvalues EBANDS = -2356517.53169824
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2355213.94098994 eV
energy without entropy = -2355213.94058188 energy(sigma->0) = -2355213.94085392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 75) ---------------------------------------
eigenvalue-minimisations : 1278
total energy-change (2. order) : 0.1448825E+06 (-0.1564592E+07)
number of electron 170.6975355 magnetization
augmentation part -0.7850378 magnetization
Broyden mixing:
rms(total) = 0.48396E+03 rms(broyden)= 0.48396E+03
rms(prec ) = 0.48402E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2191
2.0606 1.2068 0.5529 0.3380 0.4256 0.4256 0.3704 0.3704 0.3446 0.1656
0.1656 0.2109 0.2109 0.2227 0.2090 0.1836 0.1648 0.1424 0.1424 0.1182
0.1182 0.0724 0.0864 0.0864 0.0463 0.0463 0.0585 0.0424 0.0424 0.0392
0.0392 0.0172 0.0172 0.0119 0.0038 0.0035 0.0004 0.0004 0.0000 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5335.87632879
-Hartree energ DENC = -11534.36737899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 87.48658556
PAW double counting = 27358490.96505464-27358085.53605588
entropy T*S EENTRO = 0.01309181
eigenvalues EBANDS = -2211653.52570264
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2210331.45415295 eV
energy without entropy = -2210331.46724476 energy(sigma->0) = -2210331.45851689
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 76) ---------------------------------------
eigenvalue-minimisations : 1413
total energy-change (2. order) :-0.2629983E+07 (-0.3823303E+07)
number of electron 173.7654102 magnetization
augmentation part -0.5748275 magnetization
Broyden mixing:
rms(total) = 0.47887E+03 rms(broyden)= 0.47887E+03
rms(prec ) = 0.47894E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2188
2.0718 1.1536 0.5561 0.3447 0.3949 0.3949 0.4302 0.4302 0.3413 0.1595
0.1595 0.2070 0.2070 0.2207 0.2207 0.1858 0.1858 0.1456 0.1456 0.1062
0.1062 0.0783 0.1204 0.1204 0.0733 0.0733 0.0616 0.0596 0.0455 0.0455
0.0312 0.0312 0.0223 0.0223 0.0121 0.0039 0.0032 0.0004 0.0004 0.0000
0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5335.87632879
-Hartree energ DENC = -11599.23771339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 82.23755684
PAW double counting = 27359886.44963920-27359478.57206164
entropy T*S EENTRO = -0.01745513
eigenvalues EBANDS = -4841568.60916920
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4840314.23895077 eV
energy without entropy = -4840314.22149563 energy(sigma->0) = -4840314.23313239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 77) ---------------------------------------
eigenvalue-minimisations : 1485
total energy-change (2. order) : 0.3026258E+06 (-0.3920957E+07)
number of electron 172.9337731 magnetization
augmentation part -1.3444892 magnetization
Broyden mixing:
rms(total) = 0.43502E+03 rms(broyden)= 0.43502E+03
rms(prec ) = 0.43509E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2172
2.0510 1.1548 0.5818 0.3395 0.4068 0.4068 0.4135 0.4135 0.3413 0.1711
0.1711 0.2448 0.2193 0.2193 0.1886 0.1773 0.1773 0.1515 0.1515 0.1342
0.1342 0.0849 0.0849 0.1321 0.0622 0.0622 0.0797 0.0797 0.0598 0.0458
0.0458 0.0390 0.0390 0.0202 0.0202 0.0121 0.0040 0.0030 0.0004 0.0004
0.0000 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5335.87632879
-Hartree energ DENC = -11632.77825300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.24457087
PAW double counting = 27150047.29844592-27149640.55679888
entropy T*S EENTRO = 0.02377952
eigenvalues EBANDS = -4538915.18373014
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4537688.44173316 eV
energy without entropy = -4537688.46551268 energy(sigma->0) = -4537688.44965967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 78) ---------------------------------------
eigenvalue-minimisations : 1431
total energy-change (2. order) : 0.7673758E+06 (-0.3087881E+07)
number of electron 171.3660020 magnetization
augmentation part -0.6487760 magnetization
Broyden mixing:
rms(total) = 0.31192E+03 rms(broyden)= 0.31192E+03
rms(prec ) = 0.31200E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2135
2.0409 1.1544 0.5098 0.4047 0.4047 0.4119 0.4119 0.2948 0.3314 0.2603
0.2603 0.2390 0.1645 0.1645 0.1821 0.1821 0.1866 0.1662 0.1662 0.1101
0.1101 0.1260 0.1260 0.1348 0.0633 0.0744 0.0744 0.0719 0.0617 0.0617
0.0559 0.0473 0.0368 0.0368 0.0175 0.0175 0.0121 0.0039 0.0030 0.0004
0.0004 0.0000 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5335.87632879
-Hartree energ DENC = -11633.03206450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 87.43345086
PAW double counting = 27117278.40025322-27116871.84257493
entropy T*S EENTRO = -0.00085073
eigenvalues EBANDS = -3771537.13380095
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3770312.66533447 eV
energy without entropy = -3770312.66448374 energy(sigma->0) = -3770312.66505089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 79) ---------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) :-0.4033850E+07 (-0.6164951E+07)
number of electron 172.2779170 magnetization
augmentation part -0.2032109 magnetization
Broyden mixing:
rms(total) = 0.38943E+03 rms(broyden)= 0.38943E+03
rms(prec ) = 0.38949E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2098
2.0350 1.1576 0.4514 0.4514 0.4383 0.4038 0.4038 0.3024 0.3191 0.2725
0.2725 0.1771 0.1771 0.1911 0.1911 0.2293 0.1879 0.1704 0.1704 0.1093
0.1344 0.1344 0.1336 0.0799 0.0799 0.0712 0.0712 0.0609 0.0609 0.0621
0.0621 0.0446 0.0328 0.0328 0.0174 0.0174 0.0122 0.0026 0.0039 0.0031
0.0004 0.0004 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5335.87632879
-Hartree energ DENC = -11640.38024896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 84.16183022
PAW double counting = 27203402.67255148-27202996.11385974
entropy T*S EENTRO = -0.02702438
eigenvalues EBANDS = -7805376.97105501
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7804163.14755383 eV
energy without entropy = -7804163.12052945 energy(sigma->0) = -7804163.13854570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 80) ---------------------------------------
eigenvalue-minimisations : 1485
total energy-change (2. order) : 0.1844330E+07 (-0.4448257E+07)
number of electron 172.2307588 magnetization
augmentation part -0.6284093 magnetization
Broyden mixing:
rms(total) = 0.38250E+03 rms(broyden)= 0.38250E+03
rms(prec ) = 0.38256E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2150
1.9783 1.1161 0.4711 0.4711 0.3660 0.3660 0.2749 0.3296 0.2460 0.2460
0.2364 0.2364 0.1942 0.1942 0.1583 0.1583 0.1854 0.1854 0.1185 0.1554
0.1011 0.1011 0.0707 0.0707 0.0760 0.0760 0.0512 0.0512 0.0529 0.0529
0.0436 0.0294 0.0242 0.0242 0.0281 0.0281 0.0101 0.0140 0.0026 0.0037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5335.87632879
-Hartree energ DENC = -11656.24116963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 86.73167631
PAW double counting = 26961733.80872429-26961327.91677404
entropy T*S EENTRO = -0.01204815
eigenvalues EBANDS = -5961032.63398880
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5959832.75332747 eV
energy without entropy = -5959832.74127932 energy(sigma->0) = -5959832.74931142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 81) ---------------------------------------
eigenvalue-minimisations : 1341
total energy-change (2. order) : 0.1715429E+07 (-0.3003956E+07)
number of electron 170.5028468 magnetization
augmentation part -0.9377932 magnetization
Broyden mixing:
rms(total) = 0.36210E+03 rms(broyden)= 0.36210E+03
rms(prec ) = 0.36215E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2166
1.9814 1.1338 0.4730 0.4730 0.3849 0.3849 0.2666 0.2967 0.2786 0.2786
0.2570 0.2570 0.2195 0.1910 0.1910 0.1653 0.1653 0.1566 0.1566 0.1554
0.1005 0.1005 0.0835 0.0646 0.0646 0.0542 0.0578 0.0578 0.0665 0.0665
0.0578 0.0578 0.0501 0.0201 0.0201 0.0298 0.0249 0.0249 0.0073 0.0021
0.0037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5335.87632879
-Hartree energ DENC = -11650.95856764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 87.60567438
PAW double counting = 27887656.78532492-27887251.22709028
entropy T*S EENTRO = -0.02658330
eigenvalues EBANDS = -4245608.94285393
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4244403.25384329 eV
energy without entropy = -4244403.22725999 energy(sigma->0) = -4244403.24498219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 82) ---------------------------------------
eigenvalue-minimisations : 1494
total energy-change (2. order) :-0.2595783E+07 (-0.5654250E+07)
number of electron 171.5483117 magnetization
augmentation part -1.3453182 magnetization
Broyden mixing:
rms(total) = 0.32970E+03 rms(broyden)= 0.32970E+03
rms(prec ) = 0.32975E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2132
1.9722 1.1350 0.4817 0.4817 0.3664 0.3664 0.2606 0.2990 0.2724 0.2724
0.2500 0.2500 0.2096 0.2096 0.1647 0.1647 0.1926 0.1591 0.1591 0.1101
0.1563 0.1135 0.1135 0.0973 0.0973 0.0688 0.0688 0.0511 0.0511 0.0379
0.0379 0.0545 0.0545 0.0534 0.0341 0.0341 0.0316 0.0070 0.0040 0.0054
0.0021 0.0035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5335.87632879
-Hartree energ DENC = -11643.27299882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 84.05215587
PAW double counting = 27947230.57557315-27946824.16060790
entropy T*S EENTRO = 0.00272228
eigenvalues EBANDS = -6841397.01422961
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -6840186.30713246 eV
energy without entropy = -6840186.30985475 energy(sigma->0) = -6840186.30803989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 83) ---------------------------------------
eigenvalue-minimisations : 1467
total energy-change (2. order) :-0.1090236E+08 (-0.1652520E+08)
number of electron 170.7630100 magnetization
augmentation part -0.3811501 magnetization
Broyden mixing:
rms(total) = 0.31291E+03 rms(broyden)= 0.31291E+03
rms(prec ) = 0.31296E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2105
1.9758 1.1430 0.4787 0.4787 0.3567 0.3567 0.2619 0.2980 0.2788 0.2788
0.2543 0.2137 0.2137 0.1698 0.1698 0.2144 0.2144 0.1236 0.1721 0.1550
0.1550 0.0983 0.0983 0.1124 0.1124 0.0704 0.0704 0.0528 0.0528 0.0407
0.0407 0.0707 0.0504 0.0465 0.0465 0.0262 0.0266 0.0266 0.0155 0.0155
0.0073 0.0021 0.0037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5335.87632879
-Hartree energ DENC = -11628.56724352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 85.73795012
PAW double counting = 28068477.44375616-28068071.22933094
entropy T*S EENTRO = -0.00776524
eigenvalues EBANDS = -17743776.88036437
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -17742549.99274523 eV
energy without entropy =-17742549.98498000 energy(sigma->0) =-17742549.99015682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 84) ---------------------------------------
eigenvalue-minimisations : 1566
total energy-change (2. order) : 0.5352536E+07 (-0.7849870E+07)
number of electron 170.9726879 magnetization
augmentation part -0.1020476 magnetization
Broyden mixing:
rms(total) = 0.33351E+03 rms(broyden)= 0.33351E+03
rms(prec ) = 0.33356E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2090
1.9611 1.1230 0.4744 0.4744 0.3830 0.3830 0.2822 0.3018 0.2821 0.2821
0.2510 0.2244 0.2244 0.1636 0.1636 0.2113 0.2113 0.1709 0.1709 0.1972
0.1327 0.1067 0.1067 0.0721 0.0721 0.0781 0.0781 0.0773 0.0773 0.0528
0.0528 0.0548 0.0548 0.0483 0.0358 0.0358 0.0280 0.0280 0.0181 0.0181
0.0177 0.0074 0.0037 0.0021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5335.87632879
-Hartree energ DENC = -11628.96896556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 84.22692374
PAW double counting = 28181156.09621480-28180749.64558296
entropy T*S EENTRO = 0.00943022
eigenvalues EBANDS = -12391239.05928162
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -12390013.83100882 eV
energy without entropy =-12390013.84043904 energy(sigma->0) =-12390013.83415223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 85) ---------------------------------------
eigenvalue-minimisations : 1512
total energy-change (2. order) :-0.2381461E+07 (-0.1321294E+08)
number of electron 171.2281065 magnetization
augmentation part 0.4839921 magnetization
Broyden mixing:
rms(total) = 0.32111E+03 rms(broyden)= 0.32111E+03
rms(prec ) = 0.32116E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1837
1.7865 0.9974 0.3323 0.3323 0.2831 0.3355 0.2592 0.2592 0.2375 0.2049
0.2049 0.1808 0.1808 0.1325 0.1325 0.1416 0.1416 0.1141 0.1361 0.1184
0.1184 0.0857 0.0569 0.0569 0.0491 0.0491 0.0579 0.0579 0.0491 0.0419
0.0419 0.0346 0.0346 0.0362 0.0148 0.0148 0.0137 0.0137 0.0037 0.0037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5335.87632879
-Hartree energ DENC = -11663.13808289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 85.85974732
PAW double counting = 28175539.91502179-28175133.39723800
entropy T*S EENTRO = 0.01372291
eigenvalues EBANDS = -14772667.63316885
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -14771474.86974517 eV
energy without entropy =-14771474.88346808 energy(sigma->0) =-14771474.87431947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 86) ---------------------------------------
eigenvalue-minimisations : 1449
total energy-change (2. order) :-0.1142143E+08 (-0.2402251E+08)
number of electron 171.2116123 magnetization
augmentation part 0.8339648 magnetization
Broyden mixing:
rms(total) = 0.29090E+03 rms(broyden)= 0.29090E+03
rms(prec ) = 0.29094E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1776
1.7007 0.9881 0.2981 0.3299 0.3134 0.3134 0.2733 0.2382 0.2382 0.1692
0.1692 0.1816 0.1816 0.1376 0.1376 0.1210 0.1283 0.1283 0.1471 0.1471
0.1342 0.0940 0.0596 0.0596 0.0522 0.0522 0.0634 0.0634 0.0523 0.0523
0.0476 0.0476 0.0285 0.0285 0.0145 0.0145 0.0165 0.0165 0.0035 0.0035
0.0344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5335.87632879
-Hartree energ DENC = -11638.85472863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 86.20688649
PAW double counting = 26075517.23760366-26075112.04351381
entropy T*S EENTRO = 0.00554396
eigenvalues EBANDS = -26194121.96179815
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -26192905.89975393 eV
energy without entropy =-26192905.90529789 energy(sigma->0) =-26192905.90160191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 87) ---------------------------------------
eigenvalue-minimisations : 1575
total energy-change (2. order) : 0.1253497E+08 (-0.1120372E+08)
number of electron 171.3372030 magnetization
augmentation part 0.5166917 magnetization
Broyden mixing:
rms(total) = 0.33778E+03 rms(broyden)= 0.33778E+03
rms(prec ) = 0.33782E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1759
1.7126 0.9898 0.3744 0.3022 0.3045 0.3045 0.2854 0.2502 0.2502 0.2140
0.2140 0.1747 0.1747 0.1346 0.1341 0.1341 0.1378 0.1378 0.1070 0.1070
0.0658 0.1014 0.0952 0.0817 0.0817 0.0612 0.0612 0.0544 0.0544 0.0428
0.0292 0.0292 0.0408 0.0408 0.0353 0.0178 0.0088 0.0088 0.0025 0.0089
0.0089 0.0120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5335.87632879
-Hartree energ DENC = -11624.83365601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 85.96716156
PAW double counting = 25825106.49096926-25824701.36999239
entropy T*S EENTRO = 0.00677348
eigenvalues EBANDS = -13659167.48231313
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -13657937.71080467 eV
energy without entropy =-13657937.71757815 energy(sigma->0) =-13657937.71306250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 88) ---------------------------------------
eigenvalue-minimisations : 1458
total energy-change (2. order) : 0.3368574E+07 (-0.9209340E+07)
number of electron 170.1892826 magnetization
augmentation part 0.9980545 magnetization
Broyden mixing:
rms(total) = 0.31479E+03 rms(broyden)= 0.31478E+03
rms(prec ) = 0.31484E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1728
1.7143 0.9895 0.3700 0.3106 0.3036 0.3036 0.2816 0.2543 0.2543 0.2133
0.2133 0.1774 0.1774 0.1345 0.1343 0.1343 0.1401 0.1401 0.0962 0.0962
0.0980 0.0980 0.0926 0.0926 0.0628 0.0597 0.0597 0.0503 0.0503 0.0412
0.0406 0.0406 0.0289 0.0289 0.0233 0.0233 0.0350 0.0139 0.0139 0.0137
0.0137 0.0044 0.0044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5335.87632879
-Hartree energ DENC = -11624.27481612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 87.09415327
PAW double counting = 25931873.65783560-25931469.33767121
entropy T*S EENTRO = 0.00181561
eigenvalues EBANDS = -10290594.17137882
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -10289363.51980911 eV
energy without entropy =-10289363.52162472 energy(sigma->0) =-10289363.52041431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 89) ---------------------------------------
eigenvalue-minimisations : 1431
total energy-change (2. order) :-0.2840041E+08 (-0.3651467E+08)
number of electron 169.5035350 magnetization
augmentation part 0.0867496 magnetization
Broyden mixing:
rms(total) = 0.29487E+03 rms(broyden)= 0.29487E+03
rms(prec ) = 0.29490E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1710
1.7148 0.9777 0.3300 0.3682 0.2911 0.2663 0.2663 0.2560 0.2560 0.1954
0.1954 0.2119 0.2119 0.1389 0.1745 0.1232 0.1232 0.0974 0.1022 0.1022
0.1122 0.1122 0.0955 0.0920 0.0920 0.0477 0.0477 0.0435 0.0397 0.0397
0.0464 0.0464 0.0287 0.0287 0.0448 0.0448 0.0460 0.0139 0.0139 0.0353
0.0206 0.0206 0.0036 0.0036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5335.87632879
-Hartree energ DENC = -11626.16673576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 85.69595467
PAW double counting = 25945083.48925369-25944678.67879161
entropy T*S EENTRO = -0.02346711
eigenvalues EBANDS = -38691000.27593239
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -38689772.44946595 eV
energy without entropy =-38689772.42599884 energy(sigma->0) =-38689772.44164358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 90) ---------------------------------------
eigenvalue-minimisations : 1449
total energy-change (2. order) : 0.1621309E+08 (-0.1755588E+08)
number of electron 171.6024603 magnetization
augmentation part -1.9234139 magnetization
Broyden mixing:
rms(total) = 0.39452E+03 rms(broyden)= 0.39452E+03
rms(prec ) = 0.39454E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1495
1.6741 0.7960 0.2861 0.2861 0.2501 0.2501 0.2359 0.2158 0.1967 0.1967
0.1578 0.1071 0.1071 0.0996 0.0996 0.0886 0.0933 0.0933 0.0740 0.0740
0.0725 0.0592 0.0592 0.0491 0.0431 0.0431 0.0454 0.0454 0.0367 0.0367
0.0298 0.0129 0.0129 0.0117 0.0117 0.0105 0.0080 0.0030 0.0030 0.0058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5335.87632879
-Hartree energ DENC = -11590.31897914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 82.06370078
PAW double counting = 25891757.88248452-25891353.27354258
entropy T*S EENTRO = 0.00546303
eigenvalues EBANDS = -22477943.06448517
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -22476683.19510600 eV
energy without entropy =-22476683.20056903 energy(sigma->0) =-22476683.19692701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 91) ---------------------------------------
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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 = 10 2 18 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
-----------------------------------------------------------------------------