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 17:41:06
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 0.909 0.117 0.942- 32 1.71 12 2.06
2 0.657 0.313 0.349- 19 1.93 4 2.05
3 0.086 0.749 0.052- 7 2.01
4 0.649 0.284 0.996- 19 0.99 10 1.17 2 2.05
5 0.148 0.547 0.680- 25 1.58 44 1.95 6 2.24 24 2.50 20 2.57
6 0.138 0.474 0.448- 24 1.63 5 2.24
7 0.052 0.696 0.327- 3 2.01 9 2.49
8 0.201 0.928 0.128- 11 0.72 14 1.11 16 1.18 22 1.20 37 1.70 21 1.99
9 0.956 0.604 0.244- 15 1.68 24 2.33 25 2.33 7 2.49
10 0.738 0.307 0.858- 19 1.10 4 1.17 18 2.09
11 0.289 0.919 0.154- 8 0.72 37 1.22 16 1.26 22 1.41 21 1.51 14 1.64
12 0.883 0.196 0.031- 26 1.13 1 2.06 13 2.49
13 0.075 0.262 0.824- 40 1.23 26 1.52 18 1.61 12 2.49
14 0.153 0.969 0.128- 8 1.11 42 1.60 11 1.64 22 2.18 16 2.19 21 2.23
15 0.891 0.625 0.963- 44 1.41 9 1.68
16 0.176 0.884 0.191- 22 0.68 8 1.18 11 1.26 14 2.19
17 0.648 0.973 0.301- 28 1.16 31 1.29 41 1.38 23 1.74 21 1.76
18 0.002 0.315 0.948- 13 1.61 10 2.09 26 2.20
19 0.647 0.323 0.996- 4 0.99 10 1.10 2 1.93 34 1.96
20 0.470 0.569 0.767- 27 1.68 5 2.57
21 0.429 0.956 0.244- 37 0.29 11 1.51 17 1.76 8 1.99 28 2.11 14 2.23 23 2.26
22 0.161 0.884 0.067- 16 0.68 8 1.20 11 1.41 14 2.18
23 0.571 0.034 0.192- 28 1.33 17 1.74 21 2.26
24 0.022 0.515 0.282- 6 1.63 9 2.33 5 2.50
25 0.167 0.603 0.555- 5 1.58 44 2.10 9 2.33
26 0.978 0.230 0.016- 12 1.13 13 1.52 18 2.20
27 0.660 0.549 0.644- 20 1.68
28 0.659 0.992 0.107- 17 1.16 23 1.33 21 2.11
29 0.761 0.402 0.235-
30 0.385 0.400 0.515-
31 0.684 0.968 0.533- 41 0.79 17 1.29
32 0.724 0.093 0.805- 1 1.71
33 0.620 0.145 0.320-
34 0.567 0.389 0.845- 19 1.96
35 0.903 0.307 0.320-
36 0.381 0.039 0.753-
37 0.397 0.951 0.225- 21 0.29 11 1.22 8 1.70
38 0.013 0.794 0.803-
39 0.318 0.242 0.796-
40 0.031 0.269 0.608- 13 1.23
41 0.591 0.982 0.539- 31 0.79 17 1.38
42 0.969 0.947 0.038- 14 1.60
43 0.362 0.495 0.941-
44 0.948 0.590 0.779- 15 1.41 5 1.95 25 2.10
-----------------------------------------------------------------------------
| |
| 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)
0.909488850 0.117388650 0.941512100
0.657410050 0.312827330 0.348751750
0.086163250 0.749078630 0.052438480
0.648873000 0.283939080 0.995756520
0.148402580 0.547008510 0.679606390
0.137807750 0.473979940 0.448119840
0.052410120 0.696465480 0.327130440
0.200896600 0.927926150 0.127598770
0.956452300 0.604097420 0.243539000
0.738055250 0.307186520 0.857538930
0.288878080 0.919312610 0.154179350
0.883411940 0.196237340 0.031188830
0.075186140 0.262152750 0.823887020
0.153407600 0.969305750 0.128259160
0.891234420 0.624966510 0.963187470
0.176140470 0.884178770 0.190754850
0.647775990 0.973438920 0.300986150
0.001783800 0.315346490 0.947672560
0.646923060 0.323003490 0.995647740
0.469516880 0.569124010 0.766589360
0.429369310 0.956273120 0.243771240
0.161336320 0.884058130 0.067258920
0.571213300 0.033569500 0.191902200
0.021542910 0.514524600 0.281905910
0.166971110 0.602979020 0.554942070
0.977919030 0.230084930 0.015907360
0.659538880 0.549091080 0.643729770
0.658903100 0.992069640 0.106932070
0.760770320 0.402071800 0.235155890
0.385403300 0.400329850 0.515003700
0.683864230 0.967960110 0.532909150
0.723602660 0.093480900 0.805215430
0.620401400 0.145196210 0.320112880
0.567392420 0.389290450 0.845117510
0.902996960 0.307317480 0.319813260
0.380528310 0.039230920 0.753253400
0.397484620 0.951409960 0.224869250
0.012643700 0.794031910 0.802763940
0.318013690 0.241982850 0.795790150
0.030728010 0.269315590 0.608431730
0.591498350 0.981712640 0.538949690
0.968561010 0.946641020 0.038491920
0.361963710 0.494794100 0.940930170
0.947818840 0.589571550 0.778663220
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)
0.90948885 0.11738865 0.94151210
0.65741005 0.31282733 0.34875175
0.08616325 0.74907863 0.05243848
0.64887300 0.28393908 0.99575652
0.14840258 0.54700851 0.67960639
0.13780775 0.47397994 0.44811984
0.05241012 0.69646548 0.32713044
0.20089660 0.92792615 0.12759877
0.95645230 0.60409742 0.24353900
0.73805525 0.30718652 0.85753893
0.28887808 0.91931261 0.15417935
0.88341194 0.19623734 0.03118883
0.07518614 0.26215275 0.82388702
0.15340760 0.96930575 0.12825916
0.89123442 0.62496651 0.96318747
0.17614047 0.88417877 0.19075485
0.64777599 0.97343892 0.30098615
0.00178380 0.31534649 0.94767256
0.64692306 0.32300349 0.99564774
0.46951688 0.56912401 0.76658936
0.42936931 0.95627312 0.24377124
0.16133632 0.88405813 0.06725892
0.57121330 0.03356950 0.19190220
0.02154291 0.51452460 0.28190591
0.16697111 0.60297902 0.55494207
0.97791903 0.23008493 0.01590736
0.65953888 0.54909108 0.64372977
0.65890310 0.99206964 0.10693207
0.76077032 0.40207180 0.23515589
0.38540330 0.40032985 0.51500370
0.68386423 0.96796011 0.53290915
0.72360266 0.09348090 0.80521543
0.62040140 0.14519621 0.32011288
0.56739242 0.38929045 0.84511751
0.90299696 0.30731748 0.31981326
0.38052831 0.03923092 0.75325340
0.39748462 0.95140996 0.22486925
0.01264370 0.79403191 0.80276394
0.31801369 0.24198285 0.79579015
0.03072801 0.26931559 0.60843173
0.59149835 0.98171264 0.53894969
0.96856101 0.94664102 0.03849192
0.36196371 0.49479410 0.94093017
0.94781884 0.58957155 0.77866322
position of ions in cartesian coordinates (Angst):
6.96950401 2.97300843 5.10170571
5.03779895 7.92272753 1.88975670
0.66027760 18.97131520 0.28414472
4.97237869 7.19109793 5.39563615
1.13722381 13.85364693 3.68253557
1.05603457 12.00411076 2.42819561
0.40162399 17.63882404 1.77259882
1.53949074 23.50084326 0.69141052
7.32938962 15.29949208 1.31964773
5.65579119 7.77986724 4.64668617
2.21370161 23.28269502 0.83544085
6.76967404 4.96994612 0.16900073
0.57615891 6.63933298 4.46433892
1.17557778 24.54883129 0.69498893
6.82961848 15.82802683 5.21915652
1.34978204 22.39288836 1.03362995
4.96397219 24.65350878 1.63093258
0.01366944 7.98652828 5.13508696
4.95743610 8.18045099 5.39504671
3.59795480 14.41374850 4.15386410
3.29029996 24.21876429 1.32090615
1.23633635 22.38983301 0.36445120
4.37726464 0.85018787 1.03984702
0.16508547 13.03095292 1.52754382
1.27951631 15.27116726 3.00702575
7.49389132 5.82717695 0.08619610
5.05411239 13.90639051 3.48813344
5.04924035 25.12535412 0.57942532
5.82985904 10.18295082 1.27422276
2.95338403 10.13883385 2.79061450
5.24051998 24.51475134 2.88763751
5.54503954 2.36751597 4.36316449
4.75419797 3.67726825 1.73457325
4.34798485 9.85924779 4.57937909
6.91975600 7.78318396 1.73294973
2.91602649 0.99357013 4.08160147
3.04596439 24.09559893 1.21848326
0.09688994 20.10981096 4.34988077
2.43697071 6.12850606 4.31209238
0.23547181 6.82074050 3.29686643
4.53271101 24.86305066 2.92036896
7.42217988 23.97481980 0.20857347
2.77376411 12.53125434 5.09855245
7.26323055 14.93160699 4.21928788
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 19131
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 19076
k-point 3 : 0.0000 0.0000 0.3333 plane waves: 19122
k-point 4 : 0.5000 0.0000 0.3333 plane waves: 19062
maximum and minimum number of plane-waves per node : 19131 19062
maximum number of plane-waves: 19131
maximum index in each direction:
IXMAX= 12 IYMAX= 41 IZMAX= 8
IXMIN= -12 IYMIN= -41 IZMIN= -9
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 168 to avoid them
WARNING: aliasing errors must be expected set NGZ to 36 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 107436. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4320. kBytes
fftplans : 10406. kBytes
grid : 28949. kBytes
one-center: 135. kBytes
wavefun : 33626. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 17
(NGX = 80 NGY =252 NGZ = 56)
gives a total of 35275 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 168.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1447
Maximum index for augmentation-charges 1121 (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) : 0.1929531E+04 (-0.6077829E+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 = 540.70710057
-Hartree energ DENC = -5735.38282162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 60.12906085
PAW double counting = 5642.42690935 -5222.73511433
entropy T*S EENTRO = -0.03033856
eigenvalues EBANDS = -383.21749337
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1929.53122665 eV
energy without entropy = 1929.56156521 energy(sigma->0) = 1929.54133950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1296
total energy-change (2. order) :-0.1271664E+04 (-0.1222475E+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 = 540.70710057
-Hartree energ DENC = -5735.38282162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 60.12906085
PAW double counting = 5642.42690935 -5222.73511433
entropy T*S EENTRO = 0.01451341
eigenvalues EBANDS = -1654.92611740
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 657.86745459 eV
energy without entropy = 657.85294118 energy(sigma->0) = 657.86261678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) :-0.2680941E+03 (-0.2583534E+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 = 540.70710057
-Hartree energ DENC = -5735.38282162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 60.12906085
PAW double counting = 5642.42690935 -5222.73511433
entropy T*S EENTRO = 0.04538409
eigenvalues EBANDS = -1923.05108796
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 389.77335471 eV
energy without entropy = 389.72797063 energy(sigma->0) = 389.75822669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) :-0.1853321E+02 (-0.1794539E+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 = 540.70710057
-Hartree energ DENC = -5735.38282162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 60.12906085
PAW double counting = 5642.42690935 -5222.73511433
entropy T*S EENTRO = 0.03055396
eigenvalues EBANDS = -1941.56946606
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.24014648 eV
energy without entropy = 371.20959252 energy(sigma->0) = 371.22996183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) :-0.7153740E+00 (-0.7061738E+00)
number of electron 168.0000024 magnetization
augmentation part -1.2686594 magnetization
Broyden mixing:
rms(total) = 0.17780E+03 rms(broyden)= 0.17780E+03
rms(prec ) = 0.17786E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 540.70710057
-Hartree energ DENC = -5735.38282162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 60.12906085
PAW double counting = 5642.42690935 -5222.73511433
entropy T*S EENTRO = 0.03200306
eigenvalues EBANDS = -1942.28628912
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 370.52477252 eV
energy without entropy = 370.49276946 energy(sigma->0) = 370.51410484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1436
total energy-change (2. order) :-0.3189983E+02 (-0.2860050E+03)
number of electron 168.0000034 magnetization
augmentation part -0.6759904 magnetization
Broyden mixing:
rms(total) = 0.50684E+02 rms(broyden)= 0.50683E+02
rms(prec ) = 0.51679E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7959
0.7959
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 540.70710057
-Hartree energ DENC = -6385.73431827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 85.01893380
PAW double counting = 2930192.87148849 -2929788.05788894
entropy T*S EENTRO = 0.00523514
eigenvalues EBANDS = -1333.81953635
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 338.62493821 eV
energy without entropy = 338.61970307 energy(sigma->0) = 338.62319316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) :-0.8011486E+03 (-0.1512066E+04)
number of electron 168.0000085 magnetization
augmentation part -2.3738243 magnetization
Broyden mixing:
rms(total) = 0.10465E+03 rms(broyden)= 0.10465E+03
rms(prec ) = 0.10689E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5837
0.6935 0.4739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 540.70710057
-Hartree energ DENC = -6191.43790807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 80.96286726
PAW double counting = 1867326.89898844 -1866921.21445289
entropy T*S EENTRO = 0.01682509
eigenvalues EBANDS = -2326.09096178
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.52361761 eV
energy without entropy = -462.54044270 energy(sigma->0) = -462.52922597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1240
total energy-change (2. order) :-0.1914981E+04 (-0.4513901E+03)
number of electron 168.0000058 magnetization
augmentation part -1.4352418 magnetization
Broyden mixing:
rms(total) = 0.12797E+03 rms(broyden)= 0.12797E+03
rms(prec ) = 0.13120E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6099
0.8321 0.7865 0.2110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 540.70710057
-Hartree energ DENC = -6366.70427409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 87.39881913
PAW double counting = 1502034.89215290 -1501630.19522975
entropy T*S EENTRO = -0.04012983
eigenvalues EBANDS = -4071.19676068
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2377.50439799 eV
energy without entropy = -2377.46426816 energy(sigma->0) = -2377.49102138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1236
total energy-change (2. order) : 0.8519840E+03 (-0.8694011E+02)
number of electron 168.0000080 magnetization
augmentation part -2.1146440 magnetization
Broyden mixing:
rms(total) = 0.13346E+03 rms(broyden)= 0.13346E+03
rms(prec ) = 0.13572E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6225
1.0874 0.8144 0.2940 0.2940
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 540.70710057
-Hartree energ DENC = -6323.66064722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 86.54829609
PAW double counting = 1626686.56579512 -1626284.91437811
entropy T*S EENTRO = -0.00563793
eigenvalues EBANDS = -3258.39488161
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1525.52042932 eV
energy without entropy = -1525.51479140 energy(sigma->0) = -1525.51855001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1208
total energy-change (2. order) : 0.2115184E+03 (-0.2921668E+02)
number of electron 168.0000087 magnetization
augmentation part -2.2624863 magnetization
Broyden mixing:
rms(total) = 0.12658E+03 rms(broyden)= 0.12658E+03
rms(prec ) = 0.12878E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5361
0.9146 0.8210 0.3305 0.3305 0.2841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 540.70710057
-Hartree energ DENC = -6393.45573363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 87.53271076
PAW double counting = 1992004.40528597 -1991603.87722551
entropy T*S EENTRO = -0.05071948
eigenvalues EBANDS = -2976.89739849
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1314.00205604 eV
energy without entropy = -1313.95133656 energy(sigma->0) = -1313.98514955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1264
total energy-change (2. order) :-0.1686613E+02 (-0.5002196E+01)
number of electron 168.0000090 magnetization
augmentation part -2.3963634 magnetization
Broyden mixing:
rms(total) = 0.13075E+03 rms(broyden)= 0.13075E+03
rms(prec ) = 0.13288E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4596
0.8211 0.6179 0.6179 0.3378 0.3378 0.0253
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 540.70710057
-Hartree energ DENC = -6397.28083924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 87.35823892
PAW double counting = 1962229.72773535 -1961829.05359953
entropy T*S EENTRO = 0.01602618
eigenvalues EBANDS = -2989.97677454
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1330.86818852 eV
energy without entropy = -1330.88421470 energy(sigma->0) = -1330.87353058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1352
total energy-change (2. order) : 0.5001337E+01 (-0.2942937E+00)
number of electron 168.0000090 magnetization
augmentation part -2.3976571 magnetization
Broyden mixing:
rms(total) = 0.13350E+03 rms(broyden)= 0.13350E+03
rms(prec ) = 0.13559E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4901
0.7737 0.7737 0.7903 0.3691 0.3691 0.2003 0.1546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 540.70710057
-Hartree energ DENC = -6394.27273077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 87.19684612
PAW double counting = 1954694.81680361 -1954294.03550450
entropy T*S EENTRO = 0.02263037
eigenvalues EBANDS = -2987.93592021
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1325.86685104 eV
energy without entropy = -1325.88948141 energy(sigma->0) = -1325.87439450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) : 0.5954548E+03 (-0.4540707E+01)
number of electron 168.0000086 magnetization
augmentation part -2.5703272 magnetization
Broyden mixing:
rms(total) = 0.14483E+03 rms(broyden)= 0.14483E+03
rms(prec ) = 0.14664E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6138
1.2300 1.2300 0.8282 0.2626 0.4272 0.4272 0.2525 0.2525
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 540.70710057
-Hartree energ DENC = -6284.54473897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 82.93768078
PAW double counting = 1348190.76375704 -1347787.26588135
entropy T*S EENTRO = 0.02595906
eigenvalues EBANDS = -2500.66984745
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -730.41204655 eV
energy without entropy = -730.43800561 energy(sigma->0) = -730.42069957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) : 0.1249698E+04 (-0.5287888E+03)
number of electron 167.9999982 magnetization
augmentation part -1.8693717 magnetization
Broyden mixing:
rms(total) = 0.13472E+03 rms(broyden)= 0.13472E+03
rms(prec ) = 0.13500E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6721
1.4248 1.4248 0.8904 0.2670 0.5012 0.5012 0.4585 0.3588 0.2223
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 540.70710057
-Hartree energ DENC = -5946.41640751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 74.40344018
PAW double counting = 881027.18626994 -880617.05040712
entropy T*S EENTRO = -0.00837949
eigenvalues EBANDS = -1587.16931754
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 519.28622279 eV
energy without entropy = 519.29460228 energy(sigma->0) = 519.28901595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1368
total energy-change (2. order) :-0.3263561E+03 (-0.3298944E+03)
number of electron 167.9999922 magnetization
augmentation part -0.3496325 magnetization
Broyden mixing:
rms(total) = 0.13685E+03 rms(broyden)= 0.13685E+03
rms(prec ) = 0.13703E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6577
1.3801 1.3801 1.0733 0.2669 0.5704 0.5704 0.4010 0.4010 0.3100 0.2232
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 540.70710057
-Hartree energ DENC = -5828.62632220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 75.02555829
PAW double counting = 1438317.30344211 -1437904.27390450
entropy T*S EENTRO = -0.00768901
eigenvalues EBANDS = -2034.83198309
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 192.93012594 eV
energy without entropy = 192.93781495 energy(sigma->0) = 192.93268894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1192
total energy-change (2. order) :-0.8319480E+03 (-0.2234694E+03)
number of electron 167.9999853 magnetization
augmentation part 0.8716177 magnetization
Broyden mixing:
rms(total) = 0.13242E+03 rms(broyden)= 0.13242E+03
rms(prec ) = 0.13312E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6097
1.3650 1.3650 0.9765 0.2661 0.5973 0.5973 0.3126 0.3126 0.3436 0.3436
0.2271
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 540.70710057
-Hartree energ DENC = -5658.52270128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 79.81700650
PAW double counting = 2843896.16308517 -2843477.64999073
entropy T*S EENTRO = 0.02513553
eigenvalues EBANDS = -3047.19139006
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -639.01783054 eV
energy without entropy = -639.04296608 energy(sigma->0) = -639.02620906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) :-0.6952595E+02 (-0.5675969E+02)
number of electron 167.9999842 magnetization
augmentation part 1.0010940 magnetization
Broyden mixing:
rms(total) = 0.13238E+03 rms(broyden)= 0.13238E+03
rms(prec ) = 0.13314E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5727
1.3599 1.3599 0.9365 0.6200 0.6200 0.2664 0.3442 0.3442 0.3590 0.3590
0.2258 0.0779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 540.70710057
-Hartree energ DENC = -5607.93451738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 78.84947798
PAW double counting = 2974620.26024068 -2974200.83903421
entropy T*S EENTRO = 0.04363427
eigenvalues EBANDS = -3167.26461113
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -708.54378546 eV
energy without entropy = -708.58741973 energy(sigma->0) = -708.55833021
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1288
total energy-change (2. order) :-0.2793738E+02 (-0.3703184E+01)
number of electron 167.9999833 magnetization
augmentation part 1.0594001 magnetization
Broyden mixing:
rms(total) = 0.13288E+03 rms(broyden)= 0.13288E+03
rms(prec ) = 0.13368E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5408
1.3473 1.3473 0.9286 0.6269 0.6269 0.2669 0.3460 0.3460 0.3574 0.3574
0.2271 0.1486 0.1044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 540.70710057
-Hartree energ DENC = -5607.44518087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 79.18311879
PAW double counting = 3009246.28531575 -3008826.91777340
entropy T*S EENTRO = -0.03344453
eigenvalues EBANDS = -3195.89422388
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -736.48116381 eV
energy without entropy = -736.44771928 energy(sigma->0) = -736.47001563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1128
total energy-change (2. order) : 0.8842336E+02 (-0.1357124E+01)
number of electron 167.9999823 magnetization
augmentation part 1.0102465 magnetization
Broyden mixing:
rms(total) = 0.12606E+03 rms(broyden)= 0.12606E+03
rms(prec ) = 0.12691E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5537
1.3787 1.3787 0.9350 0.6278 0.6278 0.2650 0.2889 0.2889 0.3803 0.3803
0.3591 0.3591 0.2629 0.2195
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 540.70710057
-Hartree energ DENC = -5610.04021898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 78.61296912
PAW double counting = 2860404.66953676 -2859985.73650960
entropy T*S EENTRO = -0.00267305
eigenvalues EBANDS = -3103.90193085
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -648.05780226 eV
energy without entropy = -648.05512921 energy(sigma->0) = -648.05691124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) : 0.4434787E+03 (-0.1120041E+02)
number of electron 167.9999886 magnetization
augmentation part 0.8310251 magnetization
Broyden mixing:
rms(total) = 0.11440E+03 rms(broyden)= 0.11440E+03
rms(prec ) = 0.11497E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5628
1.3888 1.3888 0.9517 0.6336 0.6336 0.4296 0.4296 0.2642 0.3945 0.3945
0.3481 0.3481 0.2243 0.3060 0.3060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 540.70710057
-Hartree energ DENC = -5643.37742955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 76.67720514
PAW double counting = 2397971.23799283 -2397553.74800871
entropy T*S EENTRO = -0.05887958
eigenvalues EBANDS = -2623.65101878
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -204.57911432 eV
energy without entropy = -204.52023474 energy(sigma->0) = -204.55948780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1192
total energy-change (2. order) :-0.1420325E+03 (-0.1009055E+02)
number of electron 167.9999863 magnetization
augmentation part 0.9826337 magnetization
Broyden mixing:
rms(total) = 0.11276E+03 rms(broyden)= 0.11276E+03
rms(prec ) = 0.11356E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5975
1.3589 1.3589 0.6195 0.9350 0.6494 0.6494 0.2639 0.5986 0.5986 0.4284
0.4284 0.4117 0.4117 0.2232 0.3125 0.3125
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 540.70710057
-Hartree energ DENC = -5681.63949226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 79.19533660
PAW double counting = 2488551.86118711 -2488133.96769610
entropy T*S EENTRO = -0.04116135
eigenvalues EBANDS = -2730.36084099
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -346.61164265 eV
energy without entropy = -346.57048130 energy(sigma->0) = -346.59792220
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1208
total energy-change (2. order) : 0.7621366E+02 (-0.7807733E+01)
number of electron 167.9999865 magnetization
augmentation part -1.2278721 magnetization
Broyden mixing:
rms(total) = 0.11139E+03 rms(broyden)= 0.11139E+03
rms(prec ) = 0.11232E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5754
1.3666 1.3666 0.6594 0.6831 0.6831 0.9476 0.2639 0.5976 0.5976 0.4318
0.4318 0.4082 0.4082 0.2233 0.3132 0.3132 0.0860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 540.70710057
-Hartree energ DENC = -5752.93336086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 82.98120990
PAW double counting = 2385198.23917749 -2384780.51089265
entropy T*S EENTRO = -0.01851542
eigenvalues EBANDS = -2586.49662847
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -270.39798569 eV
energy without entropy = -270.37947027 energy(sigma->0) = -270.39181388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1112
total energy-change (2. order) :-0.4423874E+02 (-0.1385790E+02)
number of electron 167.9999826 magnetization
augmentation part 0.3158686 magnetization
Broyden mixing:
rms(total) = 0.11064E+03 rms(broyden)= 0.11064E+03
rms(prec ) = 0.11147E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6195
1.5594 1.5594 0.8680 0.8593 0.8593 0.9379 0.2639 0.5878 0.5878 0.4634
0.4634 0.3767 0.3767 0.3409 0.3409 0.3006 0.2226 0.1832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 540.70710057
-Hartree energ DENC = -5739.31115319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 83.10466683
PAW double counting = 2452283.52749427 -2451865.45918773
entropy T*S EENTRO = -0.05085195
eigenvalues EBANDS = -2644.78871583
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -314.63672325 eV
energy without entropy = -314.58587131 energy(sigma->0) = -314.61977260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1224
total energy-change (2. order) : 0.6174138E+02 (-0.3736950E+02)
number of electron 167.9999915 magnetization
augmentation part -1.4154176 magnetization
Broyden mixing:
rms(total) = 0.76805E+02 rms(broyden)= 0.76804E+02
rms(prec ) = 0.78567E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6240
1.5553 1.5553 0.9553 0.9073 0.9073 0.8565 0.2639 0.6560 0.6560 0.4792
0.4792 0.4057 0.4057 0.4543 0.3134 0.3168 0.3168 0.2232 0.1481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 540.70710057
-Hartree energ DENC = -5878.86417183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 90.57790683
PAW double counting = 2013344.69356821 -2012928.30628927
entropy T*S EENTRO = -0.07583803
eigenvalues EBANDS = -2449.26154844
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -252.89534820 eV
energy without entropy = -252.81951017 energy(sigma->0) = -252.87006885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1432
total energy-change (2. order) :-0.5588070E+03 (-0.3369382E+03)
number of electron 167.9999921 magnetization
augmentation part -0.5186490 magnetization
Broyden mixing:
rms(total) = 0.95297E+03 rms(broyden)= 0.95297E+03
rms(prec ) = 0.95312E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5930
1.5560 1.5560 0.9557 0.9075 0.9075 0.8568 0.2639 0.6559 0.6559 0.4794
0.4794 0.4060 0.4060 0.4560 0.3134 0.3166 0.3166 0.2232 0.1482 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 540.70710057
-Hartree energ DENC = -5891.02630210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 90.43064406
PAW double counting = 1679442.73032305 -1679035.68467816
entropy T*S EENTRO = 0.01453084
eigenvalues EBANDS = -2986.50786874
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -811.70232672 eV
energy without entropy = -811.71685756 energy(sigma->0) = -811.70717034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1204
total energy-change (2. order) :-0.1100387E+05 (-0.2720354E+04)
number of electron 167.9999947 magnetization
augmentation part -1.2546583 magnetization
Broyden mixing:
rms(total) = 0.20386E+04 rms(broyden)= 0.20386E+04
rms(prec ) = 0.20387E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5672
1.4440 1.4440 0.9860 0.9329 0.9329 0.7615 0.7615 0.2639 0.5735 0.5735
0.4776 0.4776 0.4148 0.4148 0.3177 0.3177 0.2895 0.2234 0.1516 0.1516
0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 540.70710057
-Hartree energ DENC = -5890.96650344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 90.51526798
PAW double counting = 1679422.12331474 -1679080.24756712
entropy T*S EENTRO = 0.00025619
eigenvalues EBANDS = -13925.34309504
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -11815.57730236 eV
energy without entropy = -11815.57755854 energy(sigma->0) = -11815.57738775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1064
total energy-change (2. order) : 0.1190010E+05 (-0.8134115E+03)
number of electron 167.9999906 magnetization
augmentation part -0.8757202 magnetization
Broyden mixing:
rms(total) = 0.56946E+02 rms(broyden)= 0.56934E+02
rms(prec ) = 0.58315E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5565
1.0195 0.9524 0.9524 1.1763 1.1763 1.0318 1.0318 0.2639 0.4912 0.4912
0.5176 0.5176 0.4403 0.4403 0.3322 0.3322 0.3142 0.3142 0.2230 0.1566
0.0686 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 540.70710057
-Hartree energ DENC = -5916.29631041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 92.05865448
PAW double counting = 1454433.93019516 -1454020.57460124
entropy T*S EENTRO = -0.03359083
eigenvalues EBANDS = -2072.89882944
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 84.52654206 eV
energy without entropy = 84.56013289 energy(sigma->0) = 84.53773900
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1252
total energy-change (2. order) : 0.2836021E+03 (-0.9613953E+02)
number of electron 167.9999901 magnetization
augmentation part -1.7638086 magnetization
Broyden mixing:
rms(total) = 0.38169E+02 rms(broyden)= 0.38167E+02
rms(prec ) = 0.39091E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5703
1.4642 1.4642 1.0380 0.9539 0.9539 0.7564 0.7564 0.2639 0.6070 0.6070
0.5012 0.5012 0.5057 0.5057 0.4201 0.4201 0.3179 0.3179 0.3066 0.2231
0.1541 0.0780 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 540.70710057
-Hartree energ DENC = -6203.71559638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.93281382
PAW double counting = 1153497.40929590 -1153090.47367555
entropy T*S EENTRO = -0.00250770
eigenvalues EBANDS = -1506.36275278
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 368.12860163 eV
energy without entropy = 368.13110934 energy(sigma->0) = 368.12943754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.2451818E+04 (-0.2144494E+05)
number of electron 167.9999917 magnetization
augmentation part -1.6862745 magnetization
Broyden mixing:
rms(total) = 0.54728E+02 rms(broyden)= 0.54728E+02
rms(prec ) = 0.55287E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5744
1.4979 1.4979 1.0401 0.9438 0.9438 0.8625 0.8625 0.2639 0.6164 0.6164
0.5169 0.5169 0.5291 0.5291 0.4295 0.4295 0.2231 0.3049 0.3049 0.3124
0.3124 0.1545 0.0774 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 540.70710057
-Hartree energ DENC = -6173.19766027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.20358919
PAW double counting = 1187554.07142070 -1184733.35504696
entropy T*S EENTRO = -0.02579552
eigenvalues EBANDS = -1500.09043365
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2819.94709783 eV
energy without entropy = 2819.97289335 energy(sigma->0) = 2819.95569633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.2503911E+04 (-0.5277046E+02)
number of electron 167.9999880 magnetization
augmentation part -0.9371553 magnetization
Broyden mixing:
rms(total) = 0.42222E+02 rms(broyden)= 0.42221E+02
rms(prec ) = 0.43119E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5508
1.4969 1.4969 1.0401 0.9442 0.9442 0.8544 0.8544 0.2639 0.6165 0.6165
0.5172 0.5172 0.5273 0.5273 0.4294 0.4294 0.3125 0.3125 0.3039 0.3039
0.2231 0.1545 0.0774 0.0061 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 540.70710057
-Hartree energ DENC = -6167.54059895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.39067693
PAW double counting = 1186147.96621017 -1185739.66635360
entropy T*S EENTRO = 0.04715788
eigenvalues EBANDS = -1597.50223427
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 316.03588250 eV
energy without entropy = 315.98872462 energy(sigma->0) = 316.02016321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1216
total energy-change (2. order) :-0.4699742E+02 (-0.1205810E+02)
number of electron 167.9999873 magnetization
augmentation part -0.8712321 magnetization
Broyden mixing:
rms(total) = 0.44117E+02 rms(broyden)= 0.44117E+02
rms(prec ) = 0.45170E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5554
1.5117 1.5117 1.0389 0.9670 0.9670 0.8279 0.8279 0.5360 0.2639 0.5721
0.5721 0.5367 0.5367 0.5306 0.5306 0.4333 0.4333 0.3265 0.3265 0.3203
0.3021 0.2231 0.1535 0.0001 0.0776 0.1146
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 540.70710057
-Hartree energ DENC = -6144.40659635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.77343155
PAW double counting = 1206671.22434731 -1206262.69211167
entropy T*S EENTRO = -0.03211738
eigenvalues EBANDS = -1667.16951281
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 269.03846499 eV
energy without entropy = 269.07058237 energy(sigma->0) = 269.04917078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1208
total energy-change (2. order) : 0.3135349E+01 (-0.2085297E+01)
number of electron 167.9999892 magnetization
augmentation part -0.5247905 magnetization
Broyden mixing:
rms(total) = 0.44846E+02 rms(broyden)= 0.44846E+02
rms(prec ) = 0.45836E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5444
1.5075 1.5075 1.0348 0.9714 0.9714 0.6738 0.8451 0.8451 0.2639 0.5709
0.5709 0.5359 0.5359 0.5317 0.5317 0.4326 0.4326 0.3267 0.3267 0.3192
0.3054 0.2231 0.1540 0.0001 0.1015 0.1015 0.0775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 540.70710057
-Hartree energ DENC = -6109.96114563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 101.64642664
PAW double counting = 1235069.67007083 -1234660.89020318
entropy T*S EENTRO = -0.02926200
eigenvalues EBANDS = -1696.60309690
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 272.17381409 eV
energy without entropy = 272.20307609 energy(sigma->0) = 272.18356809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1184
total energy-change (2. order) :-0.8991384E+02 (-0.8384162E+01)
number of electron 167.9999838 magnetization
augmentation part -0.7556136 magnetization
Broyden mixing:
rms(total) = 0.49028E+02 rms(broyden)= 0.49028E+02
rms(prec ) = 0.50415E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5544
1.5157 1.5157 1.0202 1.0202 0.9761 0.9761 0.8591 0.8591 0.2639 0.5983
0.5983 0.5265 0.5265 0.5234 0.5234 0.4275 0.4275 0.3201 0.3201 0.3196
0.2931 0.2231 0.2618 0.2618 0.1517 0.1371 0.0776 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 540.70710057
-Hartree energ DENC = -6088.81310037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 98.59599473
PAW double counting = 1228362.43750196 -1227951.30351478
entropy T*S EENTRO = -0.02940301
eigenvalues EBANDS = -1806.96853271
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 182.25997014 eV
energy without entropy = 182.28937315 energy(sigma->0) = 182.26977115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) : 0.1753387E+03 (-0.2876050E+02)
number of electron 167.9999903 magnetization
augmentation part 0.1883321 magnetization
Broyden mixing:
rms(total) = 0.65960E+02 rms(broyden)= 0.65960E+02
rms(prec ) = 0.66258E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5593
1.5132 1.5132 1.0657 0.9607 0.9607 0.8782 0.8782 0.7532 0.7532 0.2639
0.5371 0.5371 0.5836 0.5066 0.5066 0.4626 0.4626 0.4665 0.4665 0.3271
0.3271 0.3228 0.3228 0.2231 0.2525 0.1480 0.1480 0.0776 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 540.70710057
-Hartree energ DENC = -6093.51179860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.57125904
PAW double counting = 973938.97728932 -973533.66614256
entropy T*S EENTRO = 0.05855479
eigenvalues EBANDS = -1618.17148776
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 357.59869856 eV
energy without entropy = 357.54014378 energy(sigma->0) = 357.57918030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) : 0.1354691E+03 (-0.3286107E+03)
number of electron 167.9999953 magnetization
augmentation part -0.3872544 magnetization
Broyden mixing:
rms(total) = 0.83903E+02 rms(broyden)= 0.83903E+02
rms(prec ) = 0.84074E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5509
1.5316 1.5316 1.0704 0.9664 0.9664 1.0040 1.0040 0.6915 0.6915 0.2639
0.5566 0.5566 0.5613 0.4986 0.4986 0.4606 0.4606 0.4099 0.4099 0.3504
0.3504 0.3397 0.3397 0.2231 0.2558 0.1598 0.1484 0.1484 0.0001 0.0776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 540.70710057
-Hartree energ DENC = -6192.31875643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 99.14781432
PAW double counting = 845666.01375115 -845231.27508179
entropy T*S EENTRO = -0.03243434
eigenvalues EBANDS = -1416.80848545
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 493.06783181 eV
energy without entropy = 493.10026615 energy(sigma->0) = 493.07864326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) :-0.7196408E+02 (-0.2330427E+02)
number of electron 167.9999905 magnetization
augmentation part -1.0327589 magnetization
Broyden mixing:
rms(total) = 0.76854E+02 rms(broyden)= 0.76854E+02
rms(prec ) = 0.77014E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5444
1.5617 1.5617 1.0741 0.9707 0.9707 0.8486 0.8486 0.8106 0.8106 0.2639
0.5547 0.5547 0.5070 0.5070 0.5367 0.4567 0.4567 0.4645 0.4645 0.2897
0.2897 0.3227 0.3227 0.2801 0.2801 0.2698 0.2231 0.1479 0.1479 0.0001
0.0776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 540.70710057
-Hartree energ DENC = -6261.71972996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.75167235
PAW double counting = 761413.97278902 -761009.86246748
entropy T*S EENTRO = -0.00871824
eigenvalues EBANDS = -1392.37081520
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 421.10375482 eV
energy without entropy = 421.11247306 energy(sigma->0) = 421.10666090
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 1160
total energy-change (2. order) : 0.4202781E+02 (-0.1487071E+02)
number of electron 167.9999971 magnetization
augmentation part -1.9889758 magnetization
Broyden mixing:
rms(total) = 0.70589E+02 rms(broyden)= 0.70588E+02
rms(prec ) = 0.70688E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5413
1.5235 1.5235 1.0794 1.0085 1.0085 0.8091 0.8091 0.8767 0.8767 0.2639
0.5330 0.5330 0.4186 0.4186 0.4972 0.4972 0.5323 0.4395 0.4395 0.4600
0.4600 0.3289 0.3289 0.3112 0.3112 0.2230 0.2513 0.1858 0.1480 0.1480
0.0001 0.0776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 540.70710057
-Hartree energ DENC = -6296.73299926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.20308697
PAW double counting = 709423.96932773 -709018.97941871
entropy T*S EENTRO = -0.01622688
eigenvalues EBANDS = -1318.65322785
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 463.13156634 eV
energy without entropy = 463.14779321 energy(sigma->0) = 463.13697530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) :-0.1256853E+03 (-0.4069068E+02)
number of electron 167.9999889 magnetization
augmentation part -1.5550920 magnetization
Broyden mixing:
rms(total) = 0.67381E+02 rms(broyden)= 0.67380E+02
rms(prec ) = 0.67505E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5339
1.4819 1.4819 1.0817 1.0123 1.0123 0.9169 0.9169 0.8190 0.8190 0.2639
0.4722 0.4722 0.5351 0.5351 0.4930 0.4930 0.5091 0.5091 0.4340 0.4340
0.3500 0.3500 0.3545 0.3545 0.3399 0.2544 0.2229 0.2187 0.1483 0.1483
0.0001 0.0776 0.1054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 540.70710057
-Hartree energ DENC = -6308.97838363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.02437388
PAW double counting = 693376.78717548 -692973.68091730
entropy T*S EENTRO = 0.00378163
eigenvalues EBANDS = -1430.05081722
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 337.44623717 eV
energy without entropy = 337.44245554 energy(sigma->0) = 337.44497663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) : 0.1578945E+03 (-0.1965086E+03)
number of electron 167.9999945 magnetization
augmentation part -1.1404966 magnetization
Broyden mixing:
rms(total) = 0.66544E+02 rms(broyden)= 0.66544E+02
rms(prec ) = 0.66641E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5179
1.4904 1.4904 1.0797 1.0050 1.0050 0.9030 0.9030 0.8091 0.8091 0.2639
0.5368 0.5368 0.4519 0.4519 0.4974 0.4974 0.4351 0.4351 0.4900 0.4900
0.3495 0.3495 0.3655 0.3655 0.3427 0.2566 0.2232 0.2256 0.0683 0.1483
0.1483 0.0001 0.0776 0.1060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 540.70710057
-Hartree energ DENC = -6303.47216508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.07603999
PAW double counting = 696345.35383701 -695934.42786284
entropy T*S EENTRO = -0.02505036
eigenvalues EBANDS = -1284.50506160
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 495.34076145 eV
energy without entropy = 495.36581181 energy(sigma->0) = 495.34911157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 1512
total energy-change (2. order) :-0.3751233E+03 (-0.1977037E+03)
number of electron 167.9999985 magnetization
augmentation part -0.7983281 magnetization
Broyden mixing:
rms(total) = 0.64493E+02 rms(broyden)= 0.64490E+02
rms(prec ) = 0.64624E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5039
1.4875 1.4875 1.0796 1.0053 1.0053 0.9015 0.9015 0.8093 0.8093 0.2639
0.5363 0.5363 0.4529 0.4529 0.4961 0.4961 0.4342 0.4342 0.4883 0.4883
0.3507 0.3507 0.3665 0.3665 0.3428 0.2546 0.2232 0.2270 0.0916 0.1483
0.1483 0.0138 0.0001 0.0776 0.1067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 540.70710057
-Hartree energ DENC = -6322.13275717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.69589318
PAW double counting = 683588.73373916 -683188.11407633
entropy T*S EENTRO = -0.04297365
eigenvalues EBANDS = -1631.26337051
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 120.21747900 eV
energy without entropy = 120.26045266 energy(sigma->0) = 120.23180355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) :-0.1222975E+03 (-0.6650798E+02)
number of electron 167.9999930 magnetization
augmentation part -0.5356808 magnetization
Broyden mixing:
rms(total) = 0.64139E+02 rms(broyden)= 0.64138E+02
rms(prec ) = 0.64298E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4900
1.4906 1.4906 1.0791 1.0045 1.0045 0.8993 0.8993 0.8074 0.8074 0.2639
0.5362 0.5362 0.4487 0.4487 0.4961 0.4961 0.4343 0.4343 0.4816 0.4816
0.3474 0.3474 0.3723 0.3723 0.3445 0.2549 0.2232 0.2263 0.1117 0.1483
0.1483 0.0776 0.0179 0.0007 0.0001 0.1074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 540.70710057
-Hartree energ DENC = -6322.27977028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.04686674
PAW double counting = 683582.76112565 -683182.34035208
entropy T*S EENTRO = 0.04904311
eigenvalues EBANDS = -1753.65797262
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2.08003515 eV
energy without entropy = -2.12907826 energy(sigma->0) = -2.09638285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 1160
total energy-change (2. order) : 0.4710569E+03 (-0.1056300E+03)
number of electron 167.9999936 magnetization
augmentation part -0.9941010 magnetization
Broyden mixing:
rms(total) = 0.64363E+02 rms(broyden)= 0.64360E+02
rms(prec ) = 0.64475E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4808
1.4962 1.4962 1.0796 1.0048 1.0048 0.9037 0.9037 0.8100 0.8100 0.5369
0.5369 0.2639 0.4527 0.4527 0.4975 0.4975 0.4368 0.4368 0.4908 0.4908
0.3517 0.3517 0.3639 0.3639 0.3414 0.2584 0.2231 0.2265 0.1188 0.1483
0.1483 0.0530 0.0530 0.0776 0.1043 0.0019 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 540.70710057
-Hartree energ DENC = -6300.82573086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.69905062
PAW double counting = 711703.00122629 -711299.17506495
entropy T*S EENTRO = 0.00877347
eigenvalues EBANDS = -1307.07237353
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 468.97690538 eV
energy without entropy = 468.96813191 energy(sigma->0) = 468.97398089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.6689760E+03 (-0.1723375E+03)
number of electron 167.9999153 magnetization
augmentation part -0.7869714 magnetization
Broyden mixing:
rms(total) = 0.67555E+02 rms(broyden)= 0.67553E+02
rms(prec ) = 0.67712E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4758
1.5088 1.5088 1.0810 1.0069 1.0069 0.9019 0.9019 0.8168 0.8168 0.5409
0.5409 0.4611 0.4611 0.2639 0.5022 0.5022 0.5002 0.5002 0.4424 0.4424
0.3588 0.3588 0.3442 0.3320 0.3320 0.2596 0.2229 0.2205 0.1535 0.1535
0.0764 0.1482 0.1482 0.0669 0.0776 0.1182 0.0019 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 540.70710057
-Hartree energ DENC = -6296.70905718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.60674701
PAW double counting = 715247.31856214 -714847.82104874
entropy T*S EENTRO = 0.05320290
eigenvalues EBANDS = -1974.78851255
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -199.99908207 eV
energy without entropy = -200.05228498 energy(sigma->0) = -200.01681637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) : 0.6680753E+03 (-0.1200185E+03)
number of electron 167.9999699 magnetization
augmentation part -0.9126278 magnetization
Broyden mixing:
rms(total) = 0.63686E+02 rms(broyden)= 0.63684E+02
rms(prec ) = 0.63806E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4653
1.5074 1.5074 1.0808 1.0060 1.0060 0.9056 0.9056 0.8147 0.8147 0.5414
0.5414 0.4602 0.4602 0.2639 0.5034 0.5034 0.4961 0.4961 0.4435 0.4435
0.3592 0.3592 0.3461 0.3322 0.3322 0.2574 0.2229 0.2203 0.0976 0.1588
0.1588 0.0237 0.1481 0.1481 0.0734 0.0776 0.1264 0.0019 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 540.70710057
-Hartree energ DENC = -6301.39871750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.37408050
PAW double counting = 704938.95500646 -704535.27102325
entropy T*S EENTRO = -0.00091125
eigenvalues EBANDS = -1306.92326629
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 468.07619302 eV
energy without entropy = 468.07710427 energy(sigma->0) = 468.07649677
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) :-0.1258146E+02 (-0.1155458E+02)
number of electron 167.9999961 magnetization
augmentation part -0.9677336 magnetization
Broyden mixing:
rms(total) = 0.64268E+02 rms(broyden)= 0.64268E+02
rms(prec ) = 0.64386E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4688
1.5342 1.5342 1.0792 1.0051 1.0051 0.9033 0.9033 0.7955 0.7955 0.5510
0.5510 0.4372 0.4372 0.2639 0.5024 0.5024 0.3287 0.4421 0.4421 0.4796
0.4502 0.4502 0.3050 0.3050 0.3374 0.3374 0.3105 0.3105 0.2521 0.2230
0.2057 0.0449 0.1484 0.1484 0.1333 0.1333 0.0776 0.0850 0.0019 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 540.70710057
-Hartree energ DENC = -6305.73917997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.14000104
PAW double counting = 693967.86722270 -693564.45259690
entropy T*S EENTRO = 0.03199193
eigenvalues EBANDS = -1314.69372949
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 455.49473365 eV
energy without entropy = 455.46274172 energy(sigma->0) = 455.48406968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 1064
total energy-change (2. order) :-0.1181069E+02 (-0.2125447E+01)
number of electron 167.9999912 magnetization
augmentation part -1.0972408 magnetization
Broyden mixing:
rms(total) = 0.63289E+02 rms(broyden)= 0.63289E+02
rms(prec ) = 0.63400E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4578
1.5341 1.5341 1.0794 1.0052 1.0052 0.9040 0.9040 0.7960 0.7960 0.5509
0.5509 0.4381 0.4381 0.5027 0.5027 0.2639 0.3153 0.4421 0.4421 0.4855
0.4479 0.4479 0.3024 0.3024 0.3369 0.3369 0.3101 0.3101 0.2518 0.2230
0.2052 0.1484 0.1484 0.1362 0.1362 0.0444 0.0271 0.0848 0.0776 0.0019
0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 540.70710057
-Hartree energ DENC = -6308.00676921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.03702377
PAW double counting = 697402.37077568 -696998.72113374
entropy T*S EENTRO = 0.02447002
eigenvalues EBANDS = -1324.36134341
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 443.68404744 eV
energy without entropy = 443.65957742 energy(sigma->0) = 443.67589077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) :-0.1144374E+04 (-0.3565946E+03)
number of electron 168.1770082 magnetization
augmentation part -0.5535307 magnetization
Broyden mixing:
rms(total) = 0.65657E+02 rms(broyden)= 0.65653E+02
rms(prec ) = 0.65799E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4509
1.5327 1.5327 1.0798 1.0069 1.0069 0.9060 0.9060 0.7971 0.7971 0.5513
0.5513 0.4348 0.4348 0.5000 0.5000 0.2639 0.5128 0.4425 0.4425 0.4406
0.4406 0.2837 0.3064 0.3064 0.3348 0.3348 0.3094 0.3094 0.1312 0.2534
0.2230 0.2040 0.0454 0.1484 0.1484 0.1281 0.1281 0.0019 0.0001 0.0776
0.0813 0.1007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 540.70710057
-Hartree energ DENC = -6309.60846397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.30960948
PAW double counting = 688367.29635783 -687970.06896793
entropy T*S EENTRO = 0.03341422
eigenvalues EBANDS = -2460.99336483
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -700.69039088 eV
energy without entropy = -700.72380509 energy(sigma->0) = -700.70152895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 1168
total energy-change (2. order) : 0.1226040E+04 (-0.1289574E+04)
number of electron 168.2235674 magnetization
augmentation part -1.4934247 magnetization
Broyden mixing:
rms(total) = 0.63377E+02 rms(broyden)= 0.63373E+02
rms(prec ) = 0.63459E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4550
1.4825 1.4825 1.0774 0.9996 0.9996 0.9269 0.9269 0.7830 0.7830 0.4874
0.5688 0.5688 0.4636 0.4636 0.2639 0.5131 0.5131 0.5061 0.4472 0.4472
0.4557 0.4557 0.2560 0.2560 0.3031 0.3031 0.3315 0.3315 0.2615 0.2615
0.2675 0.2230 0.0453 0.1814 0.1814 0.1484 0.1484 0.1425 0.1425 0.0019
0.0001 0.0776 0.0839
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 540.70710057
-Hartree energ DENC = -6321.65958976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.73204160
PAW double counting = 680311.83899802 -679885.71511617
entropy T*S EENTRO = -0.01197292
eigenvalues EBANDS = -1253.17582921
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 525.34955590 eV
energy without entropy = 525.36152882 energy(sigma->0) = 525.35354688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 1100
total energy-change (2. order) :-0.1109093E+03 (-0.2727222E+02)
number of electron 169.2733052 magnetization
augmentation part -1.8379282 magnetization
Broyden mixing:
rms(total) = 0.60674E+02 rms(broyden)= 0.60674E+02
rms(prec ) = 0.60758E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4466
1.5091 1.5091 1.0748 0.9963 0.9963 0.9186 0.9186 0.7551 0.7551 0.4896
0.5654 0.5654 0.5654 0.5114 0.5114 0.2639 0.4065 0.4065 0.4477 0.4477
0.4348 0.4348 0.2929 0.2929 0.1765 0.3343 0.3343 0.2626 0.2626 0.2791
0.2613 0.2613 0.2231 0.1998 0.1998 0.0453 0.1484 0.1484 0.1412 0.1412
0.0776 0.0839 0.0019 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 540.70710057
-Hartree energ DENC = -6309.59786696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.18309884
PAW double counting = 690949.71349144 -690541.89817131
entropy T*S EENTRO = 0.00884551
eigenvalues EBANDS = -1356.31019451
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 414.44022734 eV
energy without entropy = 414.43138183 energy(sigma->0) = 414.43727883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) :-0.3592562E+11 (-0.3592571E+11)
number of electron 169.2393699 magnetization
augmentation part -2.3385092 magnetization
Broyden mixing:
rms(total) = 0.36148E+03 rms(broyden)= 0.36148E+03
rms(prec ) = 0.36152E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4078
2.2210 1.4467 1.4467 0.6098 0.6098 0.7952 0.6468 0.6468 0.5422 0.5422
0.4743 0.4743 0.4780 0.4780 0.4038 0.4038 0.3418 0.3418 0.3727 0.3727
0.2241 0.2241 0.1422 0.1001 0.2948 0.2600 0.0474 0.1118 0.1118 0.1586
0.1586 0.2041 0.1866 0.0074 0.0021 0.0001 0.0795 0.0795 0.1355 0.1355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 540.70710057
-Hartree energ DENC = -6295.57089209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.67916401
PAW double counting = 703712.59775814 -540181.52002169
entropy T*S EENTRO = 0.02742818
eigenvalues EBANDS = ******************
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) : 0.3592562E+11 (-0.1997630E+04)
number of electron 169.1324220 magnetization
augmentation part -0.8952084 magnetization
Broyden mixing:
rms(total) = 0.47650E+02 rms(broyden)= 0.47645E+02
rms(prec ) = 0.47759E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4027
2.2162 1.4446 1.4446 0.6198 0.6198 0.7445 0.6663 0.6663 0.5561 0.5561
0.4996 0.4996 0.4642 0.4642 0.1749 0.2329 0.2329 0.4015 0.4015 0.3573
0.3573 0.3706 0.3706 0.0973 0.2963 0.0468 0.2554 0.1127 0.1127 0.1944
0.1944 0.1589 0.1589 0.0061 0.0020 0.0001 0.0705 0.0873 0.0873 0.1382
0.1283
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 540.70710057
-Hartree energ DENC = -6325.59259421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.23708347
PAW double counting = 768234.23000050 -767834.41357934
entropy T*S EENTRO = -0.00525982
eigenvalues EBANDS = -1217.16206722
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 529.63460770 eV
energy without entropy = 529.63986753 energy(sigma->0) = 529.63636098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 1180
total energy-change (2. order) : 0.1675033E+02 (-0.1977966E+03)
number of electron 168.5749931 magnetization
augmentation part -2.1078288 magnetization
Broyden mixing:
rms(total) = 0.47815E+02 rms(broyden)= 0.47815E+02
rms(prec ) = 0.47901E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4032
2.1991 1.5547 1.5547 0.5902 0.5902 0.7128 0.7128 0.5440 0.5440 0.6610
0.5697 0.5697 0.3903 0.3903 0.2299 0.2815 0.2815 0.4046 0.4046 0.1453
0.1453 0.3846 0.3846 0.3473 0.3473 0.2733 0.0460 0.1324 0.1324 0.2405
0.2213 0.0053 0.0019 0.0001 0.0661 0.0661 0.0740 0.1567 0.1567 0.1473
0.1473 0.1277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 540.70710057
-Hartree energ DENC = -6241.63097713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.77682456
PAW double counting = 865536.10277953 -865135.56366321
entropy T*S EENTRO = -0.01927427
eigenvalues EBANDS = -1277.62177608
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 546.38493774 eV
energy without entropy = 546.40421201 energy(sigma->0) = 546.39136250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 1256
total energy-change (2. order) :-0.1485896E+04 (-0.7060524E+03)
number of electron 180.7834526 magnetization
augmentation part -3.7022887 magnetization
Broyden mixing:
rms(total) = 0.24623E+04 rms(broyden)= 0.24623E+04
rms(prec ) = 0.24624E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3985
2.1952 1.5564 1.5564 0.6022 0.6022 0.6988 0.6988 0.7054 0.5380 0.5380
0.5685 0.5685 0.3857 0.3857 0.2892 0.2892 0.4044 0.4044 0.2111 0.3829
0.3829 0.3485 0.3485 0.1655 0.1655 0.1028 0.2759 0.0462 0.1282 0.1282
0.2316 0.2222 0.1625 0.1625 0.1086 0.1086 0.1438 0.1438 0.0710 0.0979
0.0063 0.0001 0.0020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 540.70710057
-Hartree energ DENC = -6182.85716259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 91.84641110
PAW double counting = 956926.05497863 -956532.31545332
entropy T*S EENTRO = -0.03509981
eigenvalues EBANDS = -2810.54553483
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -939.51083648 eV
energy without entropy = -939.47573667 energy(sigma->0) = -939.49913654
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.2739677E+05 (-0.2959128E+05)
number of electron 187.6550196 magnetization
augmentation part -2.4028823 magnetization
Broyden mixing:
rms(total) = 0.63455E+02 rms(broyden)= 0.63441E+02
rms(prec ) = 0.63950E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4094
2.1686 1.5510 1.5510 0.6057 0.6057 0.7894 0.5083 0.5083 0.5462 0.5462
0.6543 0.6543 0.5625 0.5625 0.3933 0.3933 0.2060 0.4058 0.4058 0.2450
0.2450 0.3418 0.3418 0.3550 0.3550 0.1176 0.2766 0.2766 0.2335 0.2335
0.0456 0.1189 0.1189 0.2180 0.1359 0.1359 0.1508 0.1508 0.1363 0.0062
0.0001 0.0020 0.0713 0.0832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 540.70710057
-Hartree energ DENC = -6391.81043291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 134.89832907
PAW double counting = 1137573.62155825 -1137082.45257093
entropy T*S EENTRO = -0.01440319
eigenvalues EBANDS = -30138.86922822
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -28336.28572358 eV
energy without entropy = -28336.27132039 energy(sigma->0) = -28336.28092252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) : 0.2747215E+05 (-0.3956062E+03)
number of electron 192.9847026 magnetization
augmentation part -6.9997165 magnetization
Broyden mixing:
rms(total) = 0.31730E+02 rms(broyden)= 0.31726E+02
rms(prec ) = 0.33779E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4073
2.2697 1.7014 1.0248 1.0248 0.7166 0.7166 0.5312 0.5312 0.4146 0.4146
0.5559 0.5559 0.5571 0.5571 0.4385 0.4385 0.4135 0.1313 0.1313 0.2131
0.2131 0.2528 0.2528 0.3143 0.2652 0.2415 0.2415 0.1851 0.1851 0.1937
0.0420 0.0951 0.0951 0.0630 0.0630 0.1243 0.1243 0.0022 0.0022 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 540.70710057
-Hartree energ DENC = -6694.93494249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.92698908
PAW double counting = 1162968.53723763 -1162567.74207613
entropy T*S EENTRO = 0.00594522
eigenvalues EBANDS = -2314.27039267
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -864.13621501 eV
energy without entropy = -864.14216024 energy(sigma->0) = -864.13819676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 1444
total energy-change (2. order) : 0.3777138E+02 (-0.4344642E+03)
number of electron 193.2798627 magnetization
augmentation part -1.8894679 magnetization
Broyden mixing:
rms(total) = 0.27460E+02 rms(broyden)= 0.27459E+02
rms(prec ) = 0.28239E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4177
2.2674 1.8765 0.9783 0.9783 0.7918 0.7918 0.6756 0.6756 0.6503 0.5170
0.5170 0.5165 0.5165 0.3248 0.3248 0.4465 0.4465 0.1380 0.1380 0.2358
0.2358 0.2481 0.2481 0.3045 0.3045 0.2923 0.2550 0.2550 0.1099 0.1099
0.1956 0.1956 0.1369 0.1369 0.0294 0.0656 0.0656 0.1242 0.0022 0.0022
0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 540.70710057
-Hartree energ DENC = -6398.92878204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 165.38184847
PAW double counting = 2410237.93327185 -2409829.20133880
entropy T*S EENTRO = 0.01986385
eigenvalues EBANDS = -2569.91072267
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -826.36483501 eV
energy without entropy = -826.38469886 energy(sigma->0) = -826.37145629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 1308
total energy-change (2. order) :-0.1117789E+04 (-0.1560750E+03)
number of electron 189.0140664 magnetization
augmentation part -4.2750740 magnetization
Broyden mixing:
rms(total) = 0.95706E+02 rms(broyden)= 0.95702E+02
rms(prec ) = 0.95985E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4319
2.2623 2.0052 1.0674 1.0674 0.7751 0.7751 0.7773 0.7773 0.7108 0.7108
0.4928 0.4928 0.5125 0.5125 0.3049 0.3049 0.1318 0.1318 0.2411 0.2411
0.3467 0.3467 0.2497 0.2497 0.3371 0.3371 0.2534 0.2534 0.2698 0.1216
0.1216 0.1990 0.1990 0.1326 0.1326 0.0281 0.0685 0.0685 0.1244 0.0022
0.0022 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 540.70710057
-Hartree energ DENC = -6477.65658067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 171.36626899
PAW double counting = 2877063.30235679 -2876653.71769263
entropy T*S EENTRO = -0.00566482
eigenvalues EBANDS = -3615.78338078
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1944.15366879 eV
energy without entropy = -1944.14800397 energy(sigma->0) = -1944.15178051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) : 0.8119650E+03 (-0.3973699E+03)
number of electron 185.0154545 magnetization
augmentation part -1.3688447 magnetization
Broyden mixing:
rms(total) = 0.23759E+02 rms(broyden)= 0.23749E+02
rms(prec ) = 0.24178E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4402
2.3018 1.9936 1.0812 1.0812 0.7822 0.7822 0.8404 0.7609 0.7609 0.6216
0.6216 0.5159 0.5159 0.5243 0.5243 0.3243 0.3243 0.3810 0.3810 0.1311
0.1311 0.2319 0.2319 0.2480 0.2480 0.3052 0.3052 0.2581 0.2581 0.2644
0.1160 0.1160 0.0282 0.2171 0.1389 0.1389 0.1791 0.0667 0.0667 0.1244
0.0022 0.0022 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 540.70710057
-Hartree energ DENC = -6368.22949337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 158.49097333
PAW double counting = 3137899.54306747 -3137485.57115075
entropy T*S EENTRO = -0.00845983
eigenvalues EBANDS = -2904.75460221
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1132.18864103 eV
energy without entropy = -1132.18018120 energy(sigma->0) = -1132.18582109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 1328
total energy-change (2. order) :-0.1067104E+04 (-0.7329376E+02)
number of electron 177.7896833 magnetization
augmentation part -0.8820836 magnetization
Broyden mixing:
rms(total) = 0.22252E+02 rms(broyden)= 0.22251E+02
rms(prec ) = 0.22543E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4467
2.0196 2.1307 1.1012 1.1012 0.8267 0.8267 1.0035 0.7635 0.7635 0.7637
0.6258 0.6258 0.3250 0.3250 0.4713 0.4575 0.4575 0.3893 0.3893 0.3752
0.3752 0.2371 0.2371 0.1190 0.1190 0.3667 0.2549 0.2549 0.2628 0.2628
0.2636 0.0282 0.1080 0.1080 0.1394 0.1394 0.1879 0.1879 0.0662 0.0662
0.1252 0.0025 0.0025 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 540.70710057
-Hartree energ DENC = -6373.82297605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 146.92873703
PAW double counting = 3178724.76843803 -3178310.70047145
entropy T*S EENTRO = -0.00921549
eigenvalues EBANDS = -3954.79801250
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2199.29247609 eV
energy without entropy = -2199.28326061 energy(sigma->0) = -2199.28940427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 1236
total energy-change (2. order) :-0.7677560E+05 (-0.1667283E+03)
number of electron 175.5355047 magnetization
augmentation part -1.0980606 magnetization
Broyden mixing:
rms(total) = 0.20517E+02 rms(broyden)= 0.20517E+02
rms(prec ) = 0.20967E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4318
2.1814 1.7686 1.7686 1.0599 1.0599 0.7344 0.7344 0.5962 0.5962 0.5440
0.5440 0.3800 0.3800 0.3749 0.3749 0.4279 0.4279 0.3256 0.2024 0.2024
0.2623 0.2623 0.2671 0.2671 0.2326 0.2326 0.0796 0.0796 0.1815 0.1815
0.0739 0.0739 0.1242 0.0890 0.0890 0.0657 0.0118 0.0118 0.0013 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 540.70710057
-Hartree energ DENC = -6335.03291963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 130.27523565
PAW double counting = 3218834.99883463 -3218419.94635238
entropy T*S EENTRO = -0.01682401
eigenvalues EBANDS = -80753.51371701
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -78974.89471842 eV
energy without entropy = -78974.87789441 energy(sigma->0) = -78974.88911042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 61) ---------------------------------------
eigenvalue-minimisations : 1312
total energy-change (2. order) : 0.7679772E+05 (-0.1778722E+03)
number of electron 172.9718894 magnetization
augmentation part -2.9187963 magnetization
Broyden mixing:
rms(total) = 0.22684E+02 rms(broyden)= 0.22683E+02
rms(prec ) = 0.23137E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4401
2.1268 2.1268 1.5742 1.2929 1.2929 0.7071 0.7071 0.5793 0.5793 0.5817
0.3749 0.3749 0.4150 0.4150 0.4401 0.4401 0.3218 0.3218 0.2533 0.2533
0.2264 0.2264 0.3156 0.3078 0.2370 0.2370 0.0894 0.0894 0.2534 0.1824
0.1824 0.0629 0.0629 0.1264 0.0852 0.0852 0.0666 0.0130 0.0130 0.0012
0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 540.70710057
-Hartree energ DENC = -6386.54210552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 126.12872950
PAW double counting = 3171731.77437764 -3171310.95613911
entropy T*S EENTRO = -0.01708107
eigenvalues EBANDS = -3905.90581930
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2177.17701352 eV
energy without entropy = -2177.15993245 energy(sigma->0) = -2177.17131983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 62) ---------------------------------------
eigenvalue-minimisations : 1300
total energy-change (2. order) :-0.6898281E+05 (-0.2796208E+04)
number of electron 172.6233694 magnetization
augmentation part -3.4742509 magnetization
Broyden mixing:
rms(total) = 0.18874E+02 rms(broyden)= 0.18874E+02
rms(prec ) = 0.19245E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4349
2.1119 2.0951 1.6299 1.2956 1.2956 0.7129 0.7129 0.6038 0.5690 0.5690
0.3849 0.3849 0.4325 0.4325 0.4415 0.4415 0.3131 0.3131 0.3874 0.3385
0.2423 0.2423 0.2278 0.2278 0.0762 0.0762 0.2488 0.2076 0.2076 0.1093
0.1093 0.1822 0.1822 0.1349 0.0883 0.0883 0.0626 0.0571 0.0148 0.0148
0.0016 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 540.70710057
-Hartree energ DENC = -6394.40208249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 121.77953232
PAW double counting = 3172596.69905843 -3172173.48881041
entropy T*S EENTRO = -0.00174093
eigenvalues EBANDS = -72878.91045411
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -71159.98347287 eV
energy without entropy = -71159.98173194 energy(sigma->0) = -71159.98289256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 63) ---------------------------------------
eigenvalue-minimisations : 1344
total energy-change (2. order) : 0.6877090E+05 (-0.5295586E+03)
number of electron 168.4110061 magnetization
augmentation part -4.1774677 magnetization
Broyden mixing:
rms(total) = 0.25824E+02 rms(broyden)= 0.25822E+02
rms(prec ) = 0.26080E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4264
2.1303 2.0920 1.5877 1.3119 1.3119 0.7103 0.7103 0.6116 0.5698 0.5698
0.3801 0.3801 0.4434 0.4434 0.4531 0.4531 0.3058 0.3058 0.3578 0.3578
0.2248 0.2248 0.2282 0.2282 0.2597 0.2095 0.2095 0.1259 0.1259 0.0714
0.0714 0.1831 0.1831 0.0327 0.0327 0.1308 0.0978 0.0978 0.0654 0.0404
0.0046 0.0004 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 540.70710057
-Hartree energ DENC = -6392.98355707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 121.23666102
PAW double counting = 3182784.95513780 -3182358.82728106
entropy T*S EENTRO = -0.00023452
eigenvalues EBANDS = -4111.80493583
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2389.08318533 eV
energy without entropy = -2389.08295081 energy(sigma->0) = -2389.08310716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 64) ---------------------------------------
eigenvalue-minimisations : 1356
total energy-change (2. order) :-0.7169474E+05 (-0.5146830E+04)
number of electron 168.8634900 magnetization
augmentation part -5.5084415 magnetization
Broyden mixing:
rms(total) = 0.37639E+02 rms(broyden)= 0.37639E+02
rms(prec ) = 0.37850E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4208
2.1915 2.0876 1.5675 1.3216 1.3216 0.6957 0.6957 0.6162 0.5644 0.5644
0.3888 0.3888 0.4307 0.4307 0.4565 0.4565 0.2997 0.2997 0.3561 0.3561
0.2157 0.2157 0.2537 0.2537 0.1520 0.1520 0.0856 0.0856 0.2574 0.2011
0.2011 0.1748 0.1748 0.1687 0.0565 0.0565 0.1019 0.0817 0.0701 0.0407
0.0124 0.0124 0.0010 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 540.70710057
-Hartree energ DENC = -6404.02038284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 113.44894889
PAW double counting = 3157191.49070153 -3156768.59351635
entropy T*S EENTRO = -0.04124665
eigenvalues EBANDS = -75784.44490950
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -74083.81938058 eV
energy without entropy = -74083.77813393 energy(sigma->0) = -74083.80563170
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 65) ---------------------------------------
eigenvalue-minimisations : 1444
total energy-change (2. order) :-0.6594784E+05 (-0.4291378E+05)
number of electron 165.0533328 magnetization
augmentation part -5.3227836 magnetization
Broyden mixing:
rms(total) = 0.27544E+03 rms(broyden)= 0.27544E+03
rms(prec ) = 0.27551E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3946
2.2104 2.2104 1.5814 1.0377 1.0377 0.6082 0.6082 0.5686 0.5686 0.4029
0.4029 0.3534 0.3534 0.3685 0.2656 0.2656 0.2992 0.2992 0.2941 0.1938
0.1938 0.1397 0.1397 0.2313 0.1988 0.1626 0.1055 0.1055 0.0602 0.0602
0.0460 0.0460 0.1203 0.0783 0.0783 0.0415 0.0415 0.0001 0.0038 0.0009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 540.70710057
-Hartree energ DENC = -6407.71871837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 114.14776011
PAW double counting = 3164478.02524538 -3164098.13619285
entropy T*S EENTRO = -0.00500953
eigenvalues EBANDS = -141686.31504711
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140031.66093804 eV
energy without entropy = -140031.65592851 energy(sigma->0) = -140031.65926820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 66) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) : 0.1233384E+06 (-0.7760886E+04)
number of electron 165.5611708 magnetization
augmentation part -6.8990620 magnetization
Broyden mixing:
rms(total) = 0.79639E+02 rms(broyden)= 0.79635E+02
rms(prec ) = 0.79721E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3888
2.1961 2.1961 1.5572 1.0424 1.0424 0.5990 0.5990 0.5676 0.5676 0.4009
0.4009 0.3466 0.3466 0.3641 0.2689 0.2689 0.2978 0.2978 0.2708 0.2708
0.2091 0.2091 0.1484 0.1484 0.1950 0.1158 0.1158 0.0626 0.0626 0.1645
0.1218 0.1136 0.1136 0.0460 0.0460 0.0751 0.0440 0.0440 0.0001 0.0010
0.0036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 540.70710057
-Hartree energ DENC = -6395.42559319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.84804360
PAW double counting = 3261501.81444441 -3261077.14889596
entropy T*S EENTRO = -0.02475691
eigenvalues EBANDS = -18397.63731199
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -16693.23304570 eV
energy without entropy = -16693.20828879 energy(sigma->0) = -16693.22479340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 67) ---------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) : 0.1563848E+04 (-0.8871554E+04)
number of electron 157.4009126 magnetization
augmentation part -6.8329252 magnetization
Broyden mixing:
rms(total) = 0.25994E+02 rms(broyden)= 0.25992E+02
rms(prec ) = 0.26312E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3867
2.2036 2.2036 1.4903 1.0682 1.0682 0.6086 0.6086 0.5636 0.5636 0.3891
0.3891 0.3558 0.3558 0.2728 0.2728 0.3585 0.3242 0.3128 0.3128 0.1950
0.1950 0.2423 0.2423 0.1971 0.1971 0.2184 0.1638 0.0692 0.0738 0.0738
0.1007 0.1007 0.1121 0.0907 0.0907 0.0679 0.0382 0.0382 0.0001 0.0025
0.0058 0.0058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 540.70710057
-Hartree energ DENC = -6390.81704357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.63846280
PAW double counting = 3318189.18610721 -3317761.69636889
entropy T*S EENTRO = 0.01766891
eigenvalues EBANDS = -16841.05490814
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15129.38505734 eV
energy without entropy = -15129.40272625 energy(sigma->0) = -15129.39094698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 68) ---------------------------------------
eigenvalue-minimisations : 1312
total energy-change (2. order) :-0.8032220E+05 (-0.1761259E+05)
number of electron 159.2494616 magnetization
augmentation part -7.4593427 magnetization
Broyden mixing:
rms(total) = 0.48569E+02 rms(broyden)= 0.48569E+02
rms(prec ) = 0.48726E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3813
2.2006 2.2006 1.5237 1.0263 1.0263 0.6017 0.6017 0.5607 0.5607 0.3886
0.3886 0.3412 0.3412 0.2893 0.2893 0.3273 0.3273 0.3449 0.3449 0.1935
0.1935 0.2401 0.2401 0.2115 0.2115 0.0916 0.0720 0.0671 0.0671 0.2163
0.1882 0.0997 0.0997 0.1260 0.1061 0.1061 0.0516 0.0516 0.0660 0.0125
0.0001 0.0001 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 540.70710057
-Hartree energ DENC = -6378.72595481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 91.79151535
PAW double counting = 3234387.13913414 -3233958.20677319
entropy T*S EENTRO = 0.00607438
eigenvalues EBANDS = -97161.92890015
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95451.58387995 eV
energy without entropy = -95451.58995433 energy(sigma->0) = -95451.58590475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 69) ---------------------------------------
eigenvalue-minimisations : 1300
total energy-change (2. order) :-0.6308612E+05 (-0.4955249E+05)
number of electron 159.9529138 magnetization
augmentation part -7.2763665 magnetization
Broyden mixing:
rms(total) = 0.41604E+02 rms(broyden)= 0.41604E+02
rms(prec ) = 0.41767E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3740
2.1966 2.1966 1.5200 1.0251 1.0251 0.6019 0.6019 0.5565 0.5565 0.3820
0.3820 0.3275 0.3275 0.3418 0.3418 0.3268 0.3268 0.3442 0.3442 0.1990
0.1990 0.2336 0.2336 0.1084 0.1903 0.1903 0.2119 0.1925 0.0743 0.0743
0.0934 0.0934 0.1061 0.1061 0.0569 0.1218 0.0953 0.0621 0.0521 0.0153
0.0153 0.0038 0.0001 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 540.70710057
-Hartree energ DENC = -6372.18641055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.60933664
PAW double counting = 3242497.79708670 -3242066.06090198
entropy T*S EENTRO = -0.00115009
eigenvalues EBANDS = -160260.19987252
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -158537.70088745 eV
energy without entropy = -158537.69973736 energy(sigma->0) = -158537.70050409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 70) ---------------------------------------
eigenvalue-minimisations : 1368
total energy-change (2. order) :-0.7229598E+05 (-0.1757956E+06)
number of electron 161.9737504 magnetization
augmentation part -7.2194589 magnetization
Broyden mixing:
rms(total) = 0.38414E+02 rms(broyden)= 0.38414E+02
rms(prec ) = 0.38591E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3669
2.2257 1.7784 1.2550 1.1246 1.1246 0.7625 0.5086 0.5086 0.4206 0.4206
0.3167 0.3167 0.2238 0.2238 0.3662 0.2820 0.2820 0.2099 0.2099 0.2128
0.2128 0.2211 0.2211 0.1294 0.1294 0.1973 0.1238 0.1238 0.0553 0.0553
0.0516 0.0516 0.1043 0.1043 0.0725 0.0258 0.0108 0.0108 0.0000 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 540.70710057
-Hartree energ DENC = -6360.53591471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.79829700
PAW double counting = 3221769.66190237 -3221339.07091792
entropy T*S EENTRO = 0.00607805
eigenvalues EBANDS = -232566.87987540
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -230833.67940628 eV
energy without entropy = -230833.68548433 energy(sigma->0) = -230833.68143229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 71) ---------------------------------------
eigenvalue-minimisations : 1372
total energy-change (2. order) : 0.1742963E+06 (-0.4993325E+05)
number of electron 158.6281601 magnetization
augmentation part -8.5771749 magnetization
Broyden mixing:
rms(total) = 0.44332E+02 rms(broyden)= 0.44332E+02
rms(prec ) = 0.44534E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3642
2.2185 1.7754 1.2181 1.1368 1.1368 0.7929 0.4879 0.4879 0.3957 0.3957
0.2468 0.2468 0.3664 0.3129 0.3129 0.2929 0.2929 0.2372 0.2372 0.2217
0.2217 0.2301 0.2301 0.2150 0.1896 0.1405 0.1405 0.0735 0.0923 0.0923
0.0531 0.0554 0.0554 0.1015 0.0823 0.0784 0.0337 0.0167 0.0167 0.0008
0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 540.70710057
-Hartree energ DENC = -6413.82139003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 101.34082415
PAW double counting = 3335605.50835817 -3335177.56380396
entropy T*S EENTRO = 0.01180516
eigenvalues EBANDS = -58221.21921491
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -56537.40239708 eV
energy without entropy = -56537.41420223 energy(sigma->0) = -56537.40633213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 72) ---------------------------------------
eigenvalue-minimisations : 1316
total energy-change (2. order) :-0.9078010E+05 (-0.1026946E+06)
number of electron 158.6266468 magnetization
augmentation part -8.7763068 magnetization
Broyden mixing:
rms(total) = 0.76541E+02 rms(broyden)= 0.76541E+02
rms(prec ) = 0.76668E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3621
2.1866 1.7678 1.3587 1.0959 1.0959 0.7929 0.4587 0.4587 0.2841 0.2841
0.3923 0.3923 0.3997 0.3160 0.3160 0.1740 0.2416 0.2416 0.2810 0.2810
0.2454 0.2454 0.2324 0.2324 0.2207 0.1979 0.0957 0.0957 0.0801 0.0801
0.0550 0.0459 0.1208 0.1208 0.0808 0.0808 0.0827 0.0623 0.0074 0.0074
0.0005 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 540.70710057
-Hartree energ DENC = -6364.50647920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.87500710
PAW double counting = 3378925.85589213 -3378439.78966712
entropy T*S EENTRO = -0.02768569
eigenvalues EBANDS = -149102.24890978
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -147317.50081822 eV
energy without entropy = -147317.47313253 energy(sigma->0) = -147317.49158966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 73) ---------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) :-0.1815115E+06 (-0.2631696E+06)
number of electron 160.7997008 magnetization
augmentation part -8.6216406 magnetization
Broyden mixing:
rms(total) = 0.10160E+03 rms(broyden)= 0.10160E+03
rms(prec ) = 0.10167E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3559
2.1808 1.7758 1.3666 1.0710 1.0710 0.7915 0.4807 0.4807 0.4204 0.4204
0.2823 0.2823 0.3998 0.3073 0.3073 0.1737 0.3115 0.2164 0.2164 0.2420
0.2420 0.2311 0.2311 0.2282 0.2142 0.2142 0.1264 0.1264 0.1471 0.1471
0.0895 0.0895 0.0980 0.0748 0.0583 0.0583 0.0499 0.0499 0.0117 0.0117
0.0062 0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 540.70710057
-Hartree energ DENC = -6364.42058438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.81729158
PAW double counting = 3360888.03040326 -3360448.95617029
entropy T*S EENTRO = 0.02258142
eigenvalues EBANDS = -330566.83275002
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -328828.99820408 eV
energy without entropy = -328829.02078550 energy(sigma->0) = -328829.00573122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 74) ---------------------------------------
eigenvalue-minimisations : 1272
total energy-change (2. order) :-0.1630807E+06 (-0.3520779E+06)
number of electron 153.8692830 magnetization
augmentation part -7.4786363 magnetization
Broyden mixing:
rms(total) = 0.66840E+02 rms(broyden)= 0.66840E+02
rms(prec ) = 0.66895E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3513
2.1791 1.7686 1.3563 1.0750 1.0750 0.7998 0.4750 0.4750 0.4258 0.4258
0.2949 0.2949 0.3979 0.3226 0.3226 0.1708 0.3028 0.2423 0.2423 0.2692
0.2692 0.2355 0.2177 0.2177 0.2007 0.2007 0.1223 0.1223 0.1475 0.1475
0.0866 0.0866 0.0722 0.0722 0.0986 0.0790 0.0534 0.0488 0.0206 0.0174
0.0174 0.0009 0.0000 0.0057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 540.70710057
-Hartree energ DENC = -6375.16965036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 98.92005238
PAW double counting = 3353406.90594271 -3352967.62784035
entropy T*S EENTRO = -0.01893199
eigenvalues EBANDS = -493641.03191951
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -491909.68132279 eV
energy without entropy = -491909.66239080 energy(sigma->0) = -491909.67501212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 75) ---------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) : 0.3242026E+06 (-0.4341499E+05)
number of electron 151.7480939 magnetization
augmentation part -7.7200696 magnetization
Broyden mixing:
rms(total) = 0.92648E+02 rms(broyden)= 0.92648E+02
rms(prec ) = 0.92712E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3360
2.0989 1.6485 1.3581 1.3581 0.7939 0.6555 0.4626 0.3112 0.3112 0.2021
0.3214 0.3125 0.3125 0.2772 0.2772 0.2701 0.2701 0.2657 0.2297 0.2297
0.2084 0.1323 0.1323 0.1644 0.1303 0.1303 0.1161 0.0842 0.0842 0.0627
0.0627 0.0513 0.0513 0.0193 0.0146 0.0146 0.0110 0.0021 0.0012 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 540.70710057
-Hartree energ DENC = -6345.85362326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 85.59498287
PAW double counting = 3326923.32956271 -3326493.18402549
entropy T*S EENTRO = 0.00412148
eigenvalues EBANDS = -169445.31646358
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -167707.08442093 eV
energy without entropy = -167707.08854242 energy(sigma->0) = -167707.08579476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 76) ---------------------------------------
eigenvalue-minimisations : 1320
total energy-change (2. order) :-0.4427619E+06 (-0.3999061E+06)
number of electron 152.0505472 magnetization
augmentation part -7.1268836 magnetization
Broyden mixing:
rms(total) = 0.57060E+02 rms(broyden)= 0.57059E+02
rms(prec ) = 0.57145E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3348
2.1005 1.6808 1.3318 1.3318 0.7684 0.7684 0.5154 0.3157 0.3157 0.2685
0.2685 0.3094 0.3094 0.3166 0.3166 0.1645 0.2604 0.2604 0.2518 0.2518
0.2110 0.1970 0.1325 0.1325 0.1293 0.1293 0.1251 0.0988 0.0988 0.0524
0.0524 0.0645 0.0645 0.0295 0.0362 0.0362 0.0133 0.0133 0.0000 0.0015
0.0015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 540.70710057
-Hartree energ DENC = -6273.32175960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 79.04099943
PAW double counting = 3499212.76560662 -3498782.27922550
entropy T*S EENTRO = -0.00131347
eigenvalues EBANDS = -612273.53323157
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -610468.98789974 eV
energy without entropy = -610468.98658627 energy(sigma->0) = -610468.98746191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 77) ---------------------------------------
eigenvalue-minimisations : 1344
total energy-change (2. order) :-0.6759054E+06 (-0.9781201E+06)
number of electron 158.9465868 magnetization
augmentation part -7.4029360 magnetization
Broyden mixing:
rms(total) = 0.51433E+02 rms(broyden)= 0.51432E+02
rms(prec ) = 0.51528E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3323
2.1137 1.6883 1.2855 1.2855 0.8241 0.7633 0.5194 0.2982 0.2982 0.3199
0.3199 0.3354 0.3354 0.3314 0.3314 0.2509 0.2509 0.2387 0.2387 0.1076
0.1076 0.1499 0.1499 0.1496 0.1496 0.1676 0.1676 0.1675 0.0958 0.0958
0.0929 0.0929 0.0496 0.0496 0.0439 0.0439 0.0146 0.0134 0.0134 0.0000
0.0026 0.0026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 540.70710057
-Hartree energ DENC = -6184.14766609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 74.22991745
PAW double counting = 3539138.32329072 -3538707.35393276
entropy T*S EENTRO = 0.00569336
eigenvalues EBANDS = -1288263.82602989
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1286374.42770287 eV
energy without entropy = -1286374.43339623 energy(sigma->0) = -1286374.42960066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 78) ---------------------------------------
eigenvalue-minimisations : 1264
total energy-change (2. order) : 0.7074819E+06 (-0.5306358E+06)
number of electron 153.4748006 magnetization
augmentation part -8.0844207 magnetization
Broyden mixing:
rms(total) = 0.53141E+02 rms(broyden)= 0.53141E+02
rms(prec ) = 0.53258E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3379
2.1036 1.7869 1.3657 1.0600 1.0600 0.8174 0.4699 0.4699 0.3998 0.3998
0.2891 0.2891 0.3335 0.3335 0.3197 0.2532 0.2532 0.1938 0.1938 0.2265
0.2265 0.1903 0.1903 0.1388 0.1388 0.0776 0.0776 0.1313 0.1046 0.0999
0.0999 0.0928 0.0928 0.0567 0.0512 0.0512 0.0356 0.0238 0.0126 0.0126
0.0046 0.0000 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 540.70710057
-Hartree energ DENC = -6150.88557004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 83.69024751
PAW double counting = 3594790.21383229 -3594358.98087256
entropy T*S EENTRO = -0.01185913
eigenvalues EBANDS = -580824.93425839
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -578892.56745598 eV
energy without entropy = -578892.55559685 energy(sigma->0) = -578892.56350294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 79) ---------------------------------------
eigenvalue-minimisations : 1192
total energy-change (2. order) :-0.4217540E+06 (-0.4722031E+06)
number of electron 154.0828516 magnetization
augmentation part -7.4652924 magnetization
Broyden mixing:
rms(total) = 0.51401E+02 rms(broyden)= 0.51400E+02
rms(prec ) = 0.51474E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3328
2.1000 1.7448 1.4130 1.0609 1.0609 0.8168 0.4237 0.4237 0.4423 0.4423
0.2895 0.2895 0.3856 0.3081 0.3081 0.2550 0.2550 0.1887 0.1887 0.2212
0.2212 0.1993 0.1993 0.1354 0.1354 0.0900 0.0900 0.0955 0.0955 0.1320
0.1320 0.0486 0.0847 0.0847 0.0518 0.0518 0.0743 0.0540 0.0177 0.0120
0.0120 0.0065 0.0000 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 540.70710057
-Hartree energ DENC = -6134.42376382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.96013223
PAW double counting = 3712709.97273114 -3712273.73683091
entropy T*S EENTRO = 0.04538419
eigenvalues EBANDS = -1002590.70767368
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1000646.54899652 eV
energy without entropy = -1000646.59438070 energy(sigma->0) = -1000646.56412458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 80) ---------------------------------------
eigenvalue-minimisations : 1368
total energy-change (2. order) : 0.2025538E+05 (-0.7335877E+06)
number of electron 164.6841998 magnetization
augmentation part -8.1168768 magnetization
Broyden mixing:
rms(total) = 0.66728E+02 rms(broyden)= 0.66727E+02
rms(prec ) = 0.66837E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3039
2.0208 1.6279 1.1547 0.8563 0.6436 0.6436 0.4384 0.4384 0.4121 0.3276
0.3276 0.3275 0.2265 0.2265 0.1669 0.1862 0.1862 0.1535 0.1535 0.1999
0.1999 0.1946 0.1376 0.1376 0.1164 0.1021 0.0834 0.0834 0.0675 0.0675
0.0616 0.0528 0.0528 0.0322 0.0322 0.0033 0.0033 0.0041 0.0041 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 540.70710057
-Hartree energ DENC = -6123.56589146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 74.45445870
PAW double counting = 3744237.33486577 -3743793.80849577
entropy T*S EENTRO = -0.00706240
eigenvalues EBANDS = -982353.91381514
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -980391.16491596 eV
energy without entropy = -980391.15785356 energy(sigma->0) = -980391.16256183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 81) ---------------------------------------
eigenvalue-minimisations : 1232
total energy-change (2. order) : 0.1326027E+05 (-0.6643108E+06)
number of electron 156.3231234 magnetization
augmentation part -8.8841688 magnetization
Broyden mixing:
rms(total) = 0.93112E+02 rms(broyden)= 0.93111E+02
rms(prec ) = 0.93195E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2996
2.0106 1.6417 1.1516 0.8656 0.6715 0.6715 0.4289 0.4289 0.3818 0.3818
0.3318 0.3318 0.2678 0.2678 0.1636 0.1973 0.1973 0.1384 0.1384 0.1988
0.1808 0.1808 0.1203 0.1203 0.1299 0.0865 0.0865 0.0888 0.0823 0.0823
0.0621 0.0621 0.0416 0.0249 0.0249 0.0136 0.0136 0.0120 0.0017 0.0017
0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 540.70710057
-Hartree energ DENC = -6073.57053321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 88.87741660
PAW double counting = 3664352.67914855 -3663917.91494240
entropy T*S EENTRO = -0.02018724
eigenvalues EBANDS = -969149.28967490
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -967130.89774828 eV
energy without entropy = -967130.87756104 energy(sigma->0) = -967130.89101920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 82) ---------------------------------------
eigenvalue-minimisations : 1232
total energy-change (2. order) : 0.1879385E+06 (-0.5573145E+06)
number of electron 158.4929111 magnetization
augmentation part -9.4211777 magnetization
Broyden mixing:
rms(total) = 0.79147E+02 rms(broyden)= 0.79146E+02
rms(prec ) = 0.79270E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2978
2.0514 1.6497 1.1557 0.8670 0.6577 0.6577 0.4222 0.4222 0.3827 0.3827
0.3407 0.3407 0.2703 0.2703 0.2223 0.2223 0.1559 0.2006 0.1853 0.1853
0.1289 0.1289 0.0863 0.0863 0.1101 0.1101 0.1196 0.1196 0.0512 0.0512
0.0746 0.0746 0.0763 0.0763 0.0579 0.0579 0.0395 0.0055 0.0055 0.0029
0.0029 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 540.70710057
-Hartree energ DENC = -6070.75618347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.57073015
PAW double counting = 3686494.20578434 -3686039.17409211
entropy T*S EENTRO = -0.00863652
eigenvalues EBANDS = -781218.60539513
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -779192.42676842 eV
energy without entropy = -779192.41813190 energy(sigma->0) = -779192.42388958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 83) ---------------------------------------
eigenvalue-minimisations : 1304
total energy-change (2. order) :-0.2728888E+06 (-0.7940466E+06)
number of electron 155.9582604 magnetization
augmentation part -7.5562985 magnetization
Broyden mixing:
rms(total) = 0.13019E+03 rms(broyden)= 0.13019E+03
rms(prec ) = 0.13024E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2907
2.0411 1.6426 1.1394 0.8378 0.6810 0.6810 0.4277 0.4277 0.3800 0.3800
0.3437 0.3437 0.2611 0.2611 0.2263 0.2263 0.1465 0.1430 0.1430 0.1936
0.1936 0.1905 0.1230 0.1230 0.0807 0.0807 0.1048 0.1048 0.0885 0.0885
0.0747 0.0747 0.0521 0.0521 0.0458 0.0332 0.0332 0.0128 0.0070 0.0070
0.0013 0.0004 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 540.70710057
-Hartree energ DENC = -6070.26532606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 77.38000145
PAW double counting = 3688122.79741969 -3687665.88143432
entropy T*S EENTRO = -0.01552631
eigenvalues EBANDS = -1054113.56556507
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1052081.20940627 eV
energy without entropy = -1052081.19387996 energy(sigma->0) = -1052081.20423084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 84) ---------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) :-0.1335983E+07 (-0.1599913E+07)
number of electron 157.8901769 magnetization
augmentation part -8.3729438 magnetization
Broyden mixing:
rms(total) = 0.13204E+03 rms(broyden)= 0.13203E+03
rms(prec ) = 0.13208E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2858
2.0406 1.6470 1.1317 0.7665 0.6508 0.6508 0.5085 0.5085 0.3787 0.3787
0.3420 0.3420 0.2260 0.2260 0.2395 0.2395 0.2091 0.2091 0.1591 0.1729
0.1226 0.1226 0.0995 0.0995 0.0925 0.0925 0.1160 0.1160 0.0689 0.0689
0.1006 0.1006 0.0854 0.0558 0.0558 0.0452 0.0452 0.0425 0.0057 0.0057
0.0026 0.0026 0.0006 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 540.70710057
-Hartree energ DENC = -6067.10782051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 72.83106369
PAW double counting = 3696978.37101633 -3696466.86707899
entropy T*S EENTRO = -0.03438215
eigenvalues EBANDS = -2390149.48280665
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2388063.94898394 eV
energy without entropy = -2388063.91460179 energy(sigma->0) = -2388063.93752323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 85) ---------------------------------------
eigenvalue-minimisations : 1320
total energy-change (2. order) :-0.6718168E+06 (-0.2599526E+07)
number of electron 161.9809864 magnetization
augmentation part -7.6276782 magnetization
Broyden mixing:
rms(total) = 0.15534E+03 rms(broyden)= 0.15534E+03
rms(prec ) = 0.15538E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2890
2.0537 1.4392 1.1742 0.7790 0.6319 0.6319 0.6577 0.4073 0.3436 0.3436
0.2898 0.2898 0.2568 0.2247 0.2247 0.1418 0.1830 0.1830 0.1614 0.1262
0.1262 0.0864 0.0922 0.0922 0.0746 0.0746 0.0877 0.0591 0.0591 0.0598
0.0452 0.0452 0.0316 0.0316 0.0214 0.0214 0.0049 0.0040 0.0005 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 540.70710057
-Hartree energ DENC = -6082.00023884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 77.14108741
PAW double counting = 3725142.45952451 -3724706.58159114
entropy T*S EENTRO = 0.01641736
eigenvalues EBANDS = -3061880.16381461
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3059880.78759098 eV
energy without entropy = -3059880.80400834 energy(sigma->0) = -3059880.79306343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 86) ---------------------------------------
eigenvalue-minimisations : 1376
total energy-change (2. order) : 0.1586723E+07 (-0.1309546E+07)
number of electron 162.7820617 magnetization
augmentation part -9.9746848 magnetization
Broyden mixing:
rms(total) = 0.17860E+03 rms(broyden)= 0.17860E+03
rms(prec ) = 0.17866E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2877
2.0505 1.4928 1.1743 0.7400 0.7400 0.6216 0.6216 0.3717 0.3717 0.3228
0.3228 0.3016 0.3016 0.2253 0.2253 0.1308 0.2030 0.2030 0.1133 0.1407
0.1407 0.1561 0.0816 0.0816 0.0913 0.0913 0.0726 0.0726 0.0572 0.0572
0.0383 0.0437 0.0437 0.0241 0.0228 0.0198 0.0198 0.0029 0.0029 0.0016
0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 540.70710057
-Hartree energ DENC = -6128.81729048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 80.36177500
PAW double counting = 3163768.33206000 -3163333.36952984
entropy T*S EENTRO = 0.00064462
eigenvalues EBANDS = -1475112.25713452
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1473157.40845089 eV
energy without entropy = -1473157.40909551 energy(sigma->0) = -1473157.40866576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 87) ---------------------------------------
eigenvalue-minimisations : 1224
total energy-change (2. order) : 0.4264153E+06 (-0.1018967E+07)
number of electron 157.7388040 magnetization
augmentation part -9.6125580 magnetization
Broyden mixing:
rms(total) = 0.31549E+03 rms(broyden)= 0.31549E+03
rms(prec ) = 0.31552E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2865
2.0337 1.5210 1.1268 0.7544 0.7544 0.6069 0.6069 0.3647 0.3647 0.3322
0.3322 0.3110 0.2754 0.2754 0.2330 0.2330 0.1276 0.1276 0.1778 0.1778
0.1277 0.1277 0.1403 0.1403 0.1019 0.1019 0.0654 0.0654 0.0602 0.0602
0.0644 0.0515 0.0515 0.0429 0.0271 0.0271 0.0217 0.0117 0.0045 0.0034
0.0002 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 540.70710057
-Hartree energ DENC = -6112.80549511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 80.22925773
PAW double counting = 3155560.88640875 -3155094.82632325
entropy T*S EENTRO = -0.02443879
eigenvalues EBANDS = -1048743.89944714
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1046742.09901347 eV
energy without entropy = -1046742.07457468 energy(sigma->0) = -1046742.09086720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 88) ---------------------------------------
eigenvalue-minimisations : 1368
total energy-change (2. order) :-0.4076019E+06 (-0.1109091E+07)
number of electron 162.3704800 magnetization
augmentation part -7.5093284 magnetization
Broyden mixing:
rms(total) = 0.21676E+03 rms(broyden)= 0.21676E+03
rms(prec ) = 0.21680E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2807
2.0223 1.5696 1.1314 0.7694 0.7694 0.5756 0.5756 0.3601 0.3601 0.3452
0.3452 0.2946 0.2824 0.2824 0.2255 0.2255 0.1613 0.1343 0.1658 0.1658
0.1446 0.1446 0.1066 0.1066 0.0978 0.0978 0.0721 0.0721 0.0709 0.0709
0.0463 0.0508 0.0508 0.0349 0.0302 0.0302 0.0482 0.0109 0.0109 0.0086
0.0023 0.0003 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 540.70710057
-Hartree energ DENC = -6153.19325667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 72.87292868
PAW double counting = 3108717.51335982 -3108282.35816235
entropy T*S EENTRO = -0.02645266
eigenvalues EBANDS = -1456267.17897762
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1454344.02953646 eV
energy without entropy = -1454344.00308380 energy(sigma->0) = -1454344.02071891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 89) ---------------------------------------
eigenvalue-minimisations : 1384
total energy-change (2. order) :-0.4934239E+07 (-0.6216612E+07)
number of electron 168.2181190 magnetization
augmentation part -9.5176732 magnetization
Broyden mixing:
rms(total) = 0.26663E+03 rms(broyden)= 0.26663E+03
rms(prec ) = 0.26667E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2792
2.0230 1.5916 1.1384 0.8073 0.7414 0.5840 0.5840 0.3655 0.3655 0.3910
0.3910 0.2884 0.2884 0.2166 0.2166 0.2365 0.1595 0.1591 0.1591 0.1259
0.1259 0.1539 0.1539 0.1130 0.1361 0.0887 0.0887 0.0958 0.0742 0.0507
0.0507 0.0550 0.0550 0.0386 0.0386 0.0317 0.0317 0.0286 0.0173 0.0173
0.0056 0.0018 0.0004 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 540.70710057
-Hartree energ DENC = -6154.91153150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 81.47867818
PAW double counting = 3108694.32534116 -3108259.39282561
entropy T*S EENTRO = 0.00126668
eigenvalues EBANDS = -6390512.43843734
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -6388582.59648410 eV
energy without entropy = -6388582.59775078 energy(sigma->0) = -6388582.59690632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 90) ---------------------------------------
eigenvalue-minimisations : 1384
total energy-change (2. order) : 0.5611213E+07 (-0.5265217E+06)
number of electron 164.8549464 magnetization
augmentation part -9.9660643 magnetization
Broyden mixing:
rms(total) = 0.26626E+03 rms(broyden)= 0.26626E+03
rms(prec ) = 0.26630E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2711
1.9276 1.3538 1.3538 0.7013 0.6115 0.5503 0.5503 0.3982 0.3982 0.2902
0.2902 0.2639 0.2639 0.1792 0.1105 0.1040 0.1040 0.1317 0.1317 0.1153
0.1153 0.1076 0.1076 0.1186 0.0458 0.0458 0.0481 0.0481 0.0639 0.0639
0.0453 0.0453 0.0512 0.0512 0.0283 0.0142 0.0088 0.0041 0.0000 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 540.70710057
-Hartree energ DENC = -6151.45282427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 92.94448290
PAW double counting = 3109017.52396443 -3108583.23486302
entropy T*S EENTRO = 0.01452682
eigenvalues EBANDS = -779313.70340331
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -777369.56709211 eV
energy without entropy = -777369.58161893 energy(sigma->0) = -777369.57193439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 91) ---------------------------------------
eigenvalue-minimisations : 1432
total energy-change (2. order) :-0.2002144E+07 (-0.1959422E+07)
number of electron 167.3422573 magnetization
augmentation part -9.5124864 magnetization
Broyden mixing:
rms(total) = 0.32145E+03 rms(broyden)= 0.32145E+03
rms(prec ) = 0.32149E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2665
1.9211 1.3558 1.3558 0.7439 0.6046 0.5289 0.5289 0.4108 0.4108 0.2919
0.2919 0.2609 0.2609 0.1143 0.1203 0.1203 0.1659 0.1333 0.1333 0.1109
0.1109 0.0749 0.0749 0.1203 0.1023 0.1023 0.0434 0.0376 0.0376 0.0633
0.0633 0.0514 0.0514 0.0376 0.0376 0.0190 0.0190 0.0123 0.0034 0.0004
0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 540.70710057
-Hartree energ DENC = -6166.46518306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 86.14785555
PAW double counting = 3144411.32640236 -3143975.71538525
entropy T*S EENTRO = -0.00824806
eigenvalues EBANDS = -2781436.77689561
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2779513.15042974 eV
energy without entropy = -2779513.14218168 energy(sigma->0) = -2779513.14768038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 92) ---------------------------------------
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| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| Error EDDDAV: Call to ZHEGV failed. Returncode = 10 2 16 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
-----------------------------------------------------------------------------