vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.01.09 20:04:57
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.77 0.32 0.72
NPAR = 4
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 3 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.372 0.654 0.777- 25 0.28 24 2.40
2 0.613 0.915 0.254- 33 1.43 14 1.70
3 0.811 0.345 0.084- 26 1.74 6 2.53
4 0.397 0.173 0.063- 41 1.57 27 1.66 21 2.31
5 0.674 0.723 0.756-
6 0.986 0.394 0.759- 26 1.46 36 1.69 3 2.53
7 0.702 0.507 0.214- 12 1.40 8 2.64
8 0.455 0.574 0.089- 24 2.08 7 2.64
9 0.841 0.232 0.327- 20 1.07 16 1.30 15 1.54 13 2.46
10 0.213 0.301 0.502- 40 1.11 13 1.49 19 1.82
11 0.884 0.028 0.996-
12 0.633 0.461 0.111- 7 1.40
13 0.151 0.249 0.412- 38 1.25 10 1.49 15 1.90 19 2.20 9 2.46
14 0.426 0.930 0.407- 2 1.70 28 1.86 33 2.10 18 2.42
15 0.990 0.192 0.376- 9 1.54 13 1.90 20 2.33 16 2.39
16 0.696 0.220 0.442- 20 0.33 9 1.30 15 2.39 21 2.53
17 0.454 0.801 0.121-
18 0.222 0.922 0.067- 28 0.85 29 0.93 23 2.42 14 2.42 22 2.44
19 0.171 0.271 0.803- 38 1.54 10 1.82 13 2.20 21 2.39
20 0.716 0.231 0.417- 16 0.33 9 1.07 15 2.33
21 0.454 0.234 0.754- 27 1.83 4 2.31 19 2.39 16 2.53
22 0.083 0.962 0.707- 18 2.44
23 0.073 0.838 0.094- 18 2.42
24 0.422 0.633 0.352- 8 2.08 25 2.37 1 2.40
25 0.350 0.662 0.755- 1 0.28 24 2.37
26 0.015 0.369 1.000- 6 1.46 3 1.74
27 0.470 0.162 0.780- 4 1.66 21 1.83
28 0.331 0.920 0.095- 18 0.85 29 1.33 14 1.86
29 0.204 0.953 0.158- 18 0.93 28 1.33
30 0.211 0.461 0.148- 32 1.04
31 0.809 0.835 0.803-
32 0.197 0.447 0.326- 30 1.04
33 0.550 0.953 0.079- 2 1.43 14 2.10
34 0.494 0.395 0.601-
35 0.336 0.862 0.550-
36 0.111 0.447 0.697- 6 1.69
37 0.598 0.936 0.745-
38 0.070 0.240 0.608- 13 1.25 19 1.54
39 0.974 0.789 0.419-
40 0.303 0.326 0.389- 10 1.11
41 0.266 0.170 0.841- 4 1.57
42 0.912 0.245 0.988-
43 0.298 0.675 0.113-
44 0.595 0.564 0.494-
-----------------------------------------------------------------------------
| |
| 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)
0.372002540 0.654358190 0.777389570
0.613459930 0.914624980 0.253539340
0.810833550 0.345238130 0.084291060
0.396959940 0.173427440 0.062548820
0.674261650 0.723409430 0.756075040
0.986439970 0.393616770 0.758968590
0.702408310 0.507217240 0.214402670
0.454821880 0.574281290 0.088535200
0.840651020 0.231622330 0.326536390
0.213120950 0.301134390 0.502109100
0.883942040 0.027836590 0.996062630
0.632627820 0.461311700 0.110908340
0.150809430 0.249065550 0.411871960
0.426302020 0.929517510 0.406863800
0.990218370 0.192300820 0.375638200
0.696383160 0.220236400 0.441775320
0.454488000 0.801041610 0.120722960
0.222174690 0.922280690 0.067131620
0.170948810 0.271414730 0.803061120
0.715899870 0.230684380 0.417145170
0.454250030 0.233591980 0.753559600
0.083448020 0.962366190 0.707260220
0.072960080 0.838470800 0.094436850
0.422266240 0.633116380 0.352086280
0.350376730 0.661970200 0.755120800
0.015144320 0.368964060 0.999773630
0.470347730 0.161884830 0.780195560
0.331302290 0.919722770 0.095242630
0.203777360 0.952925200 0.158299150
0.210647210 0.461455360 0.147746410
0.808954700 0.835068450 0.803185980
0.197210440 0.446560490 0.325761810
0.549773020 0.952594080 0.079200620
0.493730790 0.395308760 0.601303910
0.335879770 0.861780370 0.550317290
0.110950260 0.447156300 0.697447320
0.597501830 0.936055450 0.744665400
0.070068030 0.239649780 0.607865140
0.974323330 0.788714740 0.418845770
0.303135910 0.325770320 0.388968480
0.266483020 0.169642850 0.840810180
0.912148330 0.245452050 0.988232640
0.298019870 0.675341680 0.112930060
0.595146740 0.563998720 0.494451900
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)
0.37200254 0.65435819 0.77738957
0.61345993 0.91462498 0.25353934
0.81083355 0.34523813 0.08429106
0.39695994 0.17342744 0.06254882
0.67426165 0.72340943 0.75607504
0.98643997 0.39361677 0.75896859
0.70240831 0.50721724 0.21440267
0.45482188 0.57428129 0.08853520
0.84065102 0.23162233 0.32653639
0.21312095 0.30113439 0.50210910
0.88394204 0.02783659 0.99606263
0.63262782 0.46131170 0.11090834
0.15080943 0.24906555 0.41187196
0.42630202 0.92951751 0.40686380
0.99021837 0.19230082 0.37563820
0.69638316 0.22023640 0.44177532
0.45448800 0.80104161 0.12072296
0.22217469 0.92228069 0.06713162
0.17094881 0.27141473 0.80306112
0.71589987 0.23068438 0.41714517
0.45425003 0.23359198 0.75355960
0.08344802 0.96236619 0.70726022
0.07296008 0.83847080 0.09443685
0.42226624 0.63311638 0.35208628
0.35037673 0.66197020 0.75512080
0.01514432 0.36896406 0.99977363
0.47034773 0.16188483 0.78019556
0.33130229 0.91972277 0.09524263
0.20377736 0.95292520 0.15829915
0.21064721 0.46145536 0.14774641
0.80895470 0.83506845 0.80318598
0.19721044 0.44656049 0.32576181
0.54977302 0.95259408 0.07920062
0.49373079 0.39530876 0.60130391
0.33587977 0.86178037 0.55031729
0.11095026 0.44715630 0.69744732
0.59750183 0.93605545 0.74466540
0.07006803 0.23964978 0.60786514
0.97432333 0.78871474 0.41884577
0.30313591 0.32577032 0.38896848
0.26648302 0.16964285 0.84081018
0.91214833 0.24545205 0.98823264
0.29801987 0.67534168 0.11293006
0.59514674 0.56399872 0.49445190
position of ions in cartesian coordinates (Angst):
2.85069266 16.57240639 4.21238645
4.70100479 23.16397517 1.37383587
6.21349858 8.74356993 0.45674207
3.04194372 4.39225803 0.33892891
5.16693445 18.32121191 4.09689089
7.55918813 9.96881704 4.11256997
5.38262512 12.84588526 1.16176874
3.48534555 14.54436281 0.47973949
6.44199283 5.86611345 1.76937988
1.63316715 7.62658979 2.72074343
6.77373625 0.70499505 5.39729485
4.84789025 11.68327238 0.60097126
1.15566774 6.30788393 2.23178176
3.26679501 23.54114636 2.20464439
7.58814239 4.87024903 2.03544442
5.33645379 5.57775111 2.39381700
3.48278699 20.28734002 0.65415305
1.70254687 23.35786521 0.36376141
1.30999783 6.87390373 4.35149108
5.48601229 5.84235874 2.26035533
3.48096340 5.91599720 4.08326066
0.63947052 24.37307860 3.83238145
0.55910039 21.23527917 0.51171835
3.23586842 16.03443206 1.90782528
2.68497192 16.76518968 4.09172022
0.11605244 9.34445758 5.41740338
3.60432169 4.09992758 4.22759107
2.53880258 23.29308282 0.51608457
1.56156629 24.13397420 0.85776452
1.61421063 11.68691074 0.80058313
6.19910076 21.14911058 4.35216765
1.51124332 11.30968028 1.76518272
4.21296563 24.12558819 0.42915886
3.78350842 10.01166872 3.25824341
2.57388027 21.82562201 2.98196578
0.85022294 11.32476989 3.77920897
4.57871627 23.70672754 4.03506628
0.53693832 6.06941826 3.29379628
7.46633711 19.97514725 2.26957025
2.32296079 8.25052428 2.10767627
2.04208603 4.29640875 4.55603927
6.98988387 6.21636771 5.35486703
2.28375607 17.10383846 0.61192621
4.56066898 14.28394438 2.67925190
--------------------------------------------------------------------------------------------------------
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 107437. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4321. kBytes
fftplans : 10406. kBytes
grid : 28949. kBytes
one-center: 135. kBytes
wavefun : 33626. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 17
(NGX = 80 NGY =252 NGZ = 56)
gives a total of 35275 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 168.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1449
Maximum index for augmentation-charges 1110 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.174
Maximum number of real-space cells 3x 1x 5
Maximum number of reciprocal cells 2x 6x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) : 0.2388824E+04 (-0.5859737E+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 = 150.87840292
-Hartree energ DENC = -5039.53758133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 45.22000797
PAW double counting = 5642.42690935 -5222.73511433
entropy T*S EENTRO = -0.01804832
eigenvalues EBANDS = -215.04458140
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2388.82391863 eV
energy without entropy = 2388.84196695 energy(sigma->0) = 2388.82993474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1288
total energy-change (2. order) :-0.1165606E+04 (-0.1101526E+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 = 150.87840292
-Hartree energ DENC = -5039.53758133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 45.22000797
PAW double counting = 5642.42690935 -5222.73511433
entropy T*S EENTRO = 0.01538049
eigenvalues EBANDS = -1380.68371335
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1223.21821549 eV
energy without entropy = 1223.20283500 energy(sigma->0) = 1223.21308866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1360
total energy-change (2. order) :-0.2738056E+03 (-0.2653132E+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 = 150.87840292
-Hartree energ DENC = -5039.53758133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 45.22000797
PAW double counting = 5642.42690935 -5222.73511433
entropy T*S EENTRO = -0.03083396
eigenvalues EBANDS = -1654.44314195
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 949.41257244 eV
energy without entropy = 949.44340639 energy(sigma->0) = 949.42285042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1248
total energy-change (2. order) :-0.2199904E+02 (-0.2177420E+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 = 150.87840292
-Hartree energ DENC = -5039.53758133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 45.22000797
PAW double counting = 5642.42690935 -5222.73511433
entropy T*S EENTRO = -0.01225181
eigenvalues EBANDS = -1676.46076694
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 927.41352960 eV
energy without entropy = 927.42578141 energy(sigma->0) = 927.41761353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1328
total energy-change (2. order) :-0.6379904E+00 (-0.6339204E+00)
number of electron 168.0000088 magnetization
augmentation part 0.6609440 magnetization
Broyden mixing:
rms(total) = 0.19003E+03 rms(broyden)= 0.19003E+03
rms(prec ) = 0.19007E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 150.87840292
-Hartree energ DENC = -5039.53758133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 45.22000797
PAW double counting = 5642.42690935 -5222.73511433
entropy T*S EENTRO = -0.01120412
eigenvalues EBANDS = -1677.09980505
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 926.77553918 eV
energy without entropy = 926.78674330 energy(sigma->0) = 926.77927389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1424
total energy-change (2. order) : 0.3838316E+02 (-0.2255011E+03)
number of electron 168.0000031 magnetization
augmentation part 1.5660053 magnetization
Broyden mixing:
rms(total) = 0.54595E+02 rms(broyden)= 0.54595E+02
rms(prec ) = 0.54811E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7861
0.7861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 150.87840292
-Hartree energ DENC = -5550.83210527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 65.44683095
PAW double counting = 4522426.14273387 -4522016.33160761
entropy T*S EENTRO = 0.00619182
eigenvalues EBANDS = -1137.78566658
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 965.15870386 eV
energy without entropy = 965.15251204 energy(sigma->0) = 965.15663992
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) : 0.2716850E+02 (-0.1410713E+03)
number of electron 168.0000053 magnetization
augmentation part -1.5975942 magnetization
Broyden mixing:
rms(total) = 0.48205E+02 rms(broyden)= 0.48205E+02
rms(prec ) = 0.48890E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6147
0.8992 0.3301
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 150.87840292
-Hartree energ DENC = -5451.27922986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 67.06598679
PAW double counting = 2770177.33709373 -2769768.17474802
entropy T*S EENTRO = 0.00822240
eigenvalues EBANDS = -1211.14244669
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 992.32720503 eV
energy without entropy = 992.31898263 energy(sigma->0) = 992.32446423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1396
total energy-change (2. order) : 0.7107055E+02 (-0.1726290E+03)
number of electron 168.0000059 magnetization
augmentation part 0.0842108 magnetization
Broyden mixing:
rms(total) = 0.36475E+02 rms(broyden)= 0.36474E+02
rms(prec ) = 0.36938E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5193
0.9950 0.3729 0.1900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 150.87840292
-Hartree energ DENC = -5493.88047990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 64.84709695
PAW double counting = 3123949.66345825 -3123540.36592036
entropy T*S EENTRO = -0.02283695
eigenvalues EBANDS = -1095.35589194
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1063.39775275 eV
energy without entropy = 1063.42058970 energy(sigma->0) = 1063.40536506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1184
total energy-change (2. order) : 0.3729414E+02 (-0.4302492E+02)
number of electron 168.0000060 magnetization
augmentation part 0.4854788 magnetization
Broyden mixing:
rms(total) = 0.40954E+02 rms(broyden)= 0.40953E+02
rms(prec ) = 0.41010E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5092
1.0052 0.4771 0.2245 0.3299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 150.87840292
-Hartree energ DENC = -5435.50293904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 64.41386335
PAW double counting = 3337862.00049645 -3337452.49568283
entropy T*S EENTRO = -0.00078027
eigenvalues EBANDS = -1116.23539152
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1100.69189282 eV
energy without entropy = 1100.69267309 energy(sigma->0) = 1100.69215291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1192
total energy-change (2. order) :-0.2251857E+02 (-0.9526865E+01)
number of electron 168.0000064 magnetization
augmentation part 0.6982479 magnetization
Broyden mixing:
rms(total) = 0.47234E+02 rms(broyden)= 0.47234E+02
rms(prec ) = 0.47296E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5161
0.9832 0.4383 0.4383 0.5065 0.2144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 150.87840292
-Hartree energ DENC = -5375.46632620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 62.19950242
PAW double counting = 3244405.76449566 -3243995.61322170
entropy T*S EENTRO = -0.01795746
eigenvalues EBANDS = -1197.20550036
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1078.17331903 eV
energy without entropy = 1078.19127650 energy(sigma->0) = 1078.17930485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.1766107E+02 (-0.7073740E+01)
number of electron 168.0000069 magnetization
augmentation part 0.8739353 magnetization
Broyden mixing:
rms(total) = 0.45078E+02 rms(broyden)= 0.45078E+02
rms(prec ) = 0.45270E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5293
0.9839 0.6453 0.6453 0.5117 0.2317 0.1577
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 150.87840292
-Hartree energ DENC = -5377.83611267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 62.25464986
PAW double counting = 3255917.65161582 -3255507.41996373
entropy T*S EENTRO = 0.01541531
eigenvalues EBANDS = -1212.66568177
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1060.51224950 eV
energy without entropy = 1060.49683419 energy(sigma->0) = 1060.50711107
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1184
total energy-change (2. order) : 0.1744852E+02 (-0.1069311E+02)
number of electron 168.0000067 magnetization
augmentation part 0.7317692 magnetization
Broyden mixing:
rms(total) = 0.48155E+02 rms(broyden)= 0.48155E+02
rms(prec ) = 0.48260E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5993
0.9724 0.9724 0.9856 0.4607 0.2106 0.2967 0.2967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 150.87840292
-Hartree energ DENC = -5360.29768926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 62.57371438
PAW double counting = 3307274.25868278 -3306864.06442577
entropy T*S EENTRO = -0.00218927
eigenvalues EBANDS = -1213.01964818
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1077.96077136 eV
energy without entropy = 1077.96296064 energy(sigma->0) = 1077.96150112
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1216
total energy-change (2. order) :-0.5758947E+02 (-0.2694355E+02)
number of electron 168.0000079 magnetization
augmentation part 0.5847828 magnetization
Broyden mixing:
rms(total) = 0.35159E+02 rms(broyden)= 0.35159E+02
rms(prec ) = 0.35832E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6278
1.1446 1.1446 0.9487 0.5146 0.4401 0.4401 0.2080 0.1818
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 150.87840292
-Hartree energ DENC = -5414.97525513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 64.92149714
PAW double counting = 3619884.57874920 -3619474.63544255
entropy T*S EENTRO = -0.00573750
eigenvalues EBANDS = -1218.02483238
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1020.37130546 eV
energy without entropy = 1020.37704296 energy(sigma->0) = 1020.37321796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1160
total energy-change (2. order) : 0.5138843E+02 (-0.1860808E+02)
number of electron 168.0000037 magnetization
augmentation part 1.0889787 magnetization
Broyden mixing:
rms(total) = 0.14425E+02 rms(broyden)= 0.14424E+02
rms(prec ) = 0.14857E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5962
1.2032 1.2032 0.9285 0.4134 0.4134 0.5094 0.2059 0.2445 0.2445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 150.87840292
-Hartree energ DENC = -5468.05753330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 66.02385882
PAW double counting = 3809306.56409436 -3808896.37580828
entropy T*S EENTRO = -0.03194353
eigenvalues EBANDS = -1114.87526214
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1071.75973261 eV
energy without entropy = 1071.79167614 energy(sigma->0) = 1071.77038046
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1216
total energy-change (2. order) : 0.1626742E+02 (-0.4641174E+01)
number of electron 168.0000067 magnetization
augmentation part 0.4733178 magnetization
Broyden mixing:
rms(total) = 0.13020E+02 rms(broyden)= 0.13019E+02
rms(prec ) = 0.13481E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6544
1.3826 1.3826 0.9381 0.5178 0.5178 0.5108 0.4420 0.4420 0.2134 0.1970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 150.87840292
-Hartree energ DENC = -5479.86538973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 67.48151483
PAW double counting = 3813653.84085827 -3813244.26904131
entropy T*S EENTRO = -0.00633349
eigenvalues EBANDS = -1087.66678599
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1088.02714925 eV
energy without entropy = 1088.03348275 energy(sigma->0) = 1088.02926042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1320
total energy-change (2. order) :-0.2906855E+02 (-0.2279691E+02)
number of electron 168.0000042 magnetization
augmentation part 0.4767463 magnetization
Broyden mixing:
rms(total) = 0.14192E+02 rms(broyden)= 0.14191E+02
rms(prec ) = 0.14578E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6758
1.5368 1.5368 0.6002 0.6002 0.8553 0.5030 0.5030 0.5424 0.3491 0.2140
0.1934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 150.87840292
-Hartree energ DENC = -5453.93771431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 67.65485240
PAW double counting = 3959259.76674922 -3958850.41317295
entropy T*S EENTRO = -0.01729794
eigenvalues EBANDS = -1142.60713928
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1058.95860382 eV
energy without entropy = 1058.97590176 energy(sigma->0) = 1058.96436980
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) : 0.5457896E-01 (-0.1534909E+02)
number of electron 168.0000029 magnetization
augmentation part 0.6240148 magnetization
Broyden mixing:
rms(total) = 0.20462E+02 rms(broyden)= 0.20462E+02
rms(prec ) = 0.20787E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6389
1.2370 1.2370 1.0316 0.6273 0.6273 0.6243 0.5396 0.5396 0.3973 0.3973
0.2130 0.1954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 150.87840292
-Hartree energ DENC = -5452.29197056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 69.33506121
PAW double counting = 4254863.47831750 -4254454.43017680
entropy T*S EENTRO = 0.02522779
eigenvalues EBANDS = -1145.61560305
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1059.01318277 eV
energy without entropy = 1058.98795499 energy(sigma->0) = 1059.00477351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1304
total energy-change (2. order) :-0.1267597E+02 (-0.1343416E+02)
number of electron 168.0000031 magnetization
augmentation part 0.0248464 magnetization
Broyden mixing:
rms(total) = 0.20101E+02 rms(broyden)= 0.20101E+02
rms(prec ) = 0.20662E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5900
1.2273 1.2273 1.0472 0.6269 0.6269 0.6275 0.5386 0.5386 0.3974 0.3974
0.2130 0.1953 0.0067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 150.87840292
-Hartree energ DENC = -5484.40660721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.19147607
PAW double counting = 4439946.29711388 -4439537.91768531
entropy T*S EENTRO = -0.04275993
eigenvalues EBANDS = -1127.29664667
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1046.33721752 eV
energy without entropy = 1046.37997744 energy(sigma->0) = 1046.35147083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) :-0.3636447E+01 (-0.3538352E+01)
number of electron 168.0000035 magnetization
augmentation part 0.0192753 magnetization
Broyden mixing:
rms(total) = 0.20563E+02 rms(broyden)= 0.20563E+02
rms(prec ) = 0.21143E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5505
1.2300 1.2300 1.0438 0.6269 0.6269 0.6273 0.5392 0.5392 0.3943 0.3943
0.2130 0.1954 0.0200 0.0270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 150.87840292
-Hartree energ DENC = -5484.59925246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.20322243
PAW double counting = 4440327.58302593 -4439919.20388420
entropy T*S EENTRO = -0.03837637
eigenvalues EBANDS = -1130.75629156
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1042.70077045 eV
energy without entropy = 1042.73914682 energy(sigma->0) = 1042.71356257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1264
total energy-change (2. order) :-0.4789917E+00 (-0.1901641E+00)
number of electron 168.0000032 magnetization
augmentation part 0.0264352 magnetization
Broyden mixing:
rms(total) = 0.20921E+02 rms(broyden)= 0.20921E+02
rms(prec ) = 0.21491E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5183
1.2327 1.2327 1.0358 0.6267 0.6267 0.6286 0.5402 0.5402 0.3938 0.3938
0.2130 0.1954 0.0313 0.0313 0.0520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 150.87840292
-Hartree energ DENC = -5484.11519580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.16343203
PAW double counting = 4443654.16821888 -4443245.76148664
entropy T*S EENTRO = -0.03633069
eigenvalues EBANDS = -1131.70918574
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1042.22177872 eV
energy without entropy = 1042.25810941 energy(sigma->0) = 1042.23388895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1208
total energy-change (2. order) : 0.4128691E+00 (-0.1420358E-01)
number of electron 168.0000032 magnetization
augmentation part 0.0306165 magnetization
Broyden mixing:
rms(total) = 0.21011E+02 rms(broyden)= 0.21011E+02
rms(prec ) = 0.21574E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4959
1.2353 1.2353 1.0375 0.6264 0.6264 0.6257 0.5399 0.5399 0.3937 0.3937
0.2130 0.1954 0.0838 0.0715 0.0715 0.0450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 150.87840292
-Hartree energ DENC = -5484.48094650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.17249173
PAW double counting = 4441211.88959393 -4440803.48417823
entropy T*S EENTRO = -0.03530122
eigenvalues EBANDS = -1130.93933855
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1042.63464785 eV
energy without entropy = 1042.66994907 energy(sigma->0) = 1042.64641492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) :-0.3705352E+01 (-0.2982970E+00)
number of electron 168.0000032 magnetization
augmentation part 0.0444511 magnetization
Broyden mixing:
rms(total) = 0.19151E+02 rms(broyden)= 0.19151E+02
rms(prec ) = 0.19719E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5301
1.3659 1.3659 0.9215 0.6289 0.6289 0.5521 0.5521 0.5969 0.3539 0.3539
0.4058 0.4058 0.2132 0.1954 0.2086 0.2086 0.0548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 150.87840292
-Hartree energ DENC = -5481.82435626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.23834568
PAW double counting = 4495842.63053328 -4495434.21233819
entropy T*S EENTRO = -0.02620301
eigenvalues EBANDS = -1137.38901195
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1038.92929623 eV
energy without entropy = 1038.95549924 energy(sigma->0) = 1038.93803057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.6747650E+01 (-0.8817920E-01)
number of electron 168.0000031 magnetization
augmentation part 0.0524042 magnetization
Broyden mixing:
rms(total) = 0.19179E+02 rms(broyden)= 0.19179E+02
rms(prec ) = 0.19773E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5656
1.5046 1.5046 0.6491 0.6491 0.5951 0.5951 0.7085 0.7085 0.5574 0.5574
0.3905 0.3905 0.3518 0.3518 0.1954 0.2118 0.2053 0.0548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 150.87840292
-Hartree energ DENC = -5482.56477175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.37677786
PAW double counting = 4552501.42724690 -4552093.02520185
entropy T*S EENTRO = -0.03695433
eigenvalues EBANDS = -1143.50777767
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1032.18164584 eV
energy without entropy = 1032.21860017 energy(sigma->0) = 1032.19396395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1352
total energy-change (2. order) :-0.1516032E+02 (-0.2366536E+01)
number of electron 168.0000033 magnetization
augmentation part 0.2391959 magnetization
Broyden mixing:
rms(total) = 0.15391E+02 rms(broyden)= 0.15391E+02
rms(prec ) = 0.16048E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5632
1.5003 1.5003 0.7465 0.7465 0.5879 0.5879 0.7511 0.6687 0.5647 0.5647
0.4237 0.4237 0.3747 0.3747 0.2138 0.1953 0.2107 0.2107 0.0548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 150.87840292
-Hartree energ DENC = -5475.86340336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.59854835
PAW double counting = 4678515.70386793 -4678107.53841601
entropy T*S EENTRO = 0.03145176
eigenvalues EBANDS = -1165.42304540
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1017.02132994 eV
energy without entropy = 1016.98987819 energy(sigma->0) = 1017.01084603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) :-0.5284942E+01 (-0.4751582E+00)
number of electron 168.0000034 magnetization
augmentation part 0.2859231 magnetization
Broyden mixing:
rms(total) = 0.16318E+02 rms(broyden)= 0.16318E+02
rms(prec ) = 0.16923E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6129
2.2512 0.8938 0.8938 0.8542 0.8542 0.9872 0.5819 0.5819 0.5489 0.5489
0.5289 0.5289 0.4548 0.4548 0.3096 0.3096 0.1953 0.2130 0.2130 0.0548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 150.87840292
-Hartree energ DENC = -5479.73808174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.78954692
PAW double counting = 4773736.01004412 -4773327.97009885
entropy T*S EENTRO = 0.04413324
eigenvalues EBANDS = -1166.91148278
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1011.73638760 eV
energy without entropy = 1011.69225435 energy(sigma->0) = 1011.72167652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1304
total energy-change (2. order) :-0.2544336E+02 (-0.2938665E+01)
number of electron 168.0000034 magnetization
augmentation part 0.2490316 magnetization
Broyden mixing:
rms(total) = 0.21632E+02 rms(broyden)= 0.21632E+02
rms(prec ) = 0.22106E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6466
2.4735 1.3365 1.3365 1.1474 0.6843 0.6843 0.5771 0.5771 0.5509 0.5509
0.5361 0.5361 0.4379 0.4379 0.3752 0.3752 0.2829 0.1953 0.2148 0.2148
0.0548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 150.87840292
-Hartree energ DENC = -5493.11284548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.35647254
PAW double counting = 5293017.63603247 -5292610.34714797
entropy T*S EENTRO = -0.04164857
eigenvalues EBANDS = -1179.71015815
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 986.29303153 eV
energy without entropy = 986.33468010 energy(sigma->0) = 986.30691439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.1652180E+02 (-0.3263204E+01)
number of electron 168.0000031 magnetization
augmentation part 0.1544297 magnetization
Broyden mixing:
rms(total) = 0.22655E+02 rms(broyden)= 0.22655E+02
rms(prec ) = 0.23220E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6178
2.4713 1.3353 1.3353 1.1480 0.6846 0.6846 0.5774 0.5774 0.5509 0.5509
0.5361 0.5361 0.4386 0.4386 0.3757 0.3757 0.2841 0.1953 0.2147 0.2147
0.0548 0.0122
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 150.87840292
-Hartree energ DENC = -5478.70728723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.76352877
PAW double counting = 5496749.85150367 -5496342.60261306
entropy T*S EENTRO = 0.00522393
eigenvalues EBANDS = -1211.05144715
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 969.77123562 eV
energy without entropy = 969.76601169 energy(sigma->0) = 969.76949431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1168
total energy-change (2. order) : 0.6048719E-01 (-0.3674987E+00)
number of electron 168.0000030 magnetization
augmentation part 0.1634069 magnetization
Broyden mixing:
rms(total) = 0.22457E+02 rms(broyden)= 0.22457E+02
rms(prec ) = 0.23007E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6225
2.1655 1.4067 1.4067 1.2326 0.6890 0.6890 0.5764 0.5764 0.4346 0.5428
0.5428 0.5629 0.5629 0.4394 0.4394 0.3874 0.3874 0.2992 0.2992 0.1953
0.2138 0.2138 0.0548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 150.87840292
-Hartree energ DENC = -5475.75769119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.70917677
PAW double counting = 5488988.27914359 -5488581.00189773
entropy T*S EENTRO = -0.00224989
eigenvalues EBANDS = -1213.90708542
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 969.83172281 eV
energy without entropy = 969.83397270 energy(sigma->0) = 969.83247277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) :-0.2203491E+06 (-0.1765866E+06)
number of electron 168.0002743 magnetization
augmentation part -1.0468815 magnetization
Broyden mixing:
rms(total) = 0.19629E+04 rms(broyden)= 0.19629E+04
rms(prec ) = 0.19630E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5965
2.1711 1.4065 1.4065 1.2309 0.6889 0.6889 0.5764 0.5764 0.4308 0.5428
0.5428 0.5626 0.5626 0.4392 0.4392 0.3874 0.3874 0.2992 0.2992 0.1953
0.2138 0.2138 0.0548 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 150.87840292
-Hartree energ DENC = -5472.66262856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 74.13085094
PAW double counting = 5582973.67897983 -5583705.11855436
entropy T*S EENTRO = 0.03688228
eigenvalues EBANDS = -220427.86786952
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -219379.29001271 eV
energy without entropy = -219379.32689499 energy(sigma->0) = -219379.30230681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) : 0.2149317E+06 (-0.5391889E+03)
number of electron 168.0002843 magnetization
augmentation part -0.8764949 magnetization
Broyden mixing:
rms(total) = 0.18641E+04 rms(broyden)= 0.18641E+04
rms(prec ) = 0.18641E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5689
2.2214 1.3876 1.3876 1.1440 0.6883 0.6883 0.5761 0.5761 0.3839 0.5422
0.5422 0.5741 0.5741 0.4314 0.4314 0.3919 0.3919 0.3011 0.3011 0.1953
0.2138 0.2138 0.0548 0.0095 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 150.87840292
-Hartree energ DENC = -5475.27517841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 80.62747247
PAW double counting = 5592929.10290318 -5592554.23241239
entropy T*S EENTRO = 0.02816046
eigenvalues EBANDS = -6606.33519925
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4447.57192726 eV
energy without entropy = -4447.60008772 energy(sigma->0) = -4447.58131408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1220
total energy-change (2. order) : 0.5377254E+04 (-0.5894408E+03)
number of electron 168.0001439 magnetization
augmentation part -0.6807132 magnetization
Broyden mixing:
rms(total) = 0.41881E+02 rms(broyden)= 0.41857E+02
rms(prec ) = 0.42012E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5771
2.3090 1.4004 1.4004 1.0808 0.7775 0.6895 0.6895 0.5742 0.5742 0.6127
0.6127 0.5460 0.5460 0.4332 0.4332 0.4009 0.4009 0.3090 0.3090 0.1954
0.2128 0.2128 0.1792 0.0548 0.0005 0.0485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 150.87840292
-Hartree energ DENC = -5566.87828099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 86.39737797
PAW double counting = 6218894.40346235 -6218486.89095344
entropy T*S EENTRO = -0.01046136
eigenvalues EBANDS = -1175.85105599
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 929.68241523 eV
energy without entropy = 929.69287658 energy(sigma->0) = 929.68590235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1324
total energy-change (2. order) :-0.3611750E+02 (-0.7824364E+02)
number of electron 167.9998990 magnetization
augmentation part 0.2034317 magnetization
Broyden mixing:
rms(total) = 0.34637E+02 rms(broyden)= 0.34635E+02
rms(prec ) = 0.35097E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5794
2.2544 1.4191 1.4191 1.0760 0.6391 0.6391 0.6856 0.6856 0.5828 0.5828
0.6418 0.6418 0.5472 0.5472 0.4436 0.4436 0.3930 0.3930 0.3180 0.3180
0.2491 0.1953 0.2147 0.2147 0.0548 0.0005 0.0428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 150.87840292
-Hartree energ DENC = -5458.13834541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 77.52146485
PAW double counting = 6181726.30509364 -6181316.80109019
entropy T*S EENTRO = 0.00410215
eigenvalues EBANDS = -1313.83863362
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 893.56491810 eV
energy without entropy = 893.56081595 energy(sigma->0) = 893.56355072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1148
total energy-change (2. order) :-0.3948740E+03 (-0.1301336E+03)
number of electron 167.9998316 magnetization
augmentation part 0.7213227 magnetization
Broyden mixing:
rms(total) = 0.10428E+03 rms(broyden)= 0.10427E+03
rms(prec ) = 0.10443E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5803
2.3552 1.3909 1.3909 1.0981 0.8026 0.8026 0.6821 0.6821 0.5818 0.5818
0.6377 0.6377 0.5471 0.5471 0.4432 0.4432 0.4018 0.4018 0.3170 0.3170
0.1953 0.2138 0.2138 0.2330 0.2330 0.0548 0.0005 0.0425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 150.87840292
-Hartree energ DENC = -5478.80762020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 77.56932149
PAW double counting = 5989993.95247027 -5989589.37310256
entropy T*S EENTRO = -0.03701704
eigenvalues EBANDS = -1683.12542837
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 498.69095029 eV
energy without entropy = 498.72796733 energy(sigma->0) = 498.70328931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1068
total energy-change (2. order) : 0.2697436E+03 (-0.3308346E+02)
number of electron 168.0000285 magnetization
augmentation part 0.8030035 magnetization
Broyden mixing:
rms(total) = 0.37364E+02 rms(broyden)= 0.37363E+02
rms(prec ) = 0.37775E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5769
2.0221 1.2808 1.2808 1.1222 1.1222 1.3008 0.6848 0.6848 0.5790 0.5790
0.6428 0.6428 0.5500 0.5500 0.4503 0.4503 0.4184 0.4184 0.3107 0.3107
0.3003 0.3003 0.1953 0.2142 0.2142 0.0548 0.0425 0.0074 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 150.87840292
-Hartree energ DENC = -5479.20875428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 78.15635111
PAW double counting = 5988746.12262695 -5988339.43265926
entropy T*S EENTRO = -0.01783732
eigenvalues EBANDS = -1415.69749774
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 768.43455614 eV
energy without entropy = 768.45239346 energy(sigma->0) = 768.44050191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) : 0.9606010E+02 (-0.2552525E+02)
number of electron 168.0000619 magnetization
augmentation part 0.5509934 magnetization
Broyden mixing:
rms(total) = 0.33513E+02 rms(broyden)= 0.33512E+02
rms(prec ) = 0.33989E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5595
1.9999 1.3227 1.3227 1.3270 1.0111 1.0111 0.6850 0.6850 0.5799 0.5799
0.6396 0.6396 0.5498 0.5498 0.4511 0.4511 0.4169 0.4169 0.3065 0.3065
0.3072 0.3072 0.1953 0.2142 0.2142 0.1853 0.0548 0.0122 0.0005 0.0425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 150.87840292
-Hartree energ DENC = -5488.85051880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 79.82785105
PAW double counting = 6214068.10365770 -6213658.35219361
entropy T*S EENTRO = 0.02638369
eigenvalues EBANDS = -1314.77285286
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 864.49465386 eV
energy without entropy = 864.46827017 energy(sigma->0) = 864.48585930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) :-0.7915368E+02 (-0.3615586E+01)
number of electron 167.9998498 magnetization
augmentation part 0.5102493 magnetization
Broyden mixing:
rms(total) = 0.36889E+02 rms(broyden)= 0.36889E+02
rms(prec ) = 0.37407E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5496
1.9695 1.3291 1.3291 1.3666 0.9817 0.9817 0.6852 0.6852 0.5799 0.5799
0.6373 0.6373 0.5513 0.5513 0.3771 0.4512 0.4512 0.4177 0.4177 0.3055
0.3055 0.3083 0.3083 0.1953 0.2142 0.2142 0.0548 0.0126 0.0005 0.0425
0.0970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 150.87840292
-Hartree energ DENC = -5514.91242674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 83.75038947
PAW double counting = 6539826.16465915 -6539418.80267639
entropy T*S EENTRO = -0.02976245
eigenvalues EBANDS = -1369.34153562
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 785.34097409 eV
energy without entropy = 785.37073654 energy(sigma->0) = 785.35089490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) :-0.3498007E+02 (-0.9618278E+00)
number of electron 167.9999912 magnetization
augmentation part 0.5066956 magnetization
Broyden mixing:
rms(total) = 0.38934E+02 rms(broyden)= 0.38934E+02
rms(prec ) = 0.39454E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5762
1.9743 1.4284 1.3473 1.3473 1.0599 1.0365 1.0365 0.6882 0.6882 0.5775
0.5775 0.6332 0.6332 0.5533 0.5533 0.4495 0.4495 0.4145 0.4145 0.3079
0.3079 0.3112 0.3112 0.3016 0.3016 0.1953 0.2142 0.2142 0.0548 0.0425
0.0005 0.0126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 150.87840292
-Hartree energ DENC = -5523.80045313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 85.47277236
PAW double counting = 6678404.63345278 -6677996.95870493
entropy T*S EENTRO = 0.00106723
eigenvalues EBANDS = -1397.49955970
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 750.36090130 eV
energy without entropy = 750.35983407 energy(sigma->0) = 750.36054555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 1248
total energy-change (2. order) : 0.1181779E+02 (-0.7973897E+00)
number of electron 168.0000008 magnetization
augmentation part 0.4956102 magnetization
Broyden mixing:
rms(total) = 0.38989E+02 rms(broyden)= 0.38989E+02
rms(prec ) = 0.39505E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5580
1.8352 1.5081 1.3726 1.3726 0.9690 0.9665 0.9665 0.6874 0.6874 0.5781
0.5781 0.6300 0.6300 0.5542 0.5542 0.4521 0.4521 0.4206 0.4206 0.3030
0.3030 0.3211 0.3211 0.2988 0.2988 0.1953 0.2142 0.2142 0.2001 0.0548
0.0005 0.0126 0.0425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 150.87840292
-Hartree energ DENC = -5525.57132091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 85.93266513
PAW double counting = 6717720.11452421 -6717307.91149985
entropy T*S EENTRO = 0.00448951
eigenvalues EBANDS = -1388.90249679
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 762.17868798 eV
energy without entropy = 762.17419847 energy(sigma->0) = 762.17719148
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) : 0.4091690E+02 (-0.1253994E+01)
number of electron 168.0000084 magnetization
augmentation part 0.6413209 magnetization
Broyden mixing:
rms(total) = 0.34565E+02 rms(broyden)= 0.34565E+02
rms(prec ) = 0.35053E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5718
1.6814 1.6814 1.2244 1.3349 1.3349 1.0648 1.0648 0.6882 0.6882 0.5768
0.5768 0.5522 0.5522 0.5950 0.5950 0.4348 0.4348 0.4554 0.4554 0.4416
0.4416 0.3340 0.3340 0.2841 0.2841 0.2984 0.2984 0.1953 0.2142 0.2142
0.0548 0.0005 0.0126 0.0425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 150.87840292
-Hartree energ DENC = -5506.95417346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 82.80458974
PAW double counting = 6406443.69160225 -6406036.48432778
entropy T*S EENTRO = -0.00932165
eigenvalues EBANDS = -1358.46510300
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 803.09559279 eV
energy without entropy = 803.10491444 energy(sigma->0) = 803.09870001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) : 0.2171837E+00 (-0.8740997E-01)
number of electron 168.0000055 magnetization
augmentation part 0.6432631 magnetization
Broyden mixing:
rms(total) = 0.34306E+02 rms(broyden)= 0.34306E+02
rms(prec ) = 0.34792E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5849
1.5560 1.7200 1.7200 1.3059 1.3059 1.1428 1.1428 0.6893 0.6893 0.5746
0.5746 0.5881 0.5881 0.5540 0.5540 0.6089 0.6089 0.4537 0.4537 0.4305
0.4305 0.3157 0.3157 0.3089 0.3089 0.2772 0.2772 0.1953 0.2143 0.2143
0.2430 0.0548 0.0005 0.0126 0.0425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 150.87840292
-Hartree energ DENC = -5507.22764984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 82.75077476
PAW double counting = 6396674.33624098 -6396267.03599582
entropy T*S EENTRO = -0.00305633
eigenvalues EBANDS = -1358.01986392
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 803.31277651 eV
energy without entropy = 803.31583284 energy(sigma->0) = 803.31379529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 1128
total energy-change (2. order) :-0.6901950E+01 (-0.1018602E+00)
number of electron 168.0000124 magnetization
augmentation part 0.5918817 magnetization
Broyden mixing:
rms(total) = 0.34842E+02 rms(broyden)= 0.34842E+02
rms(prec ) = 0.35326E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6140
1.4884 1.4884 1.7172 1.7172 1.3672 1.3672 1.0935 1.0935 0.6919 0.6919
0.5757 0.5757 0.7353 0.5817 0.5817 0.5569 0.5569 0.5549 0.4512 0.4512
0.4192 0.4192 0.3457 0.3457 0.2801 0.2801 0.3247 0.3247 0.2930 0.1953
0.2142 0.2142 0.0548 0.0005 0.0126 0.0425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 150.87840292
-Hartree energ DENC = -5516.66945709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 83.43848565
PAW double counting = 6439059.80676829 -6438651.94648420
entropy T*S EENTRO = 0.02649293
eigenvalues EBANDS = -1356.75730590
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 796.41082636 eV
energy without entropy = 796.38433343 energy(sigma->0) = 796.40199538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.1503854E+02 (-0.2065056E+00)
number of electron 168.0000133 magnetization
augmentation part 0.6002101 magnetization
Broyden mixing:
rms(total) = 0.35389E+02 rms(broyden)= 0.35389E+02
rms(prec ) = 0.35879E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6330
1.8300 1.8300 1.7274 1.7274 1.4195 1.4195 1.1074 1.1074 0.6925 0.6925
0.5756 0.5756 0.6386 0.6386 0.6794 0.5631 0.5631 0.4505 0.4505 0.5189
0.4009 0.4009 0.3995 0.3995 0.3593 0.3593 0.2804 0.2804 0.3005 0.3005
0.1953 0.2142 0.2142 0.0548 0.0425 0.0126 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 150.87840292
-Hartree energ DENC = -5523.69549954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 83.99602280
PAW double counting = 6467723.35062592 -6467315.30916999
entropy T*S EENTRO = 0.00445006
eigenvalues EBANDS = -1365.48647413
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 781.37228181 eV
energy without entropy = 781.36783175 energy(sigma->0) = 781.37079846
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) : 0.2481800E+01 (-0.1576131E-01)
number of electron 168.0000033 magnetization
augmentation part 0.6066230 magnetization
Broyden mixing:
rms(total) = 0.35417E+02 rms(broyden)= 0.35417E+02
rms(prec ) = 0.35905E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6370
2.2846 1.9870 1.9870 1.3641 1.3641 1.2909 1.1231 1.1231 0.6930 0.6930
0.5755 0.5755 0.6698 0.6698 0.5623 0.5623 0.6019 0.6019 0.4528 0.4528
0.4345 0.4345 0.3942 0.3942 0.3515 0.3515 0.2807 0.2807 0.3142 0.3142
0.2888 0.1953 0.2142 0.2142 0.0548 0.0005 0.0126 0.0425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 150.87840292
-Hartree energ DENC = -5522.66436373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 83.86174163
PAW double counting = 6457639.01234466 -6457231.31044820
entropy T*S EENTRO = 0.00439598
eigenvalues EBANDS = -1363.56191491
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 783.85408211 eV
energy without entropy = 783.84968613 energy(sigma->0) = 783.85261678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) : 0.6367282E+02 (-0.2667727E+01)
number of electron 168.0000849 magnetization
augmentation part 0.4604034 magnetization
Broyden mixing:
rms(total) = 0.32373E+02 rms(broyden)= 0.32373E+02
rms(prec ) = 0.32877E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6235
2.2842 1.9396 1.9396 1.3552 1.3552 1.1355 1.1355 1.2531 0.6931 0.6931
0.5755 0.5755 0.6701 0.6701 0.5650 0.5650 0.5900 0.5900 0.4541 0.4541
0.4651 0.4651 0.3910 0.3910 0.3574 0.3574 0.2812 0.2812 0.3181 0.3181
0.2977 0.1953 0.2142 0.2142 0.1644 0.0548 0.0005 0.0126 0.0425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 150.87840292
-Hartree energ DENC = -5513.07789544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 81.93762612
PAW double counting = 6201952.77139675 -6201542.87625146
entropy T*S EENTRO = 0.00724126
eigenvalues EBANDS = -1309.74753856
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 847.52690535 eV
energy without entropy = 847.51966409 energy(sigma->0) = 847.52449159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 1208
total energy-change (2. order) :-0.1746807E+03 (-0.5105830E+02)
number of electron 167.9999190 magnetization
augmentation part 0.7421533 magnetization
Broyden mixing:
rms(total) = 0.31546E+02 rms(broyden)= 0.31543E+02
rms(prec ) = 0.32076E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6302
2.0163 2.0163 2.2254 1.4180 1.4180 1.3266 1.1221 1.1221 0.6929 0.6929
0.5754 0.5754 0.6631 0.6631 0.5655 0.5655 0.5830 0.5830 0.3835 0.3835
0.4533 0.4533 0.5119 0.4719 0.3822 0.3822 0.3641 0.3641 0.2808 0.2808
0.3164 0.3164 0.3050 0.1953 0.2142 0.2142 0.0548 0.0005 0.0126 0.0425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 150.87840292
-Hartree energ DENC = -5506.77695440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 80.04782442
PAW double counting = 5946453.11804528 -5946046.57389669
entropy T*S EENTRO = 0.02135295
eigenvalues EBANDS = -1485.50248971
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 672.84620854 eV
energy without entropy = 672.82485559 energy(sigma->0) = 672.83909089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) : 0.2227995E+03 (-0.3422562E+02)
number of electron 168.0001298 magnetization
augmentation part 0.3700397 magnetization
Broyden mixing:
rms(total) = 0.28818E+02 rms(broyden)= 0.28816E+02
rms(prec ) = 0.29274E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6489
2.2869 2.2869 2.0395 1.4829 1.4829 1.5457 1.0243 1.0243 0.7727 0.7727
0.7004 0.7004 0.5755 0.5755 0.5666 0.5666 0.5685 0.5685 0.5891 0.5891
0.5797 0.4547 0.4547 0.4886 0.3757 0.3757 0.3675 0.3675 0.2824 0.2824
0.3430 0.3056 0.3056 0.1953 0.2142 0.2142 0.0548 0.0425 0.0126 0.0005
0.1687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 150.87840292
-Hartree energ DENC = -5505.29010877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 79.62853701
PAW double counting = 5803355.64079458 -5802949.16031392
entropy T*S EENTRO = 0.01060682
eigenvalues EBANDS = -1263.69614650
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 895.64569589 eV
energy without entropy = 895.63508907 energy(sigma->0) = 895.64216029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) : 0.1324320E+03 (-0.1368262E+02)
number of electron 167.9999184 magnetization
augmentation part 0.1042855 magnetization
Broyden mixing:
rms(total) = 0.21270E+02 rms(broyden)= 0.21269E+02
rms(prec ) = 0.21717E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6681
2.4724 2.4724 1.9070 1.9070 1.5293 1.5293 0.9692 0.9692 0.9153 0.9153
0.6963 0.6963 0.5755 0.5755 0.6263 0.6263 0.5667 0.5667 0.6105 0.6105
0.4985 0.4985 0.4549 0.4549 0.3969 0.3969 0.3898 0.3898 0.3474 0.3474
0.2840 0.2840 0.3014 0.3014 0.1953 0.2142 0.2142 0.2440 0.0548 0.0005
0.0126 0.0425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 150.87840292
-Hartree energ DENC = -5497.66164141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 78.05588474
PAW double counting = 5131233.21606136 -5130827.06802724
entropy T*S EENTRO = -0.03804947
eigenvalues EBANDS = -1136.93885293
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1028.07770173 eV
energy without entropy = 1028.11575121 energy(sigma->0) = 1028.09038489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 1468
total energy-change (2. order) :-0.1958754E+05 (-0.1654005E+05)
number of electron 172.5843724 magnetization
augmentation part -0.4868470 magnetization
Broyden mixing:
rms(total) = 0.24422E+04 rms(broyden)= 0.24422E+04
rms(prec ) = 0.24422E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6526
2.4708 2.4708 1.9052 1.9052 1.5336 1.5336 0.9662 0.9662 0.9138 0.9138
0.6963 0.6963 0.5755 0.5755 0.6268 0.6268 0.5662 0.5662 0.6147 0.6147
0.4988 0.4988 0.4549 0.4549 0.3965 0.3965 0.3880 0.3880 0.3475 0.3475
0.2839 0.2839 0.3014 0.3014 0.1953 0.2142 0.2142 0.2439 0.0548 0.0126
0.0021 0.0005 0.0425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 150.87840292
-Hartree energ DENC = -5528.85433375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 80.25484102
PAW double counting = 4436407.16433946 -4436003.20955284
entropy T*S EENTRO = 0.01822372
eigenvalues EBANDS = -20693.35300884
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -18559.46716455 eV
energy without entropy = -18559.48538827 energy(sigma->0) = -18559.47323912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) : 0.1418531E+05 (-0.2622926E+04)
number of electron 178.9014785 magnetization
augmentation part -0.0533173 magnetization
Broyden mixing:
rms(total) = 0.67333E+02 rms(broyden)= 0.67274E+02
rms(prec ) = 0.67655E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6369
2.4645 2.4645 2.2588 1.4831 1.4831 1.3342 0.9756 0.9756 0.8951 0.8951
0.6972 0.6972 0.5755 0.5755 0.6472 0.6472 0.6968 0.5512 0.5512 0.5985
0.4832 0.4832 0.4512 0.4512 0.4068 0.4068 0.3772 0.3772 0.3401 0.3401
0.2843 0.2843 0.3003 0.3003 0.1953 0.2142 0.2142 0.2565 0.1396 0.1396
0.0548 0.0005 0.0126 0.0425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 150.87840292
-Hartree energ DENC = -7016.99691652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 196.71526538
PAW double counting = 2477323.86947287 -2476957.94263133
entropy T*S EENTRO = 0.01173514
eigenvalues EBANDS = -5098.32679712
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4374.15754491 eV
energy without entropy = -4374.16928004 energy(sigma->0) = -4374.16145662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 1356
total energy-change (2. order) : 0.4049906E+04 (-0.9894759E+03)
number of electron 185.9065923 magnetization
augmentation part 0.7910954 magnetization
Broyden mixing:
rms(total) = 0.39224E+02 rms(broyden)= 0.39217E+02
rms(prec ) = 0.39685E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6012
2.3253 2.1466 1.5400 1.5400 1.4530 1.4530 0.9457 0.9457 0.5611 0.5611
0.7241 0.7241 0.5842 0.5842 0.6369 0.6369 0.5196 0.5196 0.4464 0.4464
0.3067 0.3067 0.0488 0.0488 0.4488 0.4488 0.3981 0.3981 0.3135 0.3135
0.0005 0.0130 0.0381 0.1173 0.1173 0.3332 0.3332 0.2310 0.2310 0.3081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 150.87840292
-Hartree energ DENC = -5849.51851121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.72306088
PAW double counting = 8367421.15897433 -8367017.92466937
entropy T*S EENTRO = -0.00235015
eigenvalues EBANDS = -2173.20060048
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -324.25176932 eV
energy without entropy = -324.24941917 energy(sigma->0) = -324.25098593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 1204
total energy-change (2. order) : 0.5559846E+03 (-0.5620342E+03)
number of electron 186.2971210 magnetization
augmentation part -3.3525209 magnetization
Broyden mixing:
rms(total) = 0.35042E+02 rms(broyden)= 0.35041E+02
rms(prec ) = 0.35503E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6022
2.3335 2.1600 1.4362 1.4362 1.5058 1.5058 0.9548 0.9548 0.6062 0.6062
0.7799 0.7799 0.6113 0.6113 0.6094 0.6094 0.3980 0.3980 0.5246 0.5246
0.4349 0.4349 0.0397 0.4212 0.4212 0.3186 0.3186 0.4051 0.3507 0.3507
0.3465 0.3465 0.0006 0.0050 0.0254 0.1206 0.1206 0.1604 0.2413 0.2413
0.2419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 150.87840292
-Hartree energ DENC = -6130.90166404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 149.74526274
PAW double counting = 4467968.18725709 -4467563.37880224
entropy T*S EENTRO = 0.00157785
eigenvalues EBANDS = -1370.43308667
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 231.73287141 eV
energy without entropy = 231.73129357 energy(sigma->0) = 231.73234546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 1668
total energy-change (2. order) :-0.1389487E+06 (-0.1314816E+06)
number of electron 166.1541620 magnetization
augmentation part -3.8747386 magnetization
Broyden mixing:
rms(total) = 0.24641E+04 rms(broyden)= 0.24641E+04
rms(prec ) = 0.24641E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5903
2.3703 2.1582 1.4372 1.4372 1.5021 1.5021 0.9473 0.9473 0.5983 0.5983
0.8000 0.8000 0.5911 0.5911 0.6414 0.6414 0.2897 0.2897 0.5276 0.5276
0.4319 0.4319 0.0473 0.2097 0.2097 0.0005 0.0104 0.0348 0.3227 0.3227
0.1128 0.1128 0.4204 0.4204 0.3493 0.3493 0.3951 0.3422 0.3422 0.2359
0.2359 0.2586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 150.87840292
-Hartree energ DENC = -6121.83190964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 154.60267744
PAW double counting = 3997563.83380097 -3997167.75294038
entropy T*S EENTRO = 0.01640779
eigenvalues EBANDS = -140324.34178045
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138716.96141759 eV
energy without entropy = -138716.97782538 energy(sigma->0) = -138716.96688685
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 1460
total energy-change (2. order) : 0.1364087E+06 (-0.2797442E+04)
number of electron 191.2096146 magnetization
augmentation part -1.9564213 magnetization
Broyden mixing:
rms(total) = 0.43760E+02 rms(broyden)= 0.43647E+02
rms(prec ) = 0.43887E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6023
2.3501 2.1608 1.4352 1.4352 1.4973 1.4973 0.9485 0.9485 0.7535 0.7535
0.7017 0.7017 0.7987 0.7987 0.4726 0.4726 0.5628 0.5628 0.5549 0.5549
0.4628 0.4628 0.0507 0.0507 0.3337 0.3337 0.0005 0.0166 0.0909 0.0909
0.4371 0.4101 0.4101 0.2637 0.2637 0.3562 0.3562 0.3410 0.3410 0.1493
0.2319 0.2319 0.2504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 150.87840292
-Hartree energ DENC = -6048.89540230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 125.73657573
PAW double counting = 4418765.89197676 -4418363.79454510
entropy T*S EENTRO = -0.01135588
eigenvalues EBANDS = -3965.67895474
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2308.23937884 eV
energy without entropy = -2308.22802296 energy(sigma->0) = -2308.23559355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 1548
total energy-change (2. order) : 0.1998093E+04 (-0.4559613E+03)
number of electron 196.8819470 magnetization
augmentation part -2.6727010 magnetization
Broyden mixing:
rms(total) = 0.35116E+02 rms(broyden)= 0.35110E+02
rms(prec ) = 0.35879E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6111
2.2696 2.2022 1.4426 1.4426 1.3373 1.3373 0.9713 0.9713 0.9826 0.9826
0.6450 0.6450 0.7885 0.7885 0.6416 0.6416 0.6183 0.6183 0.5841 0.5841
0.4637 0.4637 0.3719 0.3719 0.3300 0.3300 0.0167 0.0266 0.0266 0.0005
0.0215 0.4366 0.4366 0.1394 0.1394 0.3708 0.3708 0.3369 0.3369 0.2361
0.2361 0.3259 0.3259 0.2796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 150.87840292
-Hartree energ DENC = -5832.50941802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 153.45626561
PAW double counting = 5670046.17623080 -5669640.00043235
entropy T*S EENTRO = 0.00203202
eigenvalues EBANDS = -2215.78329160
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -310.14628686 eV
energy without entropy = -310.14831888 energy(sigma->0) = -310.14696420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 1468
total energy-change (2. order) : 0.6649780E+03 ( 0.8172992E+02)
number of electron 192.0849060 magnetization
augmentation part -4.1157005 magnetization
Broyden mixing:
rms(total) = 0.30026E+02 rms(broyden)= 0.30025E+02
rms(prec ) = 0.30957E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6205
2.5366 2.1362 2.1362 1.3263 1.3263 1.1646 1.1646 1.1728 0.7732 0.7732
0.8228 0.8228 0.6243 0.6243 0.2794 0.2794 0.3629 0.3629 0.4838 0.4838
0.5094 0.5094 0.3706 0.3706 0.0377 0.0705 0.0705 0.0005 0.0137 0.0717
0.2679 0.2679 0.3718 0.3718 0.3743 0.3743 0.2205 0.2205 0.3358 0.3358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 150.87840292
-Hartree energ DENC = -5909.01740119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 165.31940502
PAW double counting = 5638265.77193415 -5637855.47925114
entropy T*S EENTRO = 0.02990491
eigenvalues EBANDS = -1490.30524884
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 354.83166959 eV
energy without entropy = 354.80176468 energy(sigma->0) = 354.82170128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 1596
total energy-change (2. order) : 0.7616120E+02 ( 0.7810273E+02)
number of electron 188.1383491 magnetization
augmentation part -1.9165986 magnetization
Broyden mixing:
rms(total) = 0.41776E+02 rms(broyden)= 0.41775E+02
rms(prec ) = 0.42166E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6235
2.5357 2.1324 2.0546 1.4122 1.4122 1.1993 1.1993 1.2465 0.7874 0.7874
0.8443 0.8443 0.6322 0.6322 0.2827 0.2827 0.3964 0.3964 0.5219 0.5219
0.4763 0.4763 0.0386 0.0698 0.0698 0.0005 0.0136 0.3756 0.3756 0.4607
0.0687 0.2735 0.2735 0.3713 0.3713 0.3384 0.3384 0.3150 0.3150 0.2099
0.2099
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 150.87840292
-Hartree energ DENC = -6110.09984565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 166.27505435
PAW double counting = 4246464.98934032 -4246055.01575287
entropy T*S EENTRO = -0.03352412
eigenvalues EBANDS = -1213.63472739
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 430.99287134 eV
energy without entropy = 431.02639546 energy(sigma->0) = 431.00404604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 1484
total energy-change (2. order) : 0.1641816E+03 ( 0.1055347E+03)
number of electron 185.4136211 magnetization
augmentation part -1.1402028 magnetization
Broyden mixing:
rms(total) = 0.33731E+02 rms(broyden)= 0.33731E+02
rms(prec ) = 0.34040E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6185
2.5272 2.2195 1.3589 1.3589 1.5726 1.5726 1.3286 1.3286 0.7836 0.7836
0.8732 0.8732 0.6371 0.6371 0.3100 0.3100 0.5207 0.5207 0.4137 0.4137
0.4810 0.4810 0.3901 0.3901 0.0390 0.0005 0.0142 0.0709 0.0709 0.2485
0.2485 0.0667 0.3735 0.3735 0.2938 0.2938 0.3647 0.3647 0.3322 0.3322
0.2023 0.2023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 150.87840292
-Hartree energ DENC = -6041.57272032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 153.52055995
PAW double counting = 4256488.07329771 -4256076.76281828
entropy T*S EENTRO = -0.00924007
eigenvalues EBANDS = -1106.58688912
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 595.17451655 eV
energy without entropy = 595.18375662 energy(sigma->0) = 595.17759657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 1612
total energy-change (2. order) :-0.3241718E+03 (-0.7812349E+02)
number of electron 180.3803774 magnetization
augmentation part -0.7257152 magnetization
Broyden mixing:
rms(total) = 0.29231E+02 rms(broyden)= 0.29230E+02
rms(prec ) = 0.29899E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6184
2.5200 2.2289 1.8447 1.3645 1.3645 1.4383 1.4383 1.4617 0.7685 0.7685
0.8206 0.8206 0.6208 0.6208 0.4765 0.4765 0.4995 0.4995 0.2979 0.2979
0.3162 0.3162 0.4775 0.4775 0.3844 0.3844 0.0384 0.0005 0.0146 0.0706
0.0706 0.0651 0.3198 0.3198 0.3885 0.3660 0.3660 0.2971 0.2971 0.2865
0.2865 0.2104 0.2104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 150.87840292
-Hartree energ DENC = -5973.62376367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 142.13432172
PAW double counting = 4315283.01220463 -4314872.78023666
entropy T*S EENTRO = 0.01182422
eigenvalues EBANDS = -1486.26397639
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 271.00270053 eV
energy without entropy = 270.99087631 energy(sigma->0) = 270.99875912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 1516
total energy-change (2. order) : 0.9672717E+02 (-0.4168795E+02)
number of electron 177.9903858 magnetization
augmentation part -0.7442689 magnetization
Broyden mixing:
rms(total) = 0.24860E+02 rms(broyden)= 0.24859E+02
rms(prec ) = 0.25299E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6226
2.5415 2.2419 1.9680 1.5649 1.5649 1.3794 1.3794 1.1839 0.7875 0.7875
0.5960 0.5960 0.7226 0.7226 0.6460 0.6460 0.4457 0.4457 0.2786 0.2786
0.5140 0.5140 0.5006 0.4751 0.4751 0.3731 0.3731 0.0397 0.0672 0.0672
0.0138 0.0005 0.0658 0.2846 0.2846 0.3693 0.3693 0.2880 0.2880 0.2912
0.2912 0.2886 0.1922 0.1922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 150.87840292
-Hartree energ DENC = -5918.01545040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 127.93552318
PAW double counting = 4354625.48913235 -4354215.60151435
entropy T*S EENTRO = -0.00390340
eigenvalues EBANDS = -1430.58624285
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.72987122 eV
energy without entropy = 367.73377462 energy(sigma->0) = 367.73117235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 1444
total energy-change (2. order) :-0.1198814E+04 (-0.3678551E+03)
number of electron 176.0335630 magnetization
augmentation part -0.6532383 magnetization
Broyden mixing:
rms(total) = 0.28528E+02 rms(broyden)= 0.28528E+02
rms(prec ) = 0.28983E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6014
2.4620 2.3090 1.8536 1.8536 1.1800 1.1800 0.9237 0.9237 0.8307 0.8307
0.6637 0.6637 0.6957 0.6957 0.4619 0.4619 0.5101 0.5101 0.4462 0.4462
0.2751 0.2751 0.1276 0.1276 0.0113 0.0004 0.0175 0.0545 0.0545 0.3257
0.3257 0.2819 0.2819 0.3533 0.3533 0.3396 0.3396 0.1655 0.2031 0.2416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 150.87840292
-Hartree energ DENC = -5909.77371386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 121.95212126
PAW double counting = 4370330.69154097 -4369920.52833778
entropy T*S EENTRO = -0.01050971
eigenvalues EBANDS = -2631.92714574
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -831.08371819 eV
energy without entropy = -831.07320848 energy(sigma->0) = -831.08021495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 61) ---------------------------------------
eigenvalue-minimisations : 1464
total energy-change (2. order) :-0.1048628E+05 (-0.2382889E+03)
number of electron 181.0002931 magnetization
augmentation part 0.3466021 magnetization
Broyden mixing:
rms(total) = 0.18152E+02 rms(broyden)= 0.18150E+02
rms(prec ) = 0.19701E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5973
2.3907 2.3907 1.8731 1.8731 1.2614 1.2614 0.8234 0.8234 0.9118 0.9118
0.6778 0.6778 0.6939 0.6939 0.4548 0.4548 0.1893 0.1893 0.3088 0.3088
0.4450 0.4450 0.4635 0.4635 0.3643 0.3643 0.3865 0.3865 0.2664 0.2664
0.3167 0.3167 0.0036 0.0001 0.0200 0.0354 0.0828 0.0828 0.1848 0.1848
0.2401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 150.87840292
-Hartree energ DENC = -5574.24430409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.65245118
PAW double counting = 5450691.33560980 -5450280.17304789
entropy T*S EENTRO = 0.00002626
eigenvalues EBANDS = -13427.44975386
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -11317.36669192 eV
energy without entropy = -11317.36671818 energy(sigma->0) = -11317.36670067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 62) ---------------------------------------
eigenvalue-minimisations : 1448
total energy-change (2. order) : 0.1132295E+05 (-0.1660598E+03)
number of electron 182.2524468 magnetization
augmentation part -2.5889777 magnetization
Broyden mixing:
rms(total) = 0.18814E+02 rms(broyden)= 0.18813E+02
rms(prec ) = 0.19781E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5885
2.4122 2.2709 1.8830 1.8830 1.3160 1.3160 0.9337 0.9337 0.8064 0.8064
0.4476 0.6734 0.6734 0.6809 0.6809 0.4510 0.4510 0.4464 0.4464 0.4857
0.4857 0.0997 0.2528 0.2528 0.3638 0.3638 0.3769 0.3769 0.1651 0.1651
0.0045 0.0001 0.0206 0.0403 0.1518 0.1518 0.3051 0.3051 0.1877 0.1816
0.1816 0.2869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 150.87840292
-Hartree energ DENC = -5559.28817065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.46865313
PAW double counting = 5230400.28182823 -5229991.83430593
entropy T*S EENTRO = 0.00895763
eigenvalues EBANDS = -2127.56372253
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 5.58556657 eV
energy without entropy = 5.57660894 energy(sigma->0) = 5.58258069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 63) ---------------------------------------
eigenvalue-minimisations : 1412
total energy-change (2. order) :-0.5333175E+05 (-0.1767692E+04)
number of electron 175.9114232 magnetization
augmentation part -1.0853700 magnetization
Broyden mixing:
rms(total) = 0.20681E+02 rms(broyden)= 0.20680E+02
rms(prec ) = 0.21599E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5904
2.4189 2.1771 1.9120 1.9120 1.2938 1.2938 0.9214 0.9214 0.7515 0.7515
0.5567 0.5567 0.7196 0.7196 0.6844 0.6844 0.3713 0.3713 0.4543 0.4543
0.4815 0.4815 0.1240 0.1240 0.3444 0.3444 0.3794 0.3794 0.3686 0.3686
0.0030 0.0003 0.0172 0.0510 0.0585 0.2356 0.2356 0.3058 0.2869 0.2869
0.1786 0.1786 0.2271
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 150.87840292
-Hartree energ DENC = -5545.14405648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78161603
PAW double counting = 5377630.83815687 -5377221.29604313
entropy T*S EENTRO = 0.00355622
eigenvalues EBANDS = -55476.85569144
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -53326.16013525 eV
energy without entropy = -53326.16369147 energy(sigma->0) = -53326.16132066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 64) ---------------------------------------
eigenvalue-minimisations : 1388
total energy-change (2. order) : 0.1569154E+05 (-0.1911966E+03)
number of electron 175.3580291 magnetization
augmentation part -1.6823371 magnetization
Broyden mixing:
rms(total) = 0.19318E+02 rms(broyden)= 0.19318E+02
rms(prec ) = 0.20087E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5951
2.4307 2.0723 1.9559 1.9559 1.3063 1.3063 0.8688 0.8688 0.9356 0.9356
0.6915 0.6915 0.7114 0.7114 0.6681 0.6681 0.4816 0.4816 0.3902 0.3902
0.4512 0.4512 0.3704 0.3704 0.1427 0.1427 0.4126 0.4126 0.3553 0.3553
0.3541 0.0040 0.0000 0.0178 0.0512 0.0787 0.0787 0.2403 0.2403 0.2768
0.2768 0.2337 0.1727 0.1727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 150.87840292
-Hartree energ DENC = -5539.54678356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 93.49527828
PAW double counting = 5241224.82656131 -5240815.52304438
entropy T*S EENTRO = -0.01029892
eigenvalues EBANDS = -39776.37695888
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -37634.62291947 eV
energy without entropy = -37634.61262056 energy(sigma->0) = -37634.61948650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 65) ---------------------------------------
eigenvalue-minimisations : 1488
total energy-change (2. order) : 0.3623601E+05 (-0.1232319E+03)
number of electron 172.0663078 magnetization
augmentation part -2.1167518 magnetization
Broyden mixing:
rms(total) = 0.17342E+02 rms(broyden)= 0.17341E+02
rms(prec ) = 0.18394E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5845
2.4267 2.1535 2.1535 1.9678 1.3539 0.9282 0.9282 0.9568 0.9568 0.7392
0.7392 0.5688 0.5688 0.5364 0.5364 0.5062 0.5062 0.3637 0.3637 0.3976
0.3976 0.3568 0.3568 0.3547 0.3547 0.1237 0.1237 0.2713 0.2176 0.2176
0.2072 0.1935 0.1935 0.0988 0.0988 0.0011 0.0035 0.0179 0.0440 0.0974
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 150.87840292
-Hartree energ DENC = -5556.58343447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 92.65652549
PAW double counting = 5290451.40136525 -5290041.76031655
entropy T*S EENTRO = -0.01066606
eigenvalues EBANDS = -3522.83065669
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1398.61485636 eV
energy without entropy = -1398.60419030 energy(sigma->0) = -1398.61130101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 66) ---------------------------------------
eigenvalue-minimisations : 1444
total energy-change (2. order) :-0.6789026E+05 (-0.9564094E+03)
number of electron 175.5209612 magnetization
augmentation part -2.8512216 magnetization
Broyden mixing:
rms(total) = 0.20363E+02 rms(broyden)= 0.20362E+02
rms(prec ) = 0.20861E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5753
2.4146 2.1340 2.1340 2.0171 1.3604 0.9417 0.9417 0.9515 0.9515 0.6817
0.6817 0.5882 0.5882 0.4938 0.4938 0.5628 0.5628 0.3779 0.3779 0.3888
0.3888 0.3536 0.3536 0.3543 0.3543 0.1229 0.1229 0.1812 0.1812 0.2781
0.2086 0.2086 0.2017 0.1990 0.1990 0.0017 0.0000 0.0182 0.0659 0.0755
0.0755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 150.87840292
-Hartree energ DENC = -5551.45720138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 84.70229060
PAW double counting = 5382816.83058900 -5382405.52212150
entropy T*S EENTRO = -0.00371825
eigenvalues EBANDS = -71411.93718213
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -69288.87501699 eV
energy without entropy = -69288.87129874 energy(sigma->0) = -69288.87377757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 67) ---------------------------------------
eigenvalue-minimisations : 1296
total energy-change (2. order) : 0.6711231E+05 (-0.3413952E+03)
number of electron 178.5019602 magnetization
augmentation part -3.3995152 magnetization
Broyden mixing:
rms(total) = 0.29414E+02 rms(broyden)= 0.29413E+02
rms(prec ) = 0.29813E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5618
2.4172 2.1529 2.1529 1.9798 1.3701 0.9108 0.9108 0.8969 0.8969 0.8220
0.8220 0.4882 0.4882 0.5855 0.5855 0.3734 0.3734 0.4397 0.4397 0.4245
0.4245 0.3506 0.3506 0.3636 0.3636 0.1166 0.1166 0.1714 0.1714 0.0465
0.2796 0.2120 0.2120 0.2085 0.2085 0.2071 0.0008 0.0144 0.0144 0.1040
0.0653 0.0653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 150.87840292
-Hartree energ DENC = -5572.34079343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 93.47253041
PAW double counting = 5423109.89972687 -5422697.82377316
entropy T*S EENTRO = 0.00135391
eigenvalues EBANDS = -4288.28818871
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2176.56681742 eV
energy without entropy = -2176.56817133 energy(sigma->0) = -2176.56726873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 68) ---------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) :-0.3038363E+05 (-0.1737666E+03)
number of electron 173.6178054 magnetization
augmentation part -3.6451981 magnetization
Broyden mixing:
rms(total) = 0.36417E+02 rms(broyden)= 0.36416E+02
rms(prec ) = 0.36593E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5570
2.4458 2.0779 2.0779 2.0523 1.3618 0.9989 0.9989 0.8611 0.8611 0.8506
0.8506 0.5364 0.5364 0.5824 0.5824 0.3634 0.3634 0.4375 0.4375 0.4052
0.4052 0.3651 0.3651 0.1601 0.1601 0.3600 0.3600 0.0647 0.0647 0.1259
0.1259 0.0003 0.0220 0.0220 0.2759 0.2147 0.2147 0.0636 0.1291 0.1291
0.2348 0.2036 0.2036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 150.87840292
-Hartree energ DENC = -5598.53175152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 101.46013880
PAW double counting = 5578810.59601862 -5578396.87730798
entropy T*S EENTRO = 0.02767550
eigenvalues EBANDS = -34655.38839642
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -32560.20129633 eV
energy without entropy = -32560.22897183 energy(sigma->0) = -32560.21052149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 69) ---------------------------------------
eigenvalue-minimisations : 1268
total energy-change (2. order) :-0.9595152E+03 (-0.6541980E+04)
number of electron 171.2267745 magnetization
augmentation part -4.2142410 magnetization
Broyden mixing:
rms(total) = 0.38054E+02 rms(broyden)= 0.38053E+02
rms(prec ) = 0.38273E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5648
2.4065 2.2001 2.2001 1.9497 1.3559 1.0583 1.0583 0.8949 0.8949 0.8330
0.8330 0.5367 0.5367 0.3334 0.3334 0.5449 0.5449 0.3772 0.3772 0.4566
0.4566 0.4500 0.4500 0.3455 0.3455 0.1262 0.1262 0.3461 0.3461 0.2472
0.2472 0.0051 0.0002 0.0174 0.0779 0.0779 0.0591 0.1060 0.1648 0.1648
0.2636 0.2636 0.2362 0.2017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 150.87840292
-Hartree energ DENC = -5561.41294581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 88.93526145
PAW double counting = 5686457.91835175 -5686043.56771760
entropy T*S EENTRO = -0.01913433
eigenvalues EBANDS = -35640.08262389
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -33519.71648174 eV
energy without entropy = -33519.69734741 energy(sigma->0) = -33519.71010363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 70) ---------------------------------------
eigenvalue-minimisations : 1428
total energy-change (2. order) :-0.2375569E+05 (-0.3683558E+04)
number of electron 168.8749570 magnetization
augmentation part -4.8548763 magnetization
Broyden mixing:
rms(total) = 0.93437E+02 rms(broyden)= 0.93437E+02
rms(prec ) = 0.93504E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5257
2.3746 2.2129 1.8918 1.0188 1.0188 1.1265 1.1265 0.8037 0.8037 0.9042
0.5827 0.5827 0.4233 0.4233 0.2476 0.2476 0.4541 0.4541 0.2950 0.2950
0.4061 0.4061 0.3551 0.3290 0.3290 0.0516 0.2116 0.2116 0.2356 0.2356
0.1392 0.1392 0.0002 0.0180 0.0093 0.1168 0.1168 0.1208 0.1208 0.1904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 150.87840292
-Hartree energ DENC = -5562.67765685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 83.90456748
PAW double counting = 5724095.58469930 -5723680.82240056
entropy T*S EENTRO = 0.02836119
eigenvalues EBANDS = -59389.93232664
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57275.40242940 eV
energy without entropy = -57275.43079059 energy(sigma->0) = -57275.41188313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 71) ---------------------------------------
eigenvalue-minimisations : 1404
total energy-change (2. order) : 0.5554027E+05 (-0.5262262E+03)
number of electron 173.9255925 magnetization
augmentation part -5.0684807 magnetization
Broyden mixing:
rms(total) = 0.20680E+02 rms(broyden)= 0.20679E+02
rms(prec ) = 0.21178E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5314
2.3404 2.2331 1.8918 1.0561 1.0561 1.1050 1.1050 0.8866 0.8866 0.8861
0.6438 0.6438 0.3895 0.3895 0.5864 0.4014 0.4014 0.4245 0.4245 0.2638
0.2638 0.3351 0.3351 0.3400 0.3400 0.0745 0.3259 0.2354 0.2354 0.0085
0.0001 0.2057 0.2057 0.0180 0.1918 0.1189 0.1189 0.0870 0.0870 0.1219
0.1219
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 150.87840292
-Hartree energ DENC = -5608.25555091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 77.80334697
PAW double counting = 5866292.05194120 -5865875.25232777
entropy T*S EENTRO = 0.03094407
eigenvalues EBANDS = -3800.02474080
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1735.13406056 eV
energy without entropy = -1735.16500463 energy(sigma->0) = -1735.14437525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 72) ---------------------------------------
eigenvalue-minimisations : 1188
total energy-change (2. order) :-0.6239424E+05 (-0.1460232E+05)
number of electron 171.1119385 magnetization
augmentation part -6.1360991 magnetization
Broyden mixing:
rms(total) = 0.56337E+02 rms(broyden)= 0.56336E+02
rms(prec ) = 0.56454E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5414
2.3564 2.2030 1.8880 1.2120 1.2120 1.1135 1.1135 0.8997 0.8997 0.8136
0.7093 0.7093 0.4657 0.4657 0.5555 0.4708 0.4708 0.4267 0.4267 0.3657
0.3657 0.3090 0.3090 0.2238 0.2238 0.3030 0.3030 0.0503 0.1654 0.1654
0.2730 0.2730 0.0150 0.0001 0.0167 0.1182 0.1182 0.1552 0.1552 0.1161
0.1161 0.1843
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 150.87840292
-Hartree energ DENC = -5664.43985715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 90.21861395
PAW double counting = 5880150.48412364 -5879726.04881584
entropy T*S EENTRO = -0.00772431
eigenvalues EBANDS = -66158.09630991
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64129.37764293 eV
energy without entropy = -64129.36991862 energy(sigma->0) = -64129.37506816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 73) ---------------------------------------
eigenvalue-minimisations : 1344
total energy-change (2. order) : 0.5792918E+05 (-0.3734645E+04)
number of electron 171.8583132 magnetization
augmentation part -5.6678682 magnetization
Broyden mixing:
rms(total) = 0.54076E+02 rms(broyden)= 0.54074E+02
rms(prec ) = 0.54258E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5368
2.3680 2.2034 1.8895 1.0600 1.0600 1.2249 1.1719 0.9383 0.9383 0.7776
0.7776 0.8639 0.5109 0.5109 0.5190 0.4689 0.4689 0.4341 0.4341 0.3679
0.3679 0.3452 0.3452 0.2453 0.2453 0.2713 0.2713 0.0605 0.1166 0.1166
0.0216 0.0001 0.2834 0.0164 0.2180 0.2180 0.1217 0.1217 0.1325 0.1325
0.1310 0.1310 0.1826
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 150.87840292
-Hartree energ DENC = -5605.35009476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 81.88495004
PAW double counting = 5883907.58037458 -5883484.68025996
entropy T*S EENTRO = -0.00089623
eigenvalues EBANDS = -8278.14542097
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -6200.19902062 eV
energy without entropy = -6200.19812439 energy(sigma->0) = -6200.19872187
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 74) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) :-0.1130544E+05 (-0.3523310E+04)
number of electron 161.3288486 magnetization
augmentation part -5.8699587 magnetization
Broyden mixing:
rms(total) = 0.19411E+02 rms(broyden)= 0.19406E+02
rms(prec ) = 0.19742E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5372
2.3807 2.1670 1.8855 1.2706 1.0471 1.0471 1.0636 1.0636 1.1312 0.7615
0.7615 0.8499 0.5149 0.5149 0.4983 0.4983 0.5603 0.0553 0.2581 0.2581
0.1701 0.1701 0.4206 0.4206 0.3734 0.3734 0.2467 0.2467 0.3219 0.3219
0.3082 0.3082 0.0137 0.0001 0.0169 0.2154 0.2154 0.1282 0.1282 0.1179
0.1179 0.1213 0.1213 0.1716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 150.87840292
-Hartree energ DENC = -5633.95842285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 84.83543858
PAW double counting = 5849395.26033019 -5848968.59258917
entropy T*S EENTRO = -0.00864719
eigenvalues EBANDS = -19561.69102223
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -17505.64258599 eV
energy without entropy = -17505.63393880 energy(sigma->0) = -17505.63970359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 75) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) :-0.2586249E+05 (-0.2858835E+04)
number of electron 165.6513689 magnetization
augmentation part -6.6906651 magnetization
Broyden mixing:
rms(total) = 0.85154E+02 rms(broyden)= 0.85154E+02
rms(prec ) = 0.85238E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5271
2.1679 2.1679 1.6800 1.6800 1.2468 1.2468 0.9533 0.9533 0.6214 0.6214
0.6232 0.6232 0.5428 0.5428 0.1786 0.4340 0.4340 0.4803 0.2468 0.2468
0.3549 0.3549 0.2665 0.2665 0.3250 0.2783 0.2783 0.1055 0.1055 0.0252
0.0252 0.0004 0.0051 0.1364 0.1364 0.1820 0.1820 0.0998 0.0998 0.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 150.87840292
-Hartree energ DENC = -5636.70610120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 62.57194038
PAW double counting = 5736854.09574324 -5736426.35860582
entropy T*S EENTRO = -0.01560212
eigenvalues EBANDS = -45400.22769255
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -43368.12799139 eV
energy without entropy = -43368.11238927 energy(sigma->0) = -43368.12279068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 76) ---------------------------------------
eigenvalue-minimisations : 1044
total energy-change (2. order) :-0.1272655E+07 (-0.1288049E+07)
number of electron 157.9786041 magnetization
augmentation part -6.0834921 magnetization
Broyden mixing:
rms(total) = 0.27093E+02 rms(broyden)= 0.27090E+02
rms(prec ) = 0.27327E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5172
2.1895 2.1895 1.7167 1.5753 1.2599 1.2599 0.9399 0.9399 0.6169 0.6169
0.6336 0.6336 0.5273 0.5273 0.4728 0.4062 0.4062 0.1767 0.3512 0.3512
0.2344 0.2344 0.0985 0.3417 0.2649 0.2649 0.2887 0.2887 0.2396 0.2396
0.0410 0.0410 0.0005 0.0058 0.1894 0.0868 0.0868 0.1357 0.1357 0.0994
0.0994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 150.87840292
-Hartree energ DENC = -5589.11295437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 68.62625751
PAW double counting = 5654245.13051175 -5653815.34133102
entropy T*S EENTRO = 0.01207119
eigenvalues EBANDS = -1318110.88884449
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1316023.06196275 eV
energy without entropy = -1316023.07403395 energy(sigma->0) = -1316023.06598649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 77) ---------------------------------------
eigenvalue-minimisations : 1524
total energy-change (2. order) :-0.8211238E+07 (-0.6657132E+07)
number of electron 170.0141386 magnetization
augmentation part -6.0852951 magnetization
Broyden mixing:
rms(total) = 0.14245E+03 rms(broyden)= 0.14245E+03
rms(prec ) = 0.14248E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5083
2.2048 2.2048 1.6689 1.5911 1.2117 1.2117 0.9622 0.9622 0.6433 0.6433
0.6337 0.6337 0.6513 0.4028 0.4028 0.4769 0.4769 0.1816 0.2968 0.2968
0.3274 0.3274 0.3448 0.2038 0.2038 0.2908 0.2908 0.2383 0.2383 0.1116
0.1116 0.1944 0.1381 0.1381 0.0253 0.0253 0.0955 0.0955 0.0916 0.0916
0.0056 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 150.87840292
-Hartree energ DENC = -5559.70930450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.55902101
PAW double counting = 5653193.77163169 -5652762.80315549
entropy T*S EENTRO = -0.00543018
eigenvalues EBANDS = -9529363.01567017
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -9527260.69058096 eV
energy without entropy = -9527260.68515078 energy(sigma->0) = -9527260.68877090
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 78) ---------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) : 0.9494262E+07 (-0.5256987E+04)
number of electron 164.2040825 magnetization
augmentation part -6.9952522 magnetization
Broyden mixing:
rms(total) = 0.13792E+03 rms(broyden)= 0.13791E+03
rms(prec ) = 0.13795E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5001
2.2475 2.2475 1.6150 1.6150 1.2243 1.2243 0.9455 0.9455 0.6441 0.6441
0.6380 0.6380 0.6731 0.4178 0.4178 0.4725 0.4725 0.1794 0.2954 0.2954
0.3446 0.3240 0.3240 0.2053 0.2053 0.2903 0.2903 0.1232 0.1232 0.2358
0.2358 0.1987 0.1333 0.1333 0.0308 0.0308 0.0957 0.0957 0.0004 0.0057
0.0867 0.0867 0.0514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 150.87840292
-Hartree energ DENC = -5554.13831541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 75.97280744
PAW double counting = 5718672.54970175 -5718240.50254030
entropy T*S EENTRO = -0.01035593
eigenvalues EBANDS = -35131.17814203
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -32998.79451779 eV
energy without entropy = -32998.78416186 energy(sigma->0) = -32998.79106581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 79) ---------------------------------------
eigenvalue-minimisations : 1224
total energy-change (2. order) : 0.2037734E+05 (-0.9240472E+04)
number of electron 167.2735991 magnetization
augmentation part -8.9542514 magnetization
Broyden mixing:
rms(total) = 0.30234E+03 rms(broyden)= 0.30234E+03
rms(prec ) = 0.30236E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4944
2.2451 2.2451 1.6231 1.6231 1.2179 1.2179 0.9956 0.9956 0.6714 0.6714
0.6247 0.6247 0.6700 0.4664 0.4664 0.4019 0.4019 0.1684 0.3880 0.3218
0.3218 0.3280 0.3280 0.0999 0.2051 0.2051 0.2468 0.2468 0.2588 0.2588
0.0856 0.0856 0.2011 0.1606 0.1606 0.0262 0.0262 0.0026 0.0007 0.1050
0.1050 0.0641 0.0957 0.0957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 150.87840292
-Hartree energ DENC = -5564.22579523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 64.38524111
PAW double counting = 5728831.36356252 -5728398.80810217
entropy T*S EENTRO = -0.01216761
eigenvalues EBANDS = -14732.66728791
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -12621.45222261 eV
energy without entropy = -12621.44005500 energy(sigma->0) = -12621.44816674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 80) ---------------------------------------
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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 = 14 2 16 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
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