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 21:34:31
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 0.338 0.418 0.950- 41 1.53 17 2.00
2 0.555 0.060 0.555- 14 1.71 26 2.14 4 2.54 3 2.55 22 2.66
3 0.861 0.037 0.405- 26 1.43 13 2.10 21 2.33 2 2.55
4 0.459 0.037 0.119- 18 1.53 14 1.76 26 2.10 24 2.40 2 2.54 22 2.56 12 2.56
5 0.312 0.281 0.865- 34 1.47 27 1.58 32 2.01
6 0.826 0.605 0.821- 15 2.33
7 0.698 0.366 0.070- 31 1.73 23 2.04 8 2.13
8 0.972 0.377 0.103- 7 2.13
9 0.159 0.913 0.634- 16 0.34
10 0.415 0.835 0.144- 25 2.16
11 0.756 0.261 0.650- 23 2.33
12 0.253 0.113 0.010- 36 1.44 22 1.82 24 2.12 4 2.56
13 0.796 0.982 0.681- 3 2.10 14 2.41
14 0.529 0.023 0.816- 18 1.37 2 1.71 4 1.76 13 2.41 24 2.46
15 0.764 0.602 0.243- 6 2.33
16 0.156 0.900 0.612- 9 0.34
17 0.326 0.399 0.308- 1 2.00 31 2.01 44 2.05
18 0.518 0.985 0.996- 14 1.37 4 1.53 33 1.92 29 1.95
19 0.264 0.672 0.559-
20 0.815 0.898 0.366- 33 2.04
21 0.826 0.113 0.168- 26 1.94 3 2.33
22 0.390 0.130 0.272- 12 1.82 4 2.56 2 2.66
23 0.657 0.302 0.290- 39 1.62 31 1.68 7 2.04 11 2.33
24 0.212 0.038 0.845- 36 1.66 12 2.12 4 2.40 14 2.46
25 0.193 0.788 0.030- 10 2.16
26 0.717 0.045 0.242- 3 1.43 21 1.94 4 2.10 2 2.14
27 0.125 0.299 0.777- 5 1.58
28 0.840 0.503 0.126-
29 0.514 0.922 0.791- 18 1.95
30 0.523 0.201 0.780-
31 0.504 0.346 0.204- 39 0.50 23 1.68 7 1.73 17 2.01
32 0.150 0.275 0.156- 5 2.01
33 0.706 0.939 0.080- 18 1.92 20 2.04
34 0.348 0.230 0.988- 5 1.47
35 0.172 0.656 0.257-
36 0.275 0.098 0.755- 12 1.44 24 1.66
37 0.632 0.241 0.055-
38 0.281 0.725 0.069-
39 0.474 0.332 0.256- 31 0.50 23 1.62
40 0.369 0.264 0.550-
41 0.197 0.404 0.760- 1 1.53
42 0.892 0.526 0.853-
43 0.619 0.526 0.770-
44 0.544 0.443 0.237- 17 2.05
-----------------------------------------------------------------------------
| |
| 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)
0.337501440 0.418098320 0.949577350
0.554787250 0.060211140 0.555004310
0.861243830 0.036914400 0.404899710
0.459232250 0.036765240 0.119078690
0.312144200 0.281028840 0.865251360
0.825595260 0.604940230 0.821139030
0.697693160 0.366022380 0.070433160
0.972203540 0.376680830 0.103139470
0.158715870 0.912988570 0.633744880
0.415368730 0.834513120 0.143633140
0.756000960 0.260870960 0.649586550
0.253354710 0.112720950 0.009688870
0.795965790 0.982048380 0.680709730
0.528521480 0.023257940 0.815800420
0.764269560 0.601611110 0.242677750
0.155593440 0.900365070 0.612191320
0.326267480 0.399316860 0.308397270
0.518308780 0.985389450 0.995670130
0.264076770 0.672211750 0.558580060
0.814913450 0.898218980 0.365895410
0.825973950 0.112911090 0.168233680
0.390446220 0.129956030 0.272483570
0.657349740 0.301536660 0.290269590
0.212238390 0.037884810 0.845363970
0.192609520 0.788238840 0.030208780
0.716931720 0.045497960 0.241899620
0.124974650 0.299086370 0.777098830
0.840480090 0.502873930 0.126453020
0.514300150 0.921990000 0.791393120
0.523228670 0.201459190 0.779573610
0.504410050 0.345567830 0.204487560
0.149623030 0.275436940 0.155794940
0.706474750 0.938910090 0.079502390
0.347524060 0.230454300 0.988005600
0.172321390 0.655779300 0.256782170
0.275123980 0.097699720 0.754523250
0.631949230 0.241006110 0.054654220
0.280625580 0.724834210 0.068855600
0.473625620 0.332427870 0.256238850
0.369341880 0.263839690 0.549517540
0.197392350 0.403680810 0.760113490
0.891915120 0.526410050 0.853272960
0.618530850 0.525663870 0.770371740
0.544436470 0.443498540 0.236542870
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)
0.33750144 0.41809832 0.94957735
0.55478725 0.06021114 0.55500431
0.86124383 0.03691440 0.40489971
0.45923225 0.03676524 0.11907869
0.31214420 0.28102884 0.86525136
0.82559526 0.60494023 0.82113903
0.69769316 0.36602238 0.07043316
0.97220354 0.37668083 0.10313947
0.15871587 0.91298857 0.63374488
0.41536873 0.83451312 0.14363314
0.75600096 0.26087096 0.64958655
0.25335471 0.11272095 0.00968887
0.79596579 0.98204838 0.68070973
0.52852148 0.02325794 0.81580042
0.76426956 0.60161111 0.24267775
0.15559344 0.90036507 0.61219132
0.32626748 0.39931686 0.30839727
0.51830878 0.98538945 0.99567013
0.26407677 0.67221175 0.55858006
0.81491345 0.89821898 0.36589541
0.82597395 0.11291109 0.16823368
0.39044622 0.12995603 0.27248357
0.65734974 0.30153666 0.29026959
0.21223839 0.03788481 0.84536397
0.19260952 0.78823884 0.03020878
0.71693172 0.04549796 0.24189962
0.12497465 0.29908637 0.77709883
0.84048009 0.50287393 0.12645302
0.51430015 0.92199000 0.79139312
0.52322867 0.20145919 0.77957361
0.50441005 0.34556783 0.20448756
0.14962303 0.27543694 0.15579494
0.70647475 0.93891009 0.07950239
0.34752406 0.23045430 0.98800560
0.17232139 0.65577930 0.25678217
0.27512398 0.09769972 0.75452325
0.63194923 0.24100611 0.05465422
0.28062558 0.72483421 0.06885560
0.47362562 0.33242787 0.25623885
0.36934188 0.26383969 0.54951754
0.19739235 0.40368081 0.76011349
0.89191512 0.52641005 0.85327296
0.61853085 0.52566387 0.77037174
0.54443647 0.44349854 0.23654287
position of ions in cartesian coordinates (Angst):
2.58630728 10.58884167 5.14540832
4.25139018 1.52491937 3.00736300
6.59979759 0.93490148 2.19400172
3.51914265 0.93112382 0.64524336
2.39199222 7.11739261 4.68847698
6.32661904 15.32083725 4.44944858
5.34649245 9.26995600 0.38165123
7.45009295 9.53989404 0.55887463
1.21625558 23.12253112 3.43402902
3.18301211 21.13504618 0.77829484
5.79331096 6.60687011 3.51986917
1.94148248 2.85479332 0.05250040
6.09956545 24.87155368 3.68851416
4.05011295 0.58903524 4.42052063
5.85667407 15.23652329 1.31498094
1.19232809 22.80282584 3.31723825
2.50022033 10.11317866 1.67109070
3.97185201 24.95617029 5.39516804
2.02364670 17.02456922 3.02673867
6.24476326 22.74847353 1.98265185
6.32952098 2.85960885 0.91159607
2.99202843 3.29129241 1.47648765
5.03733679 7.63677776 1.57286351
1.62640401 0.95947828 4.58071457
1.47598601 19.96309451 0.16369020
5.49391946 1.15229043 1.31076454
0.95769324 7.57472122 4.21081103
6.44068298 12.73588573 0.68520213
3.94113348 23.35050314 4.28826650
4.00955362 5.10219574 4.22422095
3.86534465 8.75191998 1.10804243
1.14657624 6.97577103 0.84419514
5.41378666 23.77902472 0.43079404
2.66311162 5.83653169 5.35363678
1.32051604 16.60839771 1.39140757
2.10830257 2.47436265 4.08848232
4.84269014 6.10376894 0.29615100
2.15046188 18.35729617 0.37310302
3.62944049 8.41913472 1.38846352
2.83030376 6.68205676 2.97763223
1.51263732 10.22370093 4.11877376
6.83483476 13.33196621 4.62357046
4.73986376 13.31306830 4.17435942
4.17207111 11.23213272 1.28173829
--------------------------------------------------------------------------------------------------------
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 107433. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4317. 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 1441
Maximum index for augmentation-charges 1109 (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 : 880
total energy-change (2. order) : 0.1450303E+04 (-0.5785664E+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 = 3322.16727950
-Hartree energ DENC = -9215.46630215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 46.24059994
PAW double counting = 5642.42690935 -5222.73511433
entropy T*S EENTRO = 0.00716498
eigenvalues EBANDS = -149.97116336
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1450.30329771 eV
energy without entropy = 1450.29613272 energy(sigma->0) = 1450.30090938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.9619446E+03 (-0.9125392E+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 = 3322.16727950
-Hartree energ DENC = -9215.46630215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 46.24059994
PAW double counting = 5642.42690935 -5222.73511433
entropy T*S EENTRO = -0.00651632
eigenvalues EBANDS = -1111.90205768
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 488.35872209 eV
energy without entropy = 488.36523841 energy(sigma->0) = 488.36089419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1256
total energy-change (2. order) :-0.1774809E+03 (-0.1687150E+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 = 3322.16727950
-Hartree energ DENC = -9215.46630215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 46.24059994
PAW double counting = 5642.42690935 -5222.73511433
entropy T*S EENTRO = -0.03850561
eigenvalues EBANDS = -1289.35092475
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 310.87786573 eV
energy without entropy = 310.91637134 energy(sigma->0) = 310.89070093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1256
total energy-change (2. order) :-0.1388518E+02 (-0.1329726E+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 = 3322.16727950
-Hartree energ DENC = -9215.46630215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 46.24059994
PAW double counting = 5642.42690935 -5222.73511433
entropy T*S EENTRO = -0.02686596
eigenvalues EBANDS = -1303.24774602
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 296.99268411 eV
energy without entropy = 297.01955007 energy(sigma->0) = 297.00163943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1256
total energy-change (2. order) :-0.4704668E+00 (-0.4648458E+00)
number of electron 167.9999868 magnetization
augmentation part 1.7876368 magnetization
Broyden mixing:
rms(total) = 0.11720E+03 rms(broyden)= 0.11720E+03
rms(prec ) = 0.11725E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 3322.16727950
-Hartree energ DENC = -9215.46630215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 46.24059994
PAW double counting = 5642.42690935 -5222.73511433
entropy T*S EENTRO = -0.02297120
eigenvalues EBANDS = -1303.72210761
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 296.52221728 eV
energy without entropy = 296.54518848 energy(sigma->0) = 296.52987434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) :-0.1602960E+03 (-0.2830532E+03)
number of electron 167.9999914 magnetization
augmentation part -0.8128912 magnetization
Broyden mixing:
rms(total) = 0.45521E+02 rms(broyden)= 0.45520E+02
rms(prec ) = 0.46586E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7211
0.7211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 3322.16727950
-Hartree energ DENC = -9692.25435879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 64.05496666
PAW double counting = 1514595.75670859 -1514181.72291877
entropy T*S EENTRO = 0.02391604
eigenvalues EBANDS = -999.43333461
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 136.22618239 eV
energy without entropy = 136.20226635 energy(sigma->0) = 136.21821038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1660
total energy-change (2. order) :-0.6620515E+03 (-0.1269077E+04)
number of electron 167.9999944 magnetization
augmentation part -3.6565649 magnetization
Broyden mixing:
rms(total) = 0.25336E+02 rms(broyden)= 0.25335E+02
rms(prec ) = 0.32815E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4281
0.7405 0.1156
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 3322.16727950
-Hartree energ DENC = -9326.50022739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 58.90437472
PAW double counting = 802824.04115953 -802409.24952890
entropy T*S EENTRO = 0.00087696
eigenvalues EBANDS = -2022.82318153
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -525.82532334 eV
energy without entropy = -525.82620029 energy(sigma->0) = -525.82561565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1356
total energy-change (2. order) : 0.9257604E+03 (-0.3463480E+03)
number of electron 167.9999887 magnetization
augmentation part -0.4616720 magnetization
Broyden mixing:
rms(total) = 0.30556E+02 rms(broyden)= 0.30555E+02
rms(prec ) = 0.31287E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3122
0.7445 0.0960 0.0960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 3322.16727950
-Hartree energ DENC = -9248.65231951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 51.54403375
PAW double counting = 855047.46505463 -854631.18479113
entropy T*S EENTRO = 0.01077284
eigenvalues EBANDS = -1169.04887923
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 399.93507462 eV
energy without entropy = 399.92430178 energy(sigma->0) = 399.93148368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1248
total energy-change (2. order) :-0.8302045E+02 (-0.8231732E+02)
number of electron 167.9999864 magnetization
augmentation part 0.8270233 magnetization
Broyden mixing:
rms(total) = 0.31903E+02 rms(broyden)= 0.31903E+02
rms(prec ) = 0.32265E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2815
0.7444 0.1722 0.1047 0.1047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 3322.16727950
-Hartree energ DENC = -9258.55734646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 51.68191632
PAW double counting = 861323.92137905 -860907.67864838
entropy T*S EENTRO = -0.01248078
eigenvalues EBANDS = -1242.24139519
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 316.91462783 eV
energy without entropy = 316.92710860 energy(sigma->0) = 316.91878809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1168
total energy-change (2. order) :-0.1745969E+02 (-0.4704917E+01)
number of electron 167.9999866 magnetization
augmentation part 0.4430191 magnetization
Broyden mixing:
rms(total) = 0.33319E+02 rms(broyden)= 0.33319E+02
rms(prec ) = 0.33772E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2462
0.7447 0.1208 0.1208 0.1225 0.1225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 3322.16727950
-Hartree energ DENC = -9285.72096576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.50911726
PAW double counting = 849471.96245313 -849056.39133321
entropy T*S EENTRO = 0.01776866
eigenvalues EBANDS = -1233.72331028
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 299.45493306 eV
energy without entropy = 299.43716440 energy(sigma->0) = 299.44901017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.1849132E+01 (-0.5570606E+00)
number of electron 167.9999867 magnetization
augmentation part 0.3605614 magnetization
Broyden mixing:
rms(total) = 0.34075E+02 rms(broyden)= 0.34075E+02
rms(prec ) = 0.34501E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3105
0.7465 0.2195 0.2195 0.2554 0.2554 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 3322.16727950
-Hartree energ DENC = -9284.64792900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.70495721
PAW double counting = 848817.78875946 -848402.29227482
entropy T*S EENTRO = -0.00714484
eigenvalues EBANDS = -1236.74177054
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 297.60580073 eV
energy without entropy = 297.61294557 energy(sigma->0) = 297.60818235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1360
total energy-change (2. order) : 0.2645201E+01 (-0.9519613E+01)
number of electron 167.9999869 magnetization
augmentation part 1.0768102 magnetization
Broyden mixing:
rms(total) = 0.15829E+02 rms(broyden)= 0.15829E+02
rms(prec ) = 0.16279E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2943
0.7277 0.2984 0.2984 0.1815 0.2133 0.2133 0.1273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 3322.16727950
-Hartree energ DENC = -9292.62314111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 54.26914967
PAW double counting = 863762.09149851 -863346.30465909
entropy T*S EENTRO = 0.04383830
eigenvalues EBANDS = -1227.02688783
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 300.25100172 eV
energy without entropy = 300.20716342 energy(sigma->0) = 300.23638895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1208
total energy-change (2. order) : 0.1306965E+02 (-0.2442489E+01)
number of electron 167.9999869 magnetization
augmentation part 0.5299245 magnetization
Broyden mixing:
rms(total) = 0.13575E+02 rms(broyden)= 0.13575E+02
rms(prec ) = 0.13968E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3391
0.6916 0.4437 0.4437 0.1950 0.2535 0.2535 0.2159 0.2159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 3322.16727950
-Hartree energ DENC = -9337.33898745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 55.17679532
PAW double counting = 819252.75409504 -818837.09318904
entropy T*S EENTRO = -0.00587499
eigenvalues EBANDS = -1169.97339148
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 313.32065068 eV
energy without entropy = 313.32652567 energy(sigma->0) = 313.32260901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1272
total energy-change (2. order) : 0.7857412E+01 (-0.1580803E+01)
number of electron 167.9999871 magnetization
augmentation part 0.9430395 magnetization
Broyden mixing:
rms(total) = 0.17279E+02 rms(broyden)= 0.17279E+02
rms(prec ) = 0.17625E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4348
0.8787 0.8787 0.6539 0.1988 0.3072 0.3072 0.2347 0.2347 0.2197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 3322.16727950
-Hartree energ DENC = -9328.79945466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 55.62964068
PAW double counting = 747418.94143309 -747003.28599273
entropy T*S EENTRO = 0.05113936
eigenvalues EBANDS = -1171.15990611
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 321.17806290 eV
energy without entropy = 321.12692355 energy(sigma->0) = 321.16101645
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1328
total energy-change (2. order) : 0.1933800E+02 (-0.1199085E+02)
number of electron 167.9999890 magnetization
augmentation part 0.5202065 magnetization
Broyden mixing:
rms(total) = 0.25595E+02 rms(broyden)= 0.25595E+02
rms(prec ) = 0.25867E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3907
0.8141 0.8141 0.6558 0.3098 0.3098 0.1982 0.2323 0.2323 0.2291 0.1118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 3322.16727950
-Hartree energ DENC = -9410.05303145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 57.11703147
PAW double counting = 437342.12551169 -436925.43864014
entropy T*S EENTRO = 0.03052019
eigenvalues EBANDS = -1073.06653553
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 340.51605949 eV
energy without entropy = 340.48553930 energy(sigma->0) = 340.50588609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) : 0.3023976E+00 (-0.2009499E+01)
number of electron 167.9999888 magnetization
augmentation part 0.4632629 magnetization
Broyden mixing:
rms(total) = 0.28645E+02 rms(broyden)= 0.28645E+02
rms(prec ) = 0.28879E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4433
1.0634 1.0634 0.6156 0.1991 0.3111 0.3111 0.3084 0.3084 0.2400 0.2400
0.2165
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 3322.16727950
-Hartree energ DENC = -9418.66205181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 57.56611746
PAW double counting = 463510.73596952 -463094.34593285
entropy T*S EENTRO = 0.01897609
eigenvalues EBANDS = -1064.29582455
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 340.81845712 eV
energy without entropy = 340.79948103 energy(sigma->0) = 340.81213176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1448
total energy-change (2. order) :-0.1151855E+02 (-0.2345301E+01)
number of electron 167.9999886 magnetization
augmentation part 0.4683812 magnetization
Broyden mixing:
rms(total) = 0.30926E+02 rms(broyden)= 0.30926E+02
rms(prec ) = 0.31184E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4880
1.2458 1.2458 0.5769 0.5250 0.5250 0.1992 0.3170 0.3170 0.2718 0.2181
0.2181 0.1970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 3322.16727950
-Hartree energ DENC = -9417.66270445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 56.07536262
PAW double counting = 345823.02182119 -345405.28362593
entropy T*S EENTRO = 0.00850453
eigenvalues EBANDS = -1076.66065773
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 329.29990350 eV
energy without entropy = 329.29139897 energy(sigma->0) = 329.29706866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) :-0.4426276E+02 (-0.5318117E+01)
number of electron 167.9999888 magnetization
augmentation part 0.6597103 magnetization
Broyden mixing:
rms(total) = 0.35460E+02 rms(broyden)= 0.35460E+02
rms(prec ) = 0.35979E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5393
2.0969 1.0083 0.6760 0.6760 0.1992 0.5173 0.3155 0.3155 0.2807 0.2807
0.2140 0.2140 0.2175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 3322.16727950
-Hartree energ DENC = -9325.54787060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.54787162
PAW double counting = 265027.27280430 -264607.77013672
entropy T*S EENTRO = -0.00199260
eigenvalues EBANDS = -1211.26473989
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 285.03713939 eV
energy without entropy = 285.03913199 energy(sigma->0) = 285.03780359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1064
total energy-change (2. order) :-0.5007407E+02 (-0.6834704E+01)
number of electron 167.9999873 magnetization
augmentation part 1.3535143 magnetization
Broyden mixing:
rms(total) = 0.35863E+02 rms(broyden)= 0.35863E+02
rms(prec ) = 0.36584E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5332
2.2396 0.9742 0.6805 0.6805 0.1992 0.3151 0.3151 0.3494 0.3494 0.3560
0.3560 0.2229 0.2229 0.2039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 3322.16727950
-Hartree energ DENC = -9267.14744700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 47.40476307
PAW double counting = 235518.40776999 -235097.45080484
entropy T*S EENTRO = -0.01960508
eigenvalues EBANDS = -1316.03280751
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 234.96307190 eV
energy without entropy = 234.98267698 energy(sigma->0) = 234.96960693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) :-0.2440170E+02 (-0.4998979E+01)
number of electron 167.9999878 magnetization
augmentation part 1.4531093 magnetization
Broyden mixing:
rms(total) = 0.40064E+02 rms(broyden)= 0.40064E+02
rms(prec ) = 0.40777E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5149
2.3017 0.9420 0.7151 0.7151 0.1992 0.3149 0.3149 0.4085 0.4085 0.3331
0.3331 0.2212 0.2212 0.2034 0.0916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 3322.16727950
-Hartree energ DENC = -9206.66022145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 45.96270453
PAW double counting = 228775.93446550 -228354.64175023
entropy T*S EENTRO = -0.01248766
eigenvalues EBANDS = -1399.82254395
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 210.56137001 eV
energy without entropy = 210.57385767 energy(sigma->0) = 210.56553257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) :-0.1262272E+02 (-0.5662736E+00)
number of electron 167.9999872 magnetization
augmentation part 1.7254884 magnetization
Broyden mixing:
rms(total) = 0.40410E+02 rms(broyden)= 0.40410E+02
rms(prec ) = 0.41127E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4837
2.3024 0.9418 0.7155 0.7155 0.1992 0.3149 0.3149 0.4095 0.4095 0.3326
0.3326 0.2211 0.2211 0.2035 0.0959 0.0088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 3322.16727950
-Hartree energ DENC = -9178.05927295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 44.36804371
PAW double counting = 246003.52472807 -245582.13266246
entropy T*S EENTRO = -0.00469254
eigenvalues EBANDS = -1439.55869841
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 197.93864868 eV
energy without entropy = 197.94334122 energy(sigma->0) = 197.94021286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1120
total energy-change (2. order) :-0.3130966E+01 (-0.8236782E-01)
number of electron 167.9999873 magnetization
augmentation part 1.7402415 magnetization
Broyden mixing:
rms(total) = 0.40530E+02 rms(broyden)= 0.40530E+02
rms(prec ) = 0.41263E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5104
2.1755 0.9607 0.7658 0.7658 0.4968 0.1992 0.3151 0.3151 0.4505 0.4505
0.4059 0.3104 0.2090 0.2090 0.1962 0.2254 0.2254
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 3322.16727950
-Hartree energ DENC = -9174.36390595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 44.12610977
PAW double counting = 249459.84843622 -249038.43377594
entropy T*S EENTRO = -0.01656170
eigenvalues EBANDS = -1446.15382272
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 194.80768295 eV
energy without entropy = 194.82424465 energy(sigma->0) = 194.81320351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1128
total energy-change (2. order) : 0.1060350E+02 (-0.8788751E-01)
number of electron 167.9999872 magnetization
augmentation part 1.7430570 magnetization
Broyden mixing:
rms(total) = 0.39972E+02 rms(broyden)= 0.39972E+02
rms(prec ) = 0.40679E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4973
2.1848 0.9604 0.6241 0.7740 0.7740 0.1992 0.4485 0.4485 0.3152 0.3152
0.3958 0.3188 0.2271 0.2271 0.1995 0.2075 0.2075 0.1238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 3322.16727950
-Hartree energ DENC = -9188.06295895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 44.72344572
PAW double counting = 251236.04649449 -250814.78843864
entropy T*S EENTRO = -0.01137544
eigenvalues EBANDS = -1422.29718513
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 205.41118533 eV
energy without entropy = 205.42256077 energy(sigma->0) = 205.41497715
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) : 0.5757788E+01 (-0.4853851E-01)
number of electron 167.9999873 magnetization
augmentation part 1.6582122 magnetization
Broyden mixing:
rms(total) = 0.39785E+02 rms(broyden)= 0.39785E+02
rms(prec ) = 0.40489E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5572
2.2236 1.3596 0.8515 0.8515 0.9433 0.1992 0.3154 0.3154 0.4611 0.4611
0.3910 0.3910 0.4276 0.2157 0.2157 0.2737 0.2737 0.2296 0.1879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 3322.16727950
-Hartree energ DENC = -9202.01498451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 45.40153866
PAW double counting = 244233.73465169 -243812.54338199
entropy T*S EENTRO = -0.01119372
eigenvalues EBANDS = -1403.19886020
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 211.16897320 eV
energy without entropy = 211.18016692 energy(sigma->0) = 211.17270444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1108
total energy-change (2. order) : 0.9745833E+01 (-0.7854743E-01)
number of electron 167.9999873 magnetization
augmentation part 1.6261251 magnetization
Broyden mixing:
rms(total) = 0.39640E+02 rms(broyden)= 0.39640E+02
rms(prec ) = 0.40310E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6578
2.9794 1.9553 0.9338 0.9338 1.0469 0.6632 0.6632 0.1992 0.3153 0.3153
0.4915 0.4915 0.3713 0.3713 0.2939 0.2939 0.2166 0.2166 0.2185 0.1859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 3322.16727950
-Hartree energ DENC = -9218.91835148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 46.28047136
PAW double counting = 237969.64816755 -237548.55963453
entropy T*S EENTRO = -0.00615686
eigenvalues EBANDS = -1377.33089265
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 220.91480665 eV
energy without entropy = 220.92096351 energy(sigma->0) = 220.91685894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) : 0.8695640E+02 (-0.9992753E+01)
number of electron 167.9999895 magnetization
augmentation part 0.2146419 magnetization
Broyden mixing:
rms(total) = 0.37231E+02 rms(broyden)= 0.37231E+02
rms(prec ) = 0.37547E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6676
3.5932 2.0038 0.9295 0.9295 0.9958 0.6940 0.6940 0.1992 0.5034 0.5034
0.3153 0.3153 0.3452 0.3452 0.2996 0.2996 0.2167 0.2167 0.1863 0.2170
0.2170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 3322.16727950
-Hartree energ DENC = -9459.73778487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 58.65467194
PAW double counting = 171569.22423615 -171149.54975702
entropy T*S EENTRO = -0.04776882
eigenvalues EBANDS = -1060.47359433
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 307.87120633 eV
energy without entropy = 307.91897514 energy(sigma->0) = 307.88712926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) : 0.9043617E+01 (-0.6635815E+01)
number of electron 167.9999944 magnetization
augmentation part -1.4350738 magnetization
Broyden mixing:
rms(total) = 0.36991E+02 rms(broyden)= 0.36991E+02
rms(prec ) = 0.37203E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6388
3.6134 2.0035 0.9283 0.9283 0.9989 0.6926 0.6926 0.1992 0.5027 0.5027
0.3153 0.3153 0.3487 0.3487 0.2965 0.2965 0.2168 0.2168 0.2153 0.1854
0.1854 0.0499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 3322.16727950
-Hartree energ DENC = -9575.04459279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 64.99874074
PAW double counting = 153446.73840170 -153027.66444272
entropy T*S EENTRO = -0.01098818
eigenvalues EBANDS = -941.90349896
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 316.91482307 eV
energy without entropy = 316.92581125 energy(sigma->0) = 316.91848580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) :-0.1118647E+01 (-0.8266340E+00)
number of electron 167.9999944 magnetization
augmentation part -1.5854556 magnetization
Broyden mixing:
rms(total) = 0.37021E+02 rms(broyden)= 0.37021E+02
rms(prec ) = 0.37234E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6093
3.4920 1.8243 1.0694 0.9225 0.9225 0.6810 0.6810 0.1992 0.5042 0.5042
0.3153 0.3153 0.3361 0.3361 0.3032 0.3032 0.2167 0.2167 0.2160 0.2160
0.1873 0.1485 0.1021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 3322.16727950
-Hartree energ DENC = -9573.61546089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 64.86692681
PAW double counting = 154076.21873661 -153657.15261394
entropy T*S EENTRO = -0.00537627
eigenvalues EBANDS = -944.31723903
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 315.79617656 eV
energy without entropy = 315.80155283 energy(sigma->0) = 315.79796865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1304
total energy-change (2. order) : 0.1264792E+01 (-0.4972830E+00)
number of electron 167.9999928 magnetization
augmentation part -0.9324608 magnetization
Broyden mixing:
rms(total) = 0.36301E+02 rms(broyden)= 0.36301E+02
rms(prec ) = 0.36525E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5964
3.5579 1.8036 1.0809 0.9194 0.9194 0.6807 0.6807 0.1992 0.4850 0.4850
0.3153 0.3153 0.3312 0.3312 0.2977 0.2977 0.2281 0.2281 0.2169 0.2169
0.2162 0.1854 0.1791 0.1441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 3322.16727950
-Hartree energ DENC = -9532.70036738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 62.50965346
PAW double counting = 172044.21211430 -171624.94310139
entropy T*S EENTRO = -0.02576331
eigenvalues EBANDS = -981.79277062
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 317.06096833 eV
energy without entropy = 317.08673164 energy(sigma->0) = 317.06955610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) :-0.7372308E+00 (-0.1707663E+00)
number of electron 167.9999936 magnetization
augmentation part -1.1261879 magnetization
Broyden mixing:
rms(total) = 0.35980E+02 rms(broyden)= 0.35980E+02
rms(prec ) = 0.36199E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6066
3.5231 1.7752 1.1314 0.9049 0.9049 0.7277 0.7277 0.1992 0.3555 0.3555
0.4949 0.4949 0.3153 0.3153 0.3777 0.3777 0.3210 0.3210 0.2860 0.2860
0.2165 0.2165 0.2186 0.1859 0.1323
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 3322.16727950
-Hartree energ DENC = -9543.59117624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 62.99608984
PAW double counting = 170971.95545669 -170552.65684138
entropy T*S EENTRO = -0.01353543
eigenvalues EBANDS = -972.16745924
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 316.32373750 eV
energy without entropy = 316.33727293 energy(sigma->0) = 316.32824931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) : 0.2734382E+01 (-0.1226647E+00)
number of electron 167.9999936 magnetization
augmentation part -1.1673771 magnetization
Broyden mixing:
rms(total) = 0.35853E+02 rms(broyden)= 0.35853E+02
rms(prec ) = 0.36044E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5972
3.0693 1.6926 1.2007 0.8578 0.8578 0.7644 0.7644 0.5721 0.5721 0.1992
0.3153 0.3153 0.4720 0.4720 0.4410 0.4410 0.3707 0.2165 0.2165 0.2976
0.2976 0.2919 0.2919 0.2194 0.1859 0.1320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 3322.16727950
-Hartree energ DENC = -9552.41992269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 63.74548941
PAW double counting = 163295.80204457 -162876.70431325
entropy T*S EENTRO = 0.00272221
eigenvalues EBANDS = -961.16910394
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 319.05811958 eV
energy without entropy = 319.05539737 energy(sigma->0) = 319.05721218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1424
total energy-change (2. order) :-0.1879559E-01 (-0.1019612E+01)
number of electron 167.9999904 magnetization
augmentation part -0.4238619 magnetization
Broyden mixing:
rms(total) = 0.35473E+02 rms(broyden)= 0.35473E+02
rms(prec ) = 0.35705E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6146
3.3507 1.4293 1.4293 0.8797 0.8797 0.6989 0.6989 0.8180 0.8180 0.1992
0.5284 0.5284 0.3153 0.3153 0.4377 0.4377 0.3949 0.3102 0.3102 0.2165
0.2165 0.2995 0.2995 0.1859 0.2185 0.2486 0.1305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 3322.16727950
-Hartree energ DENC = -9512.32263113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 61.91105189
PAW double counting = 166548.70441345 -166129.63316314
entropy T*S EENTRO = -0.00710614
eigenvalues EBANDS = -999.41444421
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 319.03932399 eV
energy without entropy = 319.04643013 energy(sigma->0) = 319.04169270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1256
total energy-change (2. order) : 0.4436553E+01 (-0.9732689E+00)
number of electron 167.9999920 magnetization
augmentation part -0.8553659 magnetization
Broyden mixing:
rms(total) = 0.34726E+02 rms(broyden)= 0.34725E+02
rms(prec ) = 0.34933E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5928
3.3486 1.4287 1.4287 0.8795 0.8795 0.6958 0.6958 0.8178 0.8178 0.1992
0.5288 0.5288 0.3153 0.3153 0.4375 0.4375 0.3966 0.3099 0.3099 0.2995
0.2995 0.2165 0.2165 0.2483 0.2185 0.1859 0.0122 0.1305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 3322.16727950
-Hartree energ DENC = -9563.88055521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 65.73473701
PAW double counting = 149996.46327617 -149578.14531568
entropy T*S EENTRO = -0.02498285
eigenvalues EBANDS = -946.47248545
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 323.47587726 eV
energy without entropy = 323.50086010 energy(sigma->0) = 323.48420487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) :-0.2078678E+01 (-0.1902583E+00)
number of electron 167.9999921 magnetization
augmentation part -0.8318791 magnetization
Broyden mixing:
rms(total) = 0.33983E+02 rms(broyden)= 0.33983E+02
rms(prec ) = 0.34206E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6010
3.1708 1.4239 1.4239 0.9131 0.9131 0.6732 0.6760 0.6760 0.8159 0.8159
0.1992 0.5553 0.5553 0.3153 0.3153 0.4433 0.4433 0.3860 0.3178 0.3178
0.2165 0.2165 0.3279 0.2822 0.2822 0.1859 0.2185 0.2185 0.1307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 3322.16727950
-Hartree energ DENC = -9550.66298318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 64.58021515
PAW double counting = 157937.99752820 -157519.37151804
entropy T*S EENTRO = -0.02345835
eigenvalues EBANDS = -960.92378731
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 321.39719975 eV
energy without entropy = 321.42065810 energy(sigma->0) = 321.40501920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 1156
total energy-change (2. order) :-0.5170417E+01 (-0.5200729E+00)
number of electron 167.9999919 magnetization
augmentation part -0.6550949 magnetization
Broyden mixing:
rms(total) = 0.33790E+02 rms(broyden)= 0.33790E+02
rms(prec ) = 0.34058E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5835
3.1594 1.4240 1.4240 0.9156 0.9156 0.7011 0.6854 0.6854 0.8165 0.8165
0.1992 0.5555 0.5555 0.3153 0.3153 0.4431 0.4431 0.3867 0.3179 0.3179
0.3228 0.2165 0.2165 0.2810 0.2810 0.1859 0.2168 0.2168 0.0428 0.1307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 3322.16727950
-Hartree energ DENC = -9524.88907713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 62.46601015
PAW double counting = 168208.07957020 -167788.85618094
entropy T*S EENTRO = -0.03627808
eigenvalues EBANDS = -990.33846494
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 316.22678252 eV
energy without entropy = 316.26306060 energy(sigma->0) = 316.23887522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) : 0.4585820E+00 (-0.9946820E-01)
number of electron 167.9999920 magnetization
augmentation part -0.6353140 magnetization
Broyden mixing:
rms(total) = 0.34009E+02 rms(broyden)= 0.34009E+02
rms(prec ) = 0.34272E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5931
3.1274 1.4162 1.4162 0.8752 0.9211 0.9211 0.7450 0.7450 0.8248 0.8248
0.1992 0.5450 0.5450 0.3153 0.3153 0.3366 0.3366 0.4369 0.4369 0.3850
0.3335 0.3120 0.3120 0.2165 0.2165 0.2841 0.2841 0.1859 0.2209 0.2209
0.1307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 3322.16727950
-Hartree energ DENC = -9527.41198781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 62.65791089
PAW double counting = 167919.55874615 -167500.38361007
entropy T*S EENTRO = -0.03448371
eigenvalues EBANDS = -987.50241424
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 316.68536448 eV
energy without entropy = 316.71984819 energy(sigma->0) = 316.69685905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 1464
total energy-change (2. order) : 0.1885066E+00 (-0.1192833E-01)
number of electron 167.9999921 magnetization
augmentation part -0.6175764 magnetization
Broyden mixing:
rms(total) = 0.33984E+02 rms(broyden)= 0.33984E+02
rms(prec ) = 0.34239E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6228
2.9345 1.3638 1.4251 1.4251 0.9800 0.9800 0.8454 0.8454 0.8377 0.8377
0.6040 0.6040 0.1992 0.5283 0.5283 0.3153 0.3153 0.4492 0.4492 0.4292
0.3421 0.3421 0.2165 0.2165 0.2914 0.2914 0.2854 0.2854 0.1859 0.2188
0.2279 0.1307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 3322.16727950
-Hartree energ DENC = -9524.42530368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 62.43360584
PAW double counting = 171389.67857134 -170970.44937711
entropy T*S EENTRO = -0.02743450
eigenvalues EBANDS = -990.13739410
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 316.87387106 eV
energy without entropy = 316.90130556 energy(sigma->0) = 316.88301589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 1328
total energy-change (2. order) :-0.2852295E+01 (-0.8576221E-01)
number of electron 167.9999929 magnetization
augmentation part -0.8568456 magnetization
Broyden mixing:
rms(total) = 0.34242E+02 rms(broyden)= 0.34242E+02
rms(prec ) = 0.34510E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6623
2.4911 2.4911 1.4189 1.4189 1.1199 1.1199 0.9102 0.9102 0.8915 0.8915
0.7067 0.7067 0.1992 0.5660 0.5660 0.3153 0.3153 0.4652 0.4652 0.3949
0.3949 0.3713 0.3713 0.2165 0.2165 0.2956 0.2956 0.2834 0.2834 0.1859
0.2189 0.2264 0.1307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 3322.16727950
-Hartree energ DENC = -9535.81217458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 62.87780227
PAW double counting = 162794.10127340 -162374.72702686
entropy T*S EENTRO = -0.03097418
eigenvalues EBANDS = -982.18852694
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 314.02157638 eV
energy without entropy = 314.05255056 energy(sigma->0) = 314.03190111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 1224
total energy-change (2. order) :-0.1847980E+02 (-0.1923555E+01)
number of electron 167.9999931 magnetization
augmentation part -0.5686921 magnetization
Broyden mixing:
rms(total) = 0.35097E+02 rms(broyden)= 0.35097E+02
rms(prec ) = 0.35421E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6397
2.3814 2.3814 1.4233 1.4233 1.1006 1.1006 0.9025 0.9025 0.8868 0.8868
0.7012 0.7012 0.1992 0.5652 0.5652 0.3153 0.3153 0.4692 0.4692 0.3955
0.3955 0.3746 0.3746 0.2165 0.2165 0.2957 0.2957 0.2835 0.2835 0.1859
0.2189 0.2265 0.1666 0.1307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 3322.16727950
-Hartree energ DENC = -9483.04409971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 58.88353411
PAW double counting = 162087.75177197 -161667.41015816
entropy T*S EENTRO = -0.00412312
eigenvalues EBANDS = -1050.43635205
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 295.54177629 eV
energy without entropy = 295.54589942 energy(sigma->0) = 295.54315067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.1945063E+01 (-0.5396226E+00)
number of electron 167.9999932 magnetization
augmentation part -0.4753533 magnetization
Broyden mixing:
rms(total) = 0.35893E+02 rms(broyden)= 0.35893E+02
rms(prec ) = 0.36215E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6281
2.3426 2.3426 1.4270 1.4270 1.1040 1.1040 0.8988 0.8988 0.8970 0.8970
0.6994 0.6994 0.1992 0.5645 0.5645 0.3552 0.3153 0.3153 0.4723 0.4723
0.3843 0.3843 0.3871 0.3871 0.2165 0.2165 0.2962 0.2962 0.2828 0.2828
0.1859 0.2189 0.2262 0.1307 0.0910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 3322.16727950
-Hartree energ DENC = -9479.46965011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 58.62706880
PAW double counting = 162555.28180115 -162134.88625467
entropy T*S EENTRO = 0.00029379
eigenvalues EBANDS = -1055.75774875
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 293.59671347 eV
energy without entropy = 293.59641968 energy(sigma->0) = 293.59661554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) : 0.3762758E+01 (-0.6736127E-01)
number of electron 167.9999934 magnetization
augmentation part -0.5655789 magnetization
Broyden mixing:
rms(total) = 0.35983E+02 rms(broyden)= 0.35983E+02
rms(prec ) = 0.36285E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6343
2.4162 2.4162 1.4249 1.4249 1.1426 1.1426 0.9114 0.9114 0.8944 0.8944
0.7186 0.7186 0.4965 0.1992 0.5522 0.5522 0.3153 0.3153 0.4521 0.4521
0.4115 0.3738 0.3738 0.3747 0.2939 0.2939 0.2165 0.2165 0.2965 0.2965
0.2871 0.2871 0.1859 0.2189 0.2273 0.1307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 3322.16727950
-Hartree energ DENC = -9491.60597491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 59.53747135
PAW double counting = 158539.63377483 -158119.38703295
entropy T*S EENTRO = -0.02047090
eigenvalues EBANDS = -1040.59949925
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 297.35947143 eV
energy without entropy = 297.37994234 energy(sigma->0) = 297.36629507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.2405947E+01 (-0.3588731E-01)
number of electron 167.9999933 magnetization
augmentation part -0.5190960 magnetization
Broyden mixing:
rms(total) = 0.36031E+02 rms(broyden)= 0.36031E+02
rms(prec ) = 0.36345E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6633
2.4337 2.4337 1.4250 1.4250 1.2368 1.2368 0.9344 0.9344 0.8292 0.9196
0.9196 0.7886 0.7886 0.1992 0.6007 0.6007 0.3153 0.3153 0.5411 0.5411
0.5008 0.5008 0.4210 0.4210 0.3578 0.3578 0.2165 0.2165 0.2938 0.2938
0.2765 0.2765 0.1859 0.2189 0.2276 0.2276 0.1307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 3322.16727950
-Hartree energ DENC = -9484.55107351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 59.09305433
PAW double counting = 159207.52900073 -158787.18130596
entropy T*S EENTRO = -0.00551747
eigenvalues EBANDS = -1049.73183715
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 294.95352425 eV
energy without entropy = 294.95904171 energy(sigma->0) = 294.95536340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 1232
total energy-change (2. order) :-0.2188679E+01 (-0.4815927E+00)
number of electron 167.9999947 magnetization
augmentation part -0.8469624 magnetization
Broyden mixing:
rms(total) = 0.36370E+02 rms(broyden)= 0.36370E+02
rms(prec ) = 0.36651E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6474
2.4203 2.4203 1.4256 1.4256 1.2407 1.2407 0.9358 0.9358 0.8551 0.9203
0.9203 0.7914 0.7914 0.1992 0.6035 0.6035 0.3153 0.3153 0.5414 0.5414
0.5012 0.5012 0.4206 0.4206 0.3585 0.3585 0.2165 0.2165 0.2939 0.2939
0.2768 0.2768 0.1859 0.2189 0.2266 0.2266 0.0348 0.1307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 3322.16727950
-Hartree energ DENC = -9507.11993940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 60.79943273
PAW double counting = 157884.87324153 -157464.37175382
entropy T*S EENTRO = 0.00865956
eigenvalues EBANDS = -1031.22599849
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 292.76484537 eV
energy without entropy = 292.75618582 energy(sigma->0) = 292.76195885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) : 0.1209779E+01 (-0.9501969E-01)
number of electron 167.9999950 magnetization
augmentation part -0.9766591 magnetization
Broyden mixing:
rms(total) = 0.36527E+02 rms(broyden)= 0.36527E+02
rms(prec ) = 0.36798E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6431
2.4639 2.4639 1.4305 1.4305 1.2417 1.2417 0.9326 0.9326 0.7896 0.9308
0.9308 0.7951 0.7951 0.6107 0.6107 0.1992 0.3153 0.3153 0.5409 0.5409
0.4994 0.4994 0.2307 0.4169 0.4169 0.3616 0.3616 0.2948 0.2948 0.2165
0.2165 0.2797 0.2797 0.1859 0.2189 0.2262 0.2191 0.2191 0.1307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 3322.16727950
-Hartree energ DENC = -9516.22214277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 61.45087882
PAW double counting = 157539.60698081 -157119.13771684
entropy T*S EENTRO = 0.01211620
eigenvalues EBANDS = -1021.53669529
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 293.97462419 eV
energy without entropy = 293.96250800 energy(sigma->0) = 293.97058546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 1248
total energy-change (2. order) :-0.7658410E+00 (-0.9255924E-02)
number of electron 167.9999952 magnetization
augmentation part -1.0194538 magnetization
Broyden mixing:
rms(total) = 0.36595E+02 rms(broyden)= 0.36595E+02
rms(prec ) = 0.36867E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6619
3.3424 1.3711 1.3711 1.2956 1.2956 1.4310 1.4310 0.9581 0.9581 0.9150
0.9150 0.8016 0.8016 0.1992 0.6245 0.6245 0.4572 0.4572 0.3153 0.3153
0.5551 0.5551 0.4932 0.4932 0.4054 0.4054 0.4186 0.3489 0.3489 0.2165
0.2165 0.2936 0.2936 0.1859 0.2660 0.2660 0.2189 0.2491 0.2344 0.1307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 3322.16727950
-Hartree energ DENC = -9517.37235774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 61.49066253
PAW double counting = 156910.48445931 -156489.99851823
entropy T*S EENTRO = 0.01072727
eigenvalues EBANDS = -1021.20739321
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 293.20878321 eV
energy without entropy = 293.19805593 energy(sigma->0) = 293.20520745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) : 0.2727692E+01 (-0.1374256E+01)
number of electron 167.9999967 magnetization
augmentation part -1.5557149 magnetization
Broyden mixing:
rms(total) = 0.36581E+02 rms(broyden)= 0.36581E+02
rms(prec ) = 0.36800E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6453
3.3366 1.3679 1.3679 1.2925 1.2925 1.4314 1.4314 0.9570 0.9570 0.9149
0.9149 0.8016 0.8016 0.6246 0.6246 0.1992 0.4479 0.4479 0.5547 0.5547
0.3153 0.3153 0.4933 0.4933 0.4052 0.4052 0.4194 0.0206 0.3489 0.3489
0.2165 0.2165 0.2936 0.2936 0.1859 0.2661 0.2661 0.2189 0.2489 0.2344
0.1307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 3322.16727950
-Hartree energ DENC = -9577.00269750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 65.56012304
PAW double counting = 149397.02592788 -148976.75171626
entropy T*S EENTRO = -0.01420516
eigenvalues EBANDS = -962.68216007
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 295.93647520 eV
energy without entropy = 295.95068036 energy(sigma->0) = 295.94121025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) :-0.2891573E+01 (-0.1321999E+00)
number of electron 167.9999968 magnetization
augmentation part -1.6241186 magnetization
Broyden mixing:
rms(total) = 0.36731E+02 rms(broyden)= 0.36731E+02
rms(prec ) = 0.36952E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6576
2.5665 2.5665 1.3182 1.3182 1.4305 1.4305 0.9358 0.9358 0.8281 0.8281
0.9562 0.9562 0.7951 0.7951 0.1992 0.6141 0.6141 0.5061 0.5061 0.5819
0.5819 0.3153 0.3153 0.4875 0.4875 0.4070 0.4070 0.4234 0.3479 0.3479
0.2165 0.2165 0.2932 0.2932 0.1859 0.2699 0.2699 0.2189 0.2344 0.2445
0.2445 0.1307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 3322.16727950
-Hartree energ DENC = -9581.15238017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 65.87373785
PAW double counting = 149938.26470591 -149517.94532099
entropy T*S EENTRO = -0.01135975
eigenvalues EBANDS = -961.78568353
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 293.04490258 eV
energy without entropy = 293.05626233 energy(sigma->0) = 293.04868916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 1232
total energy-change (2. order) :-0.6552985E+01 (-0.1463614E+00)
number of electron 167.9999969 magnetization
augmentation part -1.5529864 magnetization
Broyden mixing:
rms(total) = 0.36982E+02 rms(broyden)= 0.36982E+02
rms(prec ) = 0.37221E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6939
3.1257 3.1257 1.3346 1.3346 1.4960 1.4015 0.9891 0.9891 0.9284 0.9284
1.0178 1.0178 0.8060 0.8060 0.1992 0.6302 0.6302 0.5617 0.5617 0.5674
0.5674 0.3153 0.3153 0.4878 0.4878 0.4594 0.4045 0.4045 0.3369 0.3369
0.3488 0.3488 0.2165 0.2165 0.2943 0.2943 0.1859 0.2189 0.2638 0.2638
0.2528 0.2342 0.1307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 3322.16727950
-Hartree energ DENC = -9572.21966515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 65.19789429
PAW double counting = 150213.78032487 -149793.23771296
entropy T*S EENTRO = -0.00081222
eigenvalues EBANDS = -976.82931416
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 286.49191793 eV
energy without entropy = 286.49273015 energy(sigma->0) = 286.49218867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) :-0.4135137E+01 (-0.9070888E-01)
number of electron 167.9999970 magnetization
augmentation part -1.6260495 magnetization
Broyden mixing:
rms(total) = 0.37058E+02 rms(broyden)= 0.37058E+02
rms(prec ) = 0.37309E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7234
3.6535 3.6535 1.5704 1.3723 1.3723 1.0224 1.0224 1.3561 0.9322 0.9322
1.0755 1.0755 0.8321 0.8321 0.1992 0.6601 0.6601 0.5511 0.5511 0.6071
0.6071 0.3153 0.3153 0.4908 0.4908 0.4213 0.4213 0.4325 0.4062 0.4062
0.3510 0.3510 0.2165 0.2165 0.2941 0.2941 0.3178 0.1859 0.2189 0.2614
0.2614 0.2591 0.2341 0.1307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 3322.16727950
-Hartree energ DENC = -9575.64861647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 65.08487746
PAW double counting = 143826.36153044 -143405.71617572
entropy T*S EENTRO = -0.02896230
eigenvalues EBANDS = -977.49707577
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 282.35678091 eV
energy without entropy = 282.38574321 energy(sigma->0) = 282.36643501
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) :-0.1565049E+02 (-0.7582948E+00)
number of electron 167.9999971 magnetization
augmentation part -1.3607482 magnetization
Broyden mixing:
rms(total) = 0.37729E+02 rms(broyden)= 0.37729E+02
rms(prec ) = 0.38016E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6760
2.2794 1.8652 1.8652 2.0960 1.4219 1.4219 0.8755 0.8755 0.8784 0.8784
0.8898 0.8898 0.5603 0.5603 0.7259 0.7259 0.6137 0.6137 0.4310 0.4310
0.0410 0.4941 0.4941 0.5163 0.5163 0.3618 0.3618 0.3811 0.3811 0.3760
0.2570 0.2570 0.1178 0.1700 0.1700 0.2972 0.2972 0.1936 0.2280 0.2280
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 3322.16727950
-Hartree energ DENC = -9536.16406750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 61.87050635
PAW double counting = 142555.50765427 -142134.37845219
entropy T*S EENTRO = 0.01319036
eigenvalues EBANDS = -1029.94374678
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 266.70628779 eV
energy without entropy = 266.69309743 energy(sigma->0) = 266.70189100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 1276
total energy-change (2. order) :-0.1055313E+03 (-0.1935703E+02)
number of electron 167.9999967 magnetization
augmentation part -2.5623310 magnetization
Broyden mixing:
rms(total) = 0.37224E+02 rms(broyden)= 0.37223E+02
rms(prec ) = 0.37519E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6604
2.2684 2.0939 1.8591 1.8591 1.4194 1.4194 0.8751 0.8751 0.8865 0.8865
0.8607 0.8607 0.7442 0.7442 0.5571 0.5571 0.6143 0.6143 0.4352 0.4352
0.0494 0.0494 0.4944 0.4944 0.5187 0.5187 0.0834 0.3672 0.3672 0.3687
0.3687 0.3894 0.2060 0.2060 0.3273 0.3273 0.2461 0.2461 0.2396 0.1941
0.1486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 3322.16727950
-Hartree energ DENC = -9879.96658184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 91.18593370
PAW double counting = 177976.97096421 -177557.40413879
entropy T*S EENTRO = -0.04619426
eigenvalues EBANDS = -819.36617043
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 161.17501585 eV
energy without entropy = 161.22121011 energy(sigma->0) = 161.19041394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) :-0.4286884E+02 (-0.4169941E+01)
number of electron 167.9999959 magnetization
augmentation part -2.3087105 magnetization
Broyden mixing:
rms(total) = 0.37609E+02 rms(broyden)= 0.37609E+02
rms(prec ) = 0.37973E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6481
2.2382 2.1375 1.8547 1.8547 1.4209 1.4209 0.8691 0.8691 0.8847 0.8847
0.8612 0.8612 0.7468 0.7468 0.5529 0.5529 0.6140 0.6140 0.4402 0.4402
0.0982 0.4937 0.4937 0.5209 0.5209 0.0358 0.1174 0.1174 0.3680 0.3680
0.3890 0.3625 0.3625 0.1169 0.3263 0.3263 0.2431 0.2431 0.2047 0.2047
0.1941 0.2471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 3322.16727950
-Hartree energ DENC = -9918.33252598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 93.40484524
PAW double counting = 188760.94566178 -188341.31840617
entropy T*S EENTRO = 0.01140251
eigenvalues EBANDS = -826.20600005
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 118.30618060 eV
energy without entropy = 118.29477809 energy(sigma->0) = 118.30237976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) :-0.2003999E+01 (-0.3290762E+00)
number of electron 167.9999958 magnetization
augmentation part -2.2737259 magnetization
Broyden mixing:
rms(total) = 0.38456E+02 rms(broyden)= 0.38456E+02
rms(prec ) = 0.38815E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6353
2.2385 2.1222 1.8482 1.8482 1.4233 1.4233 0.8664 0.8664 0.8923 0.8923
0.8604 0.8604 0.7492 0.7492 0.5533 0.5533 0.6135 0.6135 0.4387 0.4387
0.0619 0.0727 0.0727 0.4939 0.4939 0.5199 0.5199 0.1308 0.1308 0.3682
0.3682 0.3890 0.3622 0.3622 0.1226 0.3349 0.3261 0.2154 0.2154 0.2341
0.2341 0.1944 0.2442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 3322.16727950
-Hartree energ DENC = -9919.20742545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 93.44861225
PAW double counting = 189270.88068691 -188851.31020941
entropy T*S EENTRO = 0.01138205
eigenvalues EBANDS = -827.32206841
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 116.30218120 eV
energy without entropy = 116.29079916 energy(sigma->0) = 116.29838719
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 1360
total energy-change (2. order) :-0.4777390E+00 (-0.2784711E-01)
number of electron 167.9999958 magnetization
augmentation part -2.2684969 magnetization
Broyden mixing:
rms(total) = 0.38537E+02 rms(broyden)= 0.38537E+02
rms(prec ) = 0.38896E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6215
2.2395 2.1251 1.8481 1.8481 1.4227 1.4227 0.8641 0.8641 0.8920 0.8920
0.8598 0.8598 0.7515 0.7515 0.5537 0.5537 0.6114 0.6114 0.4391 0.4391
0.0923 0.0923 0.4927 0.4927 0.5198 0.5198 0.0318 0.0318 0.3680 0.3680
0.3884 0.3608 0.3608 0.1325 0.1325 0.1133 0.3305 0.3305 0.2412 0.2412
0.2086 0.2086 0.1944 0.2448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 3322.16727950
-Hartree energ DENC = -9919.40554951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 93.46602936
PAW double counting = 189789.87507282 -189370.30242045
entropy T*S EENTRO = 0.01125216
eigenvalues EBANDS = -827.62114545
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 115.82444219 eV
energy without entropy = 115.81319003 energy(sigma->0) = 115.82069147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.9856925E+01 (-0.8812028E+00)
number of electron 167.9999959 magnetization
augmentation part -2.1861371 magnetization
Broyden mixing:
rms(total) = 0.40973E+02 rms(broyden)= 0.40973E+02
rms(prec ) = 0.41316E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6451
2.5240 2.5240 1.9719 1.9719 1.6729 1.2365 1.2365 0.8795 0.8795 0.5458
0.5458 0.6034 0.6034 0.5054 0.5054 0.1518 0.6015 0.6015 0.4873 0.4873
0.1934 0.1934 0.5035 0.5035 0.0138 0.0441 0.0441 0.3499 0.3499 0.3964
0.3964 0.4081 0.1880 0.1880 0.2829 0.2829 0.1500 0.1879 0.2622 0.3303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 3322.16727950
-Hartree energ DENC = -9924.22688706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 93.75500128
PAW double counting = 190736.71515570 -190317.35201494
entropy T*S EENTRO = 0.00519171
eigenvalues EBANDS = -832.73013292
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 105.96751703 eV
energy without entropy = 105.96232532 energy(sigma->0) = 105.96578646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 1480
total energy-change (2. order) : 0.1883455E+03 (-0.9025741E+02)
number of electron 167.9999922 magnetization
augmentation part -0.0882163 magnetization
Broyden mixing:
rms(total) = 0.42803E+02 rms(broyden)= 0.42803E+02
rms(prec ) = 0.42902E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6303
2.5151 2.1251 1.9613 1.9613 1.8242 1.1365 1.1365 0.6763 0.6763 0.8347
0.8347 0.5913 0.5913 0.4929 0.4929 0.6084 0.6084 0.1513 0.5190 0.5190
0.4412 0.4412 0.1685 0.1685 0.4362 0.4362 0.0150 0.0344 0.0581 0.3368
0.3368 0.4085 0.3434 0.3434 0.3205 0.2785 0.2785 0.1974 0.1974 0.1544
0.1905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 3322.16727950
-Hartree energ DENC = -9456.46821884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 78.47962217
PAW double counting = 490524.38155890 -490105.94522701
entropy T*S EENTRO = -0.02985208
eigenvalues EBANDS = -1095.90604058
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 294.31304583 eV
energy without entropy = 294.34289791 energy(sigma->0) = 294.32299652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 1256
total energy-change (2. order) :-0.4764171E+02 (-0.3285307E+02)
number of electron 167.9999940 magnetization
augmentation part -0.5595349 magnetization
Broyden mixing:
rms(total) = 0.50333E+02 rms(broyden)= 0.50333E+02
rms(prec ) = 0.50450E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6219
2.5782 1.9033 1.9033 1.9710 1.8294 1.1601 1.1601 0.7530 0.7530 0.8133
0.8133 0.6655 0.6655 0.4555 0.4555 0.1509 0.6029 0.6029 0.4596 0.4596
0.1645 0.1645 0.4621 0.4621 0.4831 0.4831 0.0141 0.0339 0.0584 0.3387
0.3387 0.4138 0.3678 0.3678 0.3347 0.2731 0.2731 0.2087 0.2087 0.1754
0.1754 0.1637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 3322.16727950
-Hartree energ DENC = -9592.97447157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 82.84680063
PAW double counting = 594702.99740872 -594284.49561062
entropy T*S EENTRO = -0.01060737
eigenvalues EBANDS = -1011.49338768
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 246.67133538 eV
energy without entropy = 246.68194275 energy(sigma->0) = 246.67487117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) :-0.5578889E+02 (-0.7364541E+01)
number of electron 167.9999980 magnetization
augmentation part -1.7499358 magnetization
Broyden mixing:
rms(total) = 0.49563E+02 rms(broyden)= 0.49562E+02
rms(prec ) = 0.49760E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6139
2.4382 2.1030 1.9229 1.9229 1.4611 1.1878 1.1878 0.7272 0.7272 0.8452
0.8452 0.6577 0.6577 0.4693 0.4693 0.1534 0.4980 0.4980 0.6016 0.6016
0.2054 0.2054 0.4634 0.4634 0.4673 0.4673 0.3816 0.3816 0.4679 0.0140
0.0312 0.0652 0.3955 0.2647 0.2647 0.1987 0.1987 0.1414 0.1691 0.2952
0.2952 0.2772 0.3081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 3322.16727950
-Hartree energ DENC = -9700.26472884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 90.65441014
PAW double counting = 568387.80787981 -567968.98494953
entropy T*S EENTRO = -0.01249312
eigenvalues EBANDS = -968.11887778
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 190.88244395 eV
energy without entropy = 190.89493707 energy(sigma->0) = 190.88660833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 1112
total energy-change (2. order) : 0.2935650E+02 (-0.1895060E+01)
number of electron 167.9999968 magnetization
augmentation part -1.2895384 magnetization
Broyden mixing:
rms(total) = 0.47983E+02 rms(broyden)= 0.47983E+02
rms(prec ) = 0.48126E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6137
2.4400 2.1081 1.9171 1.9171 1.3833 1.1850 1.1850 0.7250 0.7250 0.8796
0.8796 0.6694 0.6694 0.5600 0.5600 0.1545 0.4824 0.4824 0.5729 0.5729
0.1905 0.1905 0.5076 0.5076 0.4622 0.4622 0.4337 0.4337 0.0142 0.0346
0.0614 0.3293 0.3293 0.4074 0.3733 0.3411 0.3411 0.2802 0.2802 0.2028
0.2028 0.2141 0.1561 0.1768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 3322.16727950
-Hartree energ DENC = -9666.81516950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 87.05643263
PAW double counting = 543926.14127574 -543506.92955293
entropy T*S EENTRO = 0.01500908
eigenvalues EBANDS = -969.03025484
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 220.23894344 eV
energy without entropy = 220.22393436 energy(sigma->0) = 220.23394042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 1232
total energy-change (2. order) : 0.1510626E+02 (-0.8137324E+00)
number of electron 167.9999959 magnetization
augmentation part -1.1228203 magnetization
Broyden mixing:
rms(total) = 0.44957E+02 rms(broyden)= 0.44957E+02
rms(prec ) = 0.45079E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6006
2.5203 2.1006 2.1006 1.3175 1.3175 1.2562 0.9651 0.9651 0.5940 0.5940
0.7800 0.7800 0.4395 0.4395 0.1702 0.6048 0.5206 0.5206 0.5183 0.5183
0.1764 0.1764 0.3913 0.3913 0.3363 0.3363 0.4074 0.4074 0.0136 0.0416
0.0721 0.3213 0.3213 0.1722 0.1722 0.3152 0.3152 0.2634 0.1953 0.1769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 3322.16727950
-Hartree energ DENC = -9648.10073612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 85.29251242
PAW double counting = 539133.63149363 -538713.87845271
entropy T*S EENTRO = 0.00113233
eigenvalues EBANDS = -971.40195130
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 235.34520151 eV
energy without entropy = 235.34406919 energy(sigma->0) = 235.34482407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 61) ---------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) : 0.1855785E+02 (-0.3724433E+01)
number of electron 167.9999937 magnetization
augmentation part -0.6918308 magnetization
Broyden mixing:
rms(total) = 0.41322E+02 rms(broyden)= 0.41322E+02
rms(prec ) = 0.41453E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6039
2.5137 2.0231 2.0231 1.4073 1.4073 1.2630 0.9574 0.9574 0.5987 0.5987
0.7296 0.7296 0.7459 0.4650 0.4650 0.1733 0.5673 0.5673 0.5527 0.5527
0.3455 0.3455 0.1846 0.1846 0.4376 0.4376 0.4070 0.4070 0.0140 0.0379
0.3835 0.0705 0.3248 0.3248 0.2604 0.2604 0.2698 0.1943 0.1943 0.1883
0.1883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 3322.16727950
-Hartree energ DENC = -9569.01722471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 81.63235861
PAW double counting = 621388.53659007 -620969.01263775
entropy T*S EENTRO = 0.01963590
eigenvalues EBANDS = -1028.05687833
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 253.90304706 eV
energy without entropy = 253.88341116 energy(sigma->0) = 253.89650176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 62) ---------------------------------------
eigenvalue-minimisations : 1692
total energy-change (2. order) :-0.6222236E+04 (-0.6093330E+04)
number of electron 167.9999942 magnetization
augmentation part -2.9038025 magnetization
Broyden mixing:
rms(total) = 0.20645E+04 rms(broyden)= 0.20645E+04
rms(prec ) = 0.20645E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5897
2.5138 2.0237 2.0237 1.3871 1.3871 1.2866 0.9505 0.9505 0.6011 0.6011
0.7576 0.7576 0.7812 0.4514 0.4514 0.1833 0.5699 0.5699 0.5380 0.5380
0.3496 0.3496 0.1822 0.1822 0.4167 0.4167 0.4083 0.4083 0.3949 0.0000
0.0143 0.0352 0.0710 0.3236 0.3236 0.2653 0.2653 0.2683 0.1932 0.1932
0.1903 0.1903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 3322.16727950
-Hartree energ DENC = -9616.84055732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 81.57428602
PAW double counting = 544182.17759958 -543763.24054915
entropy T*S EENTRO = 0.00250114
eigenvalues EBANDS = -7201.80781492
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5968.33333139 eV
energy without entropy = -5968.33583252 energy(sigma->0) = -5968.33416510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 63) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) : 0.6259112E+04 (-0.6488293E+03)
number of electron 167.9999956 magnetization
augmentation part -1.2369852 magnetization
Broyden mixing:
rms(total) = 0.37824E+02 rms(broyden)= 0.37809E+02
rms(prec ) = 0.37900E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5788
2.4994 2.0503 2.0503 1.4009 1.4009 1.2622 0.9644 0.9644 0.6032 0.6032
0.7589 0.7589 0.7792 0.4556 0.4556 0.1951 0.5827 0.5827 0.5308 0.5308
0.3335 0.3335 0.1975 0.1975 0.4246 0.4246 0.3996 0.3996 0.3958 0.0005
0.0053 0.0354 0.0592 0.0592 0.3024 0.3024 0.2545 0.2545 0.2153 0.2153
0.2602 0.1951 0.1951
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 3322.16727950
-Hartree energ DENC = -9612.57570506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 84.58562869
PAW double counting = 543806.02978133 -543385.87325419
entropy T*S EENTRO = 0.02361159
eigenvalues EBANDS = -951.21253622
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 290.77872942 eV
energy without entropy = 290.75511783 energy(sigma->0) = 290.77085889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 64) ---------------------------------------
eigenvalue-minimisations : 1344
total energy-change (2. order) : 0.2839828E+02 (-0.2157790E+02)
number of electron 167.9999900 magnetization
augmentation part 0.1133678 magnetization
Broyden mixing:
rms(total) = 0.34169E+02 rms(broyden)= 0.34168E+02
rms(prec ) = 0.34245E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5985
2.4983 2.0939 2.0939 1.4845 1.4845 1.3330 1.0398 1.0398 0.6025 0.6025
0.7032 0.7032 0.7065 0.7065 0.4730 0.4730 0.1899 0.4665 0.4665 0.5412
0.5412 0.4743 0.4743 0.5175 0.1715 0.1715 0.4749 0.3397 0.3397 0.3964
0.3964 0.0004 0.0138 0.0363 0.2769 0.2769 0.3310 0.3310 0.0782 0.2488
0.1712 0.1712 0.1988 0.1988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 3322.16727950
-Hartree energ DENC = -9533.13621198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 74.77626744
PAW double counting = 642376.04682465 -641955.19775235
entropy T*S EENTRO = -0.02082044
eigenvalues EBANDS = -993.09249844
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 319.17701214 eV
energy without entropy = 319.19783258 energy(sigma->0) = 319.18395229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 65) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) :-0.1374979E+02 (-0.1282938E+02)
number of electron 167.9999964 magnetization
augmentation part -1.1406766 magnetization
Broyden mixing:
rms(total) = 0.35829E+02 rms(broyden)= 0.35829E+02
rms(prec ) = 0.35936E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5852
2.4240 1.8532 1.8532 1.6253 1.6253 1.4069 0.6684 0.6684 0.7416 0.7416
0.6171 0.6171 0.7055 0.7055 0.5901 0.5901 0.4110 0.4110 0.1212 0.4714
0.4714 0.2034 0.2034 0.0004 0.0126 0.0126 0.2376 0.2376 0.4205 0.4205
0.2844 0.2844 0.3534 0.3029 0.3029 0.0630 0.2032 0.2032 0.1717 0.1717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 3322.16727950
-Hartree energ DENC = -9635.81811509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 76.66917129
PAW double counting = 609410.27956519 -608989.04882296
entropy T*S EENTRO = -0.01757867
eigenvalues EBANDS = -906.43820324
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 305.42721978 eV
energy without entropy = 305.44479845 energy(sigma->0) = 305.43307934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 66) ---------------------------------------
eigenvalue-minimisations : 1272
total energy-change (2. order) : 0.8192478E+00 (-0.1179394E+02)
number of electron 167.9999893 magnetization
augmentation part 0.9739690 magnetization
Broyden mixing:
rms(total) = 0.33016E+02 rms(broyden)= 0.33016E+02
rms(prec ) = 0.33096E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5805
2.4145 1.7645 1.7645 1.6656 1.6656 1.4591 0.7233 0.7233 0.7559 0.7559
0.7384 0.5462 0.5462 0.6215 0.6215 0.4155 0.4155 0.1189 0.5299 0.5299
0.4437 0.4437 0.4693 0.4693 0.2398 0.2398 0.1944 0.1944 0.0004 0.0115
0.0115 0.2746 0.2746 0.3186 0.2993 0.2993 0.0939 0.1605 0.1605 0.2134
0.2134
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 3322.16727950
-Hartree energ DENC = -9435.40630004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.03737841
PAW double counting = 819714.51960646 -819294.39761761
entropy T*S EENTRO = 0.01998300
eigenvalues EBANDS = -1099.32778591
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 306.24646759 eV
energy without entropy = 306.22648458 energy(sigma->0) = 306.23980658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 67) ---------------------------------------
eigenvalue-minimisations : 1128
total energy-change (2. order) :-0.9155806E-01 (-0.4180394E+01)
number of electron 167.9999884 magnetization
augmentation part 1.1309431 magnetization
Broyden mixing:
rms(total) = 0.34473E+02 rms(broyden)= 0.34473E+02
rms(prec ) = 0.34546E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5735
2.3192 1.9023 1.9023 1.4840 1.4840 1.2045 1.2045 0.6820 0.6820 0.7378
0.7378 0.5738 0.5738 0.6280 0.6280 0.4129 0.4129 0.1042 0.2956 0.2956
0.5229 0.5229 0.4468 0.4468 0.4935 0.1736 0.1736 0.0004 0.0122 0.0122
0.3685 0.3685 0.2025 0.2025 0.3155 0.3155 0.2671 0.2671 0.2099 0.2099
0.1446 0.1446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 3322.16727950
-Hartree energ DENC = -9442.85551506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 70.65515923
PAW double counting = 785944.98596602 -785524.81698532
entropy T*S EENTRO = 0.00616611
eigenvalues EBANDS = -1091.62108471
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 306.15490953 eV
energy without entropy = 306.14874342 energy(sigma->0) = 306.15285416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 68) ---------------------------------------
eigenvalue-minimisations : 1232
total energy-change (2. order) :-0.4236206E+01 (-0.6228733E+00)
number of electron 167.9999886 magnetization
augmentation part 0.9456727 magnetization
Broyden mixing:
rms(total) = 0.32833E+02 rms(broyden)= 0.32833E+02
rms(prec ) = 0.32901E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5892
2.2949 1.9163 1.9163 1.5747 1.5747 1.0906 1.0906 0.8902 0.8902 0.7500
0.7500 0.8214 0.5420 0.5420 0.6653 0.6653 0.1454 0.4924 0.4924 0.3984
0.3984 0.4872 0.4872 0.2303 0.2303 0.3963 0.3963 0.3533 0.3533 0.3942
0.0124 0.0124 0.0004 0.0590 0.2182 0.2182 0.2986 0.2986 0.1750 0.1750
0.1504 0.2427 0.2427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 3322.16727950
-Hartree energ DENC = -9441.28450906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.17830293
PAW double counting = 805634.73523739 -805214.49443209
entropy T*S EENTRO = 0.01145026
eigenvalues EBANDS = -1098.02854949
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 301.91870319 eV
energy without entropy = 301.90725294 energy(sigma->0) = 301.91488644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 69) ---------------------------------------
eigenvalue-minimisations : 1248
total energy-change (2. order) : 0.9574609E+01 (-0.7453050E+00)
number of electron 167.9999890 magnetization
augmentation part 0.9247509 magnetization
Broyden mixing:
rms(total) = 0.34420E+02 rms(broyden)= 0.34420E+02
rms(prec ) = 0.34480E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6027
2.3063 1.9122 1.9122 1.5861 1.5861 1.1191 1.1191 1.0850 1.0850 0.8293
0.5981 0.5981 0.6959 0.6959 0.6929 0.6929 0.5967 0.5967 0.4870 0.4870
0.4236 0.4236 0.1451 0.4440 0.4440 0.2281 0.2281 0.3110 0.3110 0.4101
0.0004 0.0115 0.0115 0.3336 0.3336 0.0780 0.2534 0.2534 0.1574 0.1574
0.2666 0.2666 0.1425 0.2010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 3322.16727950
-Hartree energ DENC = -9468.52359322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.03298287
PAW double counting = 745675.19774874 -745255.25994419
entropy T*S EENTRO = -0.00116734
eigenvalues EBANDS = -1060.75391815
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 311.49331199 eV
energy without entropy = 311.49447933 energy(sigma->0) = 311.49370110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 70) ---------------------------------------
eigenvalue-minimisations : 1248
total energy-change (2. order) :-0.1857046E+01 (-0.1041569E+01)
number of electron 167.9999896 magnetization
augmentation part 0.5946688 magnetization
Broyden mixing:
rms(total) = 0.32787E+02 rms(broyden)= 0.32787E+02
rms(prec ) = 0.32833E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6116
2.3709 2.0577 1.7170 1.7170 1.3753 1.3753 1.2966 1.1205 1.1205 0.6072
0.6072 0.6628 0.6628 0.6706 0.5303 0.5303 0.1563 0.5356 0.5356 0.4097
0.4097 0.3837 0.3837 0.2591 0.2591 0.3973 0.3973 0.3471 0.2488 0.2488
0.0041 0.0003 0.0187 0.0915 0.0915 0.0426 0.1725 0.1725 0.1986 0.2761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 3322.16727950
-Hartree energ DENC = -9489.61695680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.64235163
PAW double counting = 773047.05589968 -772627.70447168
entropy T*S EENTRO = 0.01695510
eigenvalues EBANDS = -1041.55871518
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 309.63626600 eV
energy without entropy = 309.61931091 energy(sigma->0) = 309.63061430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 71) ---------------------------------------
eigenvalue-minimisations : 1272
total energy-change (2. order) :-0.3279761E+01 (-0.1453421E+01)
number of electron 167.9999896 magnetization
augmentation part 1.0885810 magnetization
Broyden mixing:
rms(total) = 0.32656E+02 rms(broyden)= 0.32656E+02
rms(prec ) = 0.32717E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6250
2.3339 2.3339 1.7750 1.5434 1.4553 1.4553 1.2004 1.2004 1.2991 0.7817
0.5533 0.5533 0.6698 0.6698 0.5206 0.5206 0.5938 0.5938 0.1532 0.4519
0.4519 0.5313 0.2827 0.2827 0.3831 0.3831 0.4045 0.2604 0.2604 0.3549
0.0048 0.0003 0.0188 0.0391 0.1087 0.1087 0.2822 0.2822 0.1717 0.1717
0.1825
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 3322.16727950
-Hartree energ DENC = -9451.23323589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 68.38893127
PAW double counting = 814690.16956906 -814271.37443651
entropy T*S EENTRO = -0.03565127
eigenvalues EBANDS = -1079.35987502
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 306.35650489 eV
energy without entropy = 306.39215617 energy(sigma->0) = 306.36838865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 72) ---------------------------------------
eigenvalue-minimisations : 1296
total energy-change (2. order) : 0.5385532E-01 (-0.9594223E+00)
number of electron 167.9999898 magnetization
augmentation part 0.8571527 magnetization
Broyden mixing:
rms(total) = 0.33549E+02 rms(broyden)= 0.33549E+02
rms(prec ) = 0.33602E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6372
2.3943 2.0290 2.0290 1.9740 1.5708 1.3431 1.3431 1.3247 0.8583 0.6007
0.6007 0.7275 0.7275 0.7716 0.6807 0.6807 0.4893 0.4893 0.1558 0.5699
0.5699 0.4492 0.4492 0.4058 0.4058 0.2655 0.2655 0.4159 0.0075 0.0003
0.0163 0.0426 0.3417 0.1096 0.1096 0.1950 0.1950 0.2764 0.2764 0.2152
0.2152 0.1744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 3322.16727950
-Hartree energ DENC = -9456.00018941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 68.27548121
PAW double counting = 786731.81853066 -786313.81715709
entropy T*S EENTRO = -0.06429819
eigenvalues EBANDS = -1073.60321023
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 306.41036021 eV
energy without entropy = 306.47465840 energy(sigma->0) = 306.43179294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 73) ---------------------------------------
eigenvalue-minimisations : 1136
total energy-change (2. order) :-0.1387902E+02 (-0.1110357E+01)
number of electron 167.9999915 magnetization
augmentation part 0.6028155 magnetization
Broyden mixing:
rms(total) = 0.32458E+02 rms(broyden)= 0.32458E+02
rms(prec ) = 0.32515E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6390
2.4080 2.0380 2.0380 2.0014 1.6688 1.3763 1.3763 1.3104 0.8935 0.8935
0.6022 0.6022 0.7988 0.6820 0.6820 0.1970 0.4825 0.4825 0.6305 0.4905
0.4905 0.5211 0.5211 0.3843 0.3843 0.2781 0.2781 0.4158 0.3417 0.3417
0.3325 0.0062 0.0003 0.0147 0.0454 0.1102 0.1102 0.2400 0.2400 0.2567
0.1975 0.1570 0.1570
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 3322.16727950
-Hartree energ DENC = -9448.27956578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 67.39340452
PAW double counting = 783876.00486574 -783458.62914988
entropy T*S EENTRO = -0.03782564
eigenvalues EBANDS = -1093.72159371
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 292.53133852 eV
energy without entropy = 292.56916415 energy(sigma->0) = 292.54394706
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 74) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) :-0.4436651E+01 (-0.2372790E+00)
number of electron 167.9999917 magnetization
augmentation part 0.6250649 magnetization
Broyden mixing:
rms(total) = 0.32471E+02 rms(broyden)= 0.32471E+02
rms(prec ) = 0.32532E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6612
2.4097 2.1424 2.1424 1.9159 1.6773 1.5863 1.5863 1.3495 1.0302 1.0302
0.6103 0.6103 0.7861 0.6920 0.6920 0.6590 0.5264 0.5264 0.1502 0.5613
0.5613 0.5417 0.5417 0.3821 0.3821 0.4286 0.4286 0.2630 0.2630 0.4133
0.3551 0.0055 0.0003 0.0178 0.2844 0.2844 0.2366 0.2366 0.0597 0.1126
0.1126 0.1615 0.1615 0.1741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 3322.16727950
-Hartree energ DENC = -9440.44047855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 67.16778852
PAW double counting = 780805.09123977 -780388.06639228
entropy T*S EENTRO = -0.06141661
eigenvalues EBANDS = -1105.39725641
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 288.09468771 eV
energy without entropy = 288.15610433 energy(sigma->0) = 288.11515992
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 75) ---------------------------------------
eigenvalue-minimisations : 1120
total energy-change (2. order) :-0.3159199E+01 (-0.2468960E+00)
number of electron 167.9999912 magnetization
augmentation part 0.6939971 magnetization
Broyden mixing:
rms(total) = 0.30523E+02 rms(broyden)= 0.30523E+02
rms(prec ) = 0.30583E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6628
2.3907 2.3907 1.7602 1.7602 1.8910 1.8910 1.6516 1.0540 0.9614 0.9614
0.6866 0.6866 0.4639 0.4639 0.5097 0.5097 0.5827 0.5827 0.4655 0.4655
0.4535 0.4535 0.2552 0.2552 0.4402 0.0653 0.0653 0.2720 0.2720 0.0003
0.0084 0.0787 0.0787 0.3288 0.3288 0.3125 0.1065 0.1861 0.1861 0.2372
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 3322.16727950
-Hartree energ DENC = -9432.27103765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 66.24896820
PAW double counting = 800512.77135149 -800095.63720374
entropy T*S EENTRO = -0.03250954
eigenvalues EBANDS = -1115.94528315
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 284.93548888 eV
energy without entropy = 284.96799841 energy(sigma->0) = 284.94632539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 76) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.4197849E+01 (-0.6042020E+00)
number of electron 167.9999917 magnetization
augmentation part 0.6326473 magnetization
Broyden mixing:
rms(total) = 0.28821E+02 rms(broyden)= 0.28821E+02
rms(prec ) = 0.28884E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6644
2.4238 2.4238 1.7150 1.7150 1.8872 1.8872 1.6247 0.9863 0.9863 0.8365
0.8365 0.8726 0.4815 0.4815 0.7314 0.5074 0.5074 0.5987 0.2703 0.2703
0.0765 0.0765 0.5165 0.4455 0.4455 0.4131 0.4131 0.0003 0.0088 0.0671
0.0671 0.2705 0.2705 0.0990 0.3940 0.3224 0.3224 0.3107 0.2139 0.2139
0.2497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 3322.16727950
-Hartree energ DENC = -9415.34247857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 63.29937110
PAW double counting = 846169.22896946 -845752.68794006
entropy T*S EENTRO = 0.00516375
eigenvalues EBANDS = -1133.56664883
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 280.73764012 eV
energy without entropy = 280.73247636 energy(sigma->0) = 280.73591887
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 77) ---------------------------------------
eigenvalue-minimisations : 996
total energy-change (2. order) : 0.2918325E+01 (-0.2849649E+00)
number of electron 167.9999915 magnetization
augmentation part 0.6445831 magnetization
Broyden mixing:
rms(total) = 0.28606E+02 rms(broyden)= 0.28606E+02
rms(prec ) = 0.28667E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6722
2.4074 2.4074 1.8749 1.8749 1.6706 1.6706 1.6365 1.1842 1.1842 0.8716
0.8716 0.8894 0.5112 0.5112 0.5095 0.5095 0.5014 0.5014 0.6150 0.5759
0.5405 0.5405 0.2665 0.2665 0.4734 0.4734 0.0723 0.0723 0.2708 0.2708
0.3422 0.3422 0.3292 0.3292 0.0003 0.0087 0.0686 0.0686 0.1141 0.2496
0.1779 0.1779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 3322.16727950
-Hartree energ DENC = -9417.85078053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 63.00691580
PAW double counting = 855252.19503884 -854835.73289478
entropy T*S EENTRO = 0.03033945
eigenvalues EBANDS = -1127.79385672
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 283.65596533 eV
energy without entropy = 283.62562587 energy(sigma->0) = 283.64585217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 78) ---------------------------------------
eigenvalue-minimisations : 1376
total energy-change (2. order) :-0.1176768E+01 (-0.3346607E+00)
number of electron 167.9999934 magnetization
augmentation part 0.3650963 magnetization
Broyden mixing:
rms(total) = 0.28428E+02 rms(broyden)= 0.28428E+02
rms(prec ) = 0.28503E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6800
2.4065 2.4065 1.9074 1.9074 1.6381 1.6381 1.6929 1.2302 1.2302 0.9846
0.9846 0.9622 0.5233 0.5233 0.5077 0.5077 0.5391 0.5391 0.5828 0.5828
0.6347 0.6033 0.2770 0.2770 0.4682 0.4682 0.0704 0.0704 0.2624 0.2624
0.0003 0.0079 0.0734 0.0734 0.1331 0.1331 0.3967 0.3967 0.3232 0.3232
0.2486 0.2486 0.1920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 3322.16727950
-Hartree energ DENC = -9431.65971627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 63.22833999
PAW double counting = 861342.60693565 -860926.40517751
entropy T*S EENTRO = -0.01981525
eigenvalues EBANDS = -1115.07257236
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 282.47919752 eV
energy without entropy = 282.49901276 energy(sigma->0) = 282.48580260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 79) ---------------------------------------
eigenvalue-minimisations : 1232
total energy-change (2. order) :-0.8255640E+00 (-0.5652547E+00)
number of electron 167.9999952 magnetization
augmentation part -0.0570696 magnetization
Broyden mixing:
rms(total) = 0.28430E+02 rms(broyden)= 0.28429E+02
rms(prec ) = 0.28540E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6807
2.4100 2.4100 1.9058 1.9058 1.7017 1.7017 1.6973 1.2753 1.2753 1.0405
0.9738 0.9738 0.6049 0.6049 0.5724 0.5724 0.3823 0.3823 0.5662 0.5662
0.5975 0.5975 0.4664 0.4664 0.3441 0.3441 0.2358 0.2358 0.4407 0.4407
0.0662 0.0662 0.0003 0.0065 0.0601 0.0601 0.1378 0.1378 0.3703 0.3703
0.2868 0.2340 0.2340 0.2302
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 3322.16727950
-Hartree energ DENC = -9445.83129904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 63.49155730
PAW double counting = 871030.40160381 -870614.62308062
entropy T*S EENTRO = -0.04377898
eigenvalues EBANDS = -1101.54257219
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 281.65363355 eV
energy without entropy = 281.69741253 energy(sigma->0) = 281.66822655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 80) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) :-0.1327217E+06 (-0.1289918E+06)
number of electron 166.5074813 magnetization
augmentation part -0.7928101 magnetization
Broyden mixing:
rms(total) = 0.20936E+04 rms(broyden)= 0.20936E+04
rms(prec ) = 0.20936E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6816
2.3317 2.3317 2.2345 1.8221 1.8221 1.4437 1.4437 1.1987 1.1987 0.7765
0.7765 0.9428 0.9428 0.6211 0.6211 0.6128 0.6128 0.3869 0.3869 0.5620
0.3841 0.3841 0.4030 0.4030 0.2015 0.2015 0.3521 0.3036 0.3036 0.2481
0.2481 0.2355 0.1108 0.1108 0.1119 0.1119 0.0751 0.0053 0.0000 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 3322.16727950
-Hartree energ DENC = -9451.12882875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 63.62537721
PAW double counting = 877291.79391291 -876898.24356151
entropy T*S EENTRO = -0.02278514
eigenvalues EBANDS = -133795.89603571
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -132440.07071773 eV
energy without entropy = -132440.04793260 energy(sigma->0) = -132440.06312269
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 81) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) : 0.1326908E+06 (-0.1155871E+04)
number of electron 170.2936487 magnetization
augmentation part -1.2367441 magnetization
Broyden mixing:
rms(total) = 0.26117E+02 rms(broyden)= 0.26091E+02
rms(prec ) = 0.26313E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6726
2.3541 2.3541 2.0162 2.0162 1.4773 1.4773 1.5647 1.2524 1.2524 0.9317
0.9317 0.7496 0.7496 0.6600 0.6600 0.6012 0.6012 0.5611 0.3243 0.3243
0.3759 0.3759 0.3828 0.3828 0.4087 0.4087 0.3499 0.3027 0.3027 0.2707
0.2707 0.1799 0.1799 0.1137 0.1137 0.1370 0.0772 0.0772 0.0057 0.0000
0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 3322.16727950
-Hartree energ DENC = -9717.95373464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 72.51941388
PAW double counting = 551969.36495940 -551559.87946321
entropy T*S EENTRO = -0.02278625
eigenvalues EBANDS = -863.07509167
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 250.75450078 eV
energy without entropy = 250.77728704 energy(sigma->0) = 250.76209620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 82) ---------------------------------------
eigenvalue-minimisations : 1360
total energy-change (2. order) :-0.3036041E+03 (-0.1792619E+03)
number of electron 171.3834029 magnetization
augmentation part -1.6434365 magnetization
Broyden mixing:
rms(total) = 0.23088E+02 rms(broyden)= 0.23087E+02
rms(prec ) = 0.23679E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6910
2.3806 2.3806 2.0826 2.0826 1.8979 1.8979 1.2710 1.2710 1.1754 0.9004
0.9004 0.7328 0.7328 0.6951 0.6951 0.5737 0.5737 0.6539 0.3567 0.3567
0.4971 0.4971 0.4773 0.4773 0.3513 0.3513 0.2174 0.2174 0.1271 0.1271
0.3795 0.3514 0.3514 0.2327 0.2327 0.2524 0.0059 0.0003 0.0000 0.0857
0.0857 0.0919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 3322.16727950
-Hartree energ DENC = -9558.27588813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 72.43968669
PAW double counting = 852318.07692211 -851905.65683454
entropy T*S EENTRO = 0.00182389
eigenvalues EBANDS = -1329.23654008
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -52.84962679 eV
energy without entropy = -52.85145068 energy(sigma->0) = -52.85023475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 83) ---------------------------------------
eigenvalue-minimisations : 1384
total energy-change (2. order) :-0.5911562E+03 (-0.8272275E+02)
number of electron 170.5951363 magnetization
augmentation part 0.2234012 magnetization
Broyden mixing:
rms(total) = 0.32016E+02 rms(broyden)= 0.32016E+02
rms(prec ) = 0.32145E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6891
2.3607 2.3607 2.0810 2.0810 1.8928 1.8928 1.3168 1.3168 1.3596 0.9249
0.9249 0.7146 0.7146 0.5940 0.5940 0.6740 0.6740 0.3645 0.3645 0.6072
0.5192 0.5192 0.4951 0.4561 0.4561 0.2481 0.2481 0.3380 0.3380 0.1192
0.1192 0.3102 0.3102 0.3251 0.3251 0.2390 0.0061 0.0003 0.0000 0.1748
0.0849 0.0849 0.1003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 3322.16727950
-Hartree energ DENC = -9506.07164346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 69.85042009
PAW double counting = 992129.45860688 -991716.24019809
entropy T*S EENTRO = 0.02937687
eigenvalues EBANDS = -1970.83362945
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -644.00586389 eV
energy without entropy = -644.03524077 energy(sigma->0) = -644.01565618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 84) ---------------------------------------
eigenvalue-minimisations : 1360
total energy-change (2. order) : 0.2454109E+03 (-0.6064605E+02)
number of electron 168.2906953 magnetization
augmentation part -0.5823001 magnetization
Broyden mixing:
rms(total) = 0.19840E+02 rms(broyden)= 0.19840E+02
rms(prec ) = 0.20083E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6855
2.3574 2.3574 2.0857 2.0857 1.8818 1.8818 1.4108 1.2953 1.2953 1.0506
1.0506 0.7268 0.7268 0.6716 0.6716 0.6872 0.2865 0.2865 0.3634 0.3634
0.5112 0.5112 0.5701 0.5372 0.5372 0.4535 0.4535 0.3374 0.3374 0.3282
0.3282 0.3381 0.3213 0.2431 0.1210 0.1210 0.1500 0.1500 0.0000 0.0003
0.0039 0.0567 0.1102 0.1034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 3322.16727950
-Hartree energ DENC = -9561.93700139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 70.58102654
PAW double counting = 932066.11148611 -931652.48062487
entropy T*S EENTRO = 0.00683789
eigenvalues EBANDS = -1670.67792170
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.59499416 eV
energy without entropy = -398.60183204 energy(sigma->0) = -398.59727345
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 85) ---------------------------------------
eigenvalue-minimisations : 1304
total energy-change (2. order) :-0.5843204E+04 (-0.7447236E+02)
number of electron 166.8505026 magnetization
augmentation part -0.8613562 magnetization
Broyden mixing:
rms(total) = 0.16616E+02 rms(broyden)= 0.16615E+02
rms(prec ) = 0.16915E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6774
2.3741 2.3741 2.0378 1.8305 1.6893 1.6893 1.4411 0.9719 0.9719 0.8501
0.7523 0.7523 0.7409 0.7409 0.6126 0.6126 0.5792 0.5792 0.3529 0.3529
0.5999 0.5999 0.3414 0.3414 0.2645 0.2645 0.3284 0.3284 0.3516 0.3516
0.3284 0.2658 0.0820 0.0820 0.1305 0.0535 0.0717 0.0064 0.0003 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 3322.16727950
-Hartree energ DENC = -9574.91966342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 66.01070108
PAW double counting = 908988.38812369 -908574.52404746
entropy T*S EENTRO = 0.01303063
eigenvalues EBANDS = -7496.56807498
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -6241.79872719 eV
energy without entropy = -6241.81175782 energy(sigma->0) = -6241.80307073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 86) ---------------------------------------
eigenvalue-minimisations : 1396
total energy-change (2. order) : 0.7583100E+03 (-0.4050083E+04)
number of electron 168.6810046 magnetization
augmentation part -2.0684084 magnetization
Broyden mixing:
rms(total) = 0.51969E+02 rms(broyden)= 0.51969E+02
rms(prec ) = 0.52054E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6641
2.3536 2.3536 2.0403 1.8244 1.7021 1.7021 1.4261 0.9951 0.9951 0.8033
0.8033 0.8385 0.6350 0.6350 0.7036 0.7036 0.5882 0.5882 0.6044 0.6044
0.3354 0.3354 0.3533 0.3533 0.3875 0.3214 0.3214 0.3241 0.3241 0.2560
0.2560 0.1916 0.1916 0.0874 0.0874 0.0656 0.0656 0.0645 0.0080 0.0003
0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 3322.16727950
-Hartree energ DENC = -9580.06380469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 61.57112693
PAW double counting = 791562.68588527 -791146.18987990
entropy T*S EENTRO = -0.01824154
eigenvalues EBANDS = -6731.27500207
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5483.48871274 eV
energy without entropy = -5483.47047120 energy(sigma->0) = -5483.48263222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 87) ---------------------------------------
eigenvalue-minimisations : 1288
total energy-change (2. order) : 0.4625272E+04 (-0.1343911E+03)
number of electron 167.0723884 magnetization
augmentation part -2.2370792 magnetization
Broyden mixing:
rms(total) = 0.13602E+02 rms(broyden)= 0.13601E+02
rms(prec ) = 0.13931E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6660
2.3589 2.3589 1.9581 1.9581 1.7610 1.7610 1.4205 1.0065 1.0065 0.9941
0.6242 0.6242 0.8012 0.8012 0.7055 0.7055 0.6018 0.6018 0.6260 0.6260
0.4169 0.4169 0.2887 0.2887 0.3661 0.3263 0.3263 0.2923 0.2923 0.3239
0.3239 0.2962 0.1557 0.1557 0.0794 0.0794 0.1295 0.0612 0.0448 0.0069
0.0003 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 3322.16727950
-Hartree energ DENC = -9577.93806389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 65.11524907
PAW double counting = 767754.28090628 -767337.43882622
entropy T*S EENTRO = -0.00825104
eigenvalues EBANDS = -2112.02917370
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -858.21695624 eV
energy without entropy = -858.20870519 energy(sigma->0) = -858.21420589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 88) ---------------------------------------
eigenvalue-minimisations : 1444
total energy-change (2. order) :-0.3305242E+04 (-0.2445593E+03)
number of electron 169.3004443 magnetization
augmentation part -3.3742380 magnetization
Broyden mixing:
rms(total) = 0.18483E+02 rms(broyden)= 0.18483E+02
rms(prec ) = 0.18692E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6563
2.3535 2.3535 1.9671 1.9671 1.7528 1.7528 1.4238 1.0105 1.0105 1.0013
0.6416 0.6416 0.8047 0.8047 0.7415 0.7415 0.7085 0.7085 0.5408 0.5408
0.3995 0.3995 0.0930 0.2838 0.2838 0.3341 0.3341 0.3001 0.3001 0.3487
0.3124 0.3124 0.2955 0.0881 0.0881 0.1544 0.1544 0.0628 0.0576 0.0071
0.0003 0.0001 0.1457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 3322.16727950
-Hartree energ DENC = -9573.68919146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 61.58454580
PAW double counting = 764904.35576865 -764484.64335572
entropy T*S EENTRO = -0.01512368
eigenvalues EBANDS = -5420.85304897
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4163.45920210 eV
energy without entropy = -4163.44407843 energy(sigma->0) = -4163.45416088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 89) ---------------------------------------
eigenvalue-minimisations : 1344
total energy-change (2. order) : 0.3151910E+04 (-0.8551842E+02)
number of electron 169.0872886 magnetization
augmentation part -3.2406886 magnetization
Broyden mixing:
rms(total) = 0.11526E+02 rms(broyden)= 0.11525E+02
rms(prec ) = 0.11847E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6462
2.3512 2.3512 2.1177 1.8645 1.7213 1.7213 1.5298 1.0150 1.0150 0.9977
0.6534 0.6534 0.8083 0.8083 0.7293 0.7293 0.7094 0.7094 0.5309 0.5309
0.1288 0.3955 0.3955 0.2836 0.2836 0.3515 0.3515 0.3610 0.2888 0.2888
0.3011 0.2905 0.2905 0.2056 0.1505 0.1505 0.1041 0.1041 0.0857 0.0533
0.0105 0.0105 0.0001 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 3322.16727950
-Hartree energ DENC = -9554.53083654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 65.81798516
PAW double counting = 780490.67152585 -780071.70309426
entropy T*S EENTRO = 0.00133527
eigenvalues EBANDS = -2291.60747590
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1011.54935714 eV
energy without entropy = -1011.55069242 energy(sigma->0) = -1011.54980223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 90) ---------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) :-0.4876003E+04 (-0.3914309E+04)
number of electron 167.1546100 magnetization
augmentation part -4.0976754 magnetization
Broyden mixing:
rms(total) = 0.21455E+02 rms(broyden)= 0.21455E+02
rms(prec ) = 0.21654E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6261
2.2791 2.2791 2.1209 1.8462 1.5695 1.5695 1.4074 1.4074 0.8556 0.8556
0.6179 0.6179 0.6858 0.6858 0.5907 0.5907 0.4372 0.4372 0.4591 0.4591
0.3762 0.3762 0.2813 0.2813 0.3824 0.1090 0.3276 0.2656 0.1786 0.1786
0.1877 0.0933 0.0933 0.0648 0.0308 0.0308 0.0065 0.0065 0.0000 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 3322.16727950
-Hartree energ DENC = -9554.65276810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 65.37652188
PAW double counting = 780253.18269417 -779834.20934919
entropy T*S EENTRO = 0.00013142
eigenvalues EBANDS = -7167.05105487
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5887.55262143 eV
energy without entropy = -5887.55275284 energy(sigma->0) = -5887.55266523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 91) ---------------------------------------
eigenvalue-minimisations : 1412
total energy-change (2. order) : 0.3149459E+04 (-0.1790630E+03)
number of electron 162.4844189 magnetization
augmentation part -2.8180814 magnetization
Broyden mixing:
rms(total) = 0.85260E+01 rms(broyden)= 0.85238E+01
rms(prec ) = 0.88376E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6222
2.2954 2.2954 2.1214 1.7997 1.6036 1.6036 1.4017 1.4017 0.8711 0.8711
0.6051 0.6051 0.7058 0.7058 0.5694 0.5694 0.5186 0.5186 0.4332 0.4332
0.4017 0.4017 0.4216 0.2815 0.2815 0.1039 0.3018 0.3018 0.1868 0.1868
0.1038 0.1038 0.1813 0.1598 0.0684 0.0609 0.0199 0.0073 0.0073 0.0000
0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 3322.16727950
-Hartree energ DENC = -9527.49158299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 60.67243431
PAW double counting = 790499.87996385 -790077.75785583
entropy T*S EENTRO = 0.02041191
eigenvalues EBANDS = -4043.21811849
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2738.09354398 eV
energy without entropy = -2738.11395589 energy(sigma->0) = -2738.10034795
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 92) ---------------------------------------
eigenvalue-minimisations : 1296
total energy-change (2. order) :-0.1710327E+05 (-0.8522070E+03)
number of electron 162.4012214 magnetization
augmentation part -4.7649545 magnetization
Broyden mixing:
rms(total) = 0.13493E+02 rms(broyden)= 0.13492E+02
rms(prec ) = 0.13741E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6089
2.2948 2.2948 2.1164 1.8103 1.5419 1.5419 1.4433 1.4433 0.8874 0.8874
0.6204 0.6204 0.6906 0.6906 0.5993 0.5993 0.4967 0.4967 0.4091 0.4091
0.4024 0.4024 0.4269 0.2750 0.2750 0.1082 0.3013 0.3013 0.2029 0.2029
0.1844 0.1844 0.1034 0.1034 0.0304 0.0733 0.0657 0.0119 0.0119 0.0110
0.0003 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 3322.16727950
-Hartree energ DENC = -9506.24424094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 50.23262911
PAW double counting = 751842.93187631 -751419.71356750
entropy T*S EENTRO = -0.04604134
eigenvalues EBANDS = -21158.32184905
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -19841.35999014 eV
energy without entropy = -19841.31394880 energy(sigma->0) = -19841.34464303
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 93) ---------------------------------------
eigenvalue-minimisations : 1324
total energy-change (2. order) :-0.1014092E+05 (-0.2449125E+05)
number of electron 162.5352324 magnetization
augmentation part -4.8871896 magnetization
Broyden mixing:
rms(total) = 0.10576E+02 rms(broyden)= 0.10575E+02
rms(prec ) = 0.10880E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5989
2.3178 2.3178 2.1789 1.8070 1.5688 1.5688 1.4267 1.4267 0.8847 0.8847
0.6382 0.6382 0.7071 0.7071 0.6118 0.6118 0.4993 0.4993 0.4073 0.4073
0.3934 0.3934 0.4225 0.2665 0.2665 0.1071 0.2947 0.2947 0.1783 0.1783
0.2111 0.1504 0.1080 0.1080 0.1113 0.0359 0.0556 0.0292 0.0292 0.0024
0.0024 0.0024 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 3322.16727950
-Hartree energ DENC = -9509.28152022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 50.26609191
PAW double counting = 747826.68659762 -747403.69976554
entropy T*S EENTRO = -0.01606210
eigenvalues EBANDS = -31296.03865376
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -29982.28210883 eV
energy without entropy = -29982.26604673 energy(sigma->0) = -29982.27675479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 94) ---------------------------------------
eigenvalue-minimisations : 1436
total energy-change (2. order) :-0.5676851E+06 (-0.5884046E+06)
number of electron 157.2201525 magnetization
augmentation part -4.3207655 magnetization
Broyden mixing:
rms(total) = 0.24586E+02 rms(broyden)= 0.24585E+02
rms(prec ) = 0.24672E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5893
2.3255 2.3255 2.1972 1.8262 1.5468 1.5468 1.4219 1.4219 0.9062 0.9062
0.6399 0.6399 0.7013 0.7013 0.6277 0.6277 0.4961 0.4961 0.3990 0.3990
0.4305 0.3913 0.3913 0.2728 0.2728 0.2945 0.2945 0.1053 0.1902 0.1902
0.2147 0.1468 0.1468 0.1014 0.1014 0.0416 0.0416 0.0648 0.0511 0.0142
0.0142 0.0064 0.0001 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 3322.16727950
-Hartree energ DENC = -9504.68919003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 50.39459202
PAW double counting = 755743.86408644 -755321.24371804
entropy T*S EENTRO = -0.00508945
eigenvalues EBANDS = -598985.49815157
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -597667.37626737 eV
energy without entropy = -597667.37117792 energy(sigma->0) = -597667.37457089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 95) ---------------------------------------
eigenvalue-minimisations : 1360
total energy-change (2. order) : 0.5516639E+06 (-0.2262931E+05)
number of electron 155.1750350 magnetization
augmentation part -3.8861103 magnetization
Broyden mixing:
rms(total) = 0.78913E+01 rms(broyden)= 0.78907E+01
rms(prec ) = 0.80953E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5599
2.2278 2.2278 1.9175 1.7264 1.3650 1.3650 1.1859 0.8158 0.8158 0.8097
0.8097 0.6729 0.6729 0.4607 0.4607 0.4937 0.4937 0.5036 0.3913 0.3913
0.3977 0.3643 0.1945 0.1945 0.0895 0.2089 0.2089 0.0496 0.0496 0.1535
0.1535 0.0788 0.0788 0.0756 0.0756 0.0917 0.1216 0.0039 0.0000 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 3322.16727950
-Hartree energ DENC = -9497.80863185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 40.00487427
PAW double counting = 764611.81098735 -764189.00658296
entropy T*S EENTRO = 0.01748242
eigenvalues EBANDS = -47318.29826635
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -46003.47893385 eV
energy without entropy = -46003.49641628 energy(sigma->0) = -46003.48476133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 96) ---------------------------------------
eigenvalue-minimisations : 1404
total energy-change (2. order) :-0.1950266E+05 (-0.5818956E+05)
number of electron 156.9376135 magnetization
augmentation part -4.7050994 magnetization
Broyden mixing:
rms(total) = 0.98755E+01 rms(broyden)= 0.98748E+01
rms(prec ) = 0.10302E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5591
2.2673 2.1783 1.9787 1.7261 1.3651 1.3651 1.1825 0.8596 0.8596 0.8112
0.8112 0.6967 0.6967 0.4640 0.4640 0.4886 0.4886 0.5062 0.4262 0.4262
0.3978 0.3583 0.3018 0.3018 0.1966 0.1966 0.0889 0.1674 0.1674 0.0401
0.0401 0.0685 0.0685 0.1244 0.1244 0.0744 0.0744 0.0663 0.0045 0.0000
0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 3322.16727950
-Hartree energ DENC = -9491.51404408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 35.59939214
PAW double counting = 835788.67547295 -835370.32103814
entropy T*S EENTRO = -0.01632565
eigenvalues EBANDS = -66818.36439101
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65506.13973051 eV
energy without entropy = -65506.12340486 energy(sigma->0) = -65506.13428863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 97) ---------------------------------------
eigenvalue-minimisations : 1316
total energy-change (2. order) : 0.5679854E+05 (-0.3563074E+03)
number of electron 159.3815927 magnetization
augmentation part -6.3172873 magnetization
Broyden mixing:
rms(total) = 0.79972E+01 rms(broyden)= 0.79963E+01
rms(prec ) = 0.85876E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5572
2.2421 2.2421 1.9499 1.7365 1.3708 1.3708 1.1750 0.8188 0.8188 0.8558
0.8558 0.7055 0.7055 0.5194 0.5194 0.5017 0.5017 0.4239 0.4239 0.4341
0.4341 0.3995 0.3197 0.3197 0.2073 0.2073 0.1960 0.1257 0.1257 0.0890
0.0575 0.0575 0.1295 0.1295 0.1079 0.1079 0.0755 0.0755 0.0626 0.0037
0.0003 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 3322.16727950
-Hartree energ DENC = -9519.75460847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 40.73823003
PAW double counting = 855836.15678064 -855418.80601897
entropy T*S EENTRO = 0.01656395
eigenvalues EBANDS = -9995.74868030
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -8707.59652985 eV
energy without entropy = -8707.61309380 energy(sigma->0) = -8707.60205117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 98) ---------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.3786354E+06 (-0.1815958E+06)
number of electron 161.2927899 magnetization
augmentation part -5.5017775 magnetization
Broyden mixing:
rms(total) = 0.21174E+02 rms(broyden)= 0.21173E+02
rms(prec ) = 0.21456E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5478
2.2459 2.2459 1.9546 1.7289 1.4081 1.4081 1.1482 0.8513 0.8513 0.8409
0.8409 0.6846 0.6846 0.5367 0.5367 0.5027 0.5027 0.4276 0.4276 0.4699
0.3956 0.3956 0.3246 0.3246 0.2174 0.2174 0.1576 0.1576 0.0888 0.1475
0.1475 0.1450 0.0439 0.0388 0.0388 0.0915 0.0915 0.0784 0.0784 0.0722
0.0038 0.0003 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 3322.16727950
-Hartree energ DENC = -9541.19298073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 46.58566061
PAW double counting = 845323.94846688 -844905.89724862
entropy T*S EENTRO = -0.03237586
eigenvalues EBANDS = -388616.20240107
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387342.98967553 eV
energy without entropy = -387342.95729967 energy(sigma->0) = -387342.97888357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 99) ---------------------------------------
eigenvalue-minimisations : 1344
total energy-change (2. order) : 0.1852572E+06 (-0.1102519E+06)
number of electron 157.4203593 magnetization
augmentation part -5.0667333 magnetization
Broyden mixing:
rms(total) = 0.27431E+02 rms(broyden)= 0.27430E+02
rms(prec ) = 0.27514E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5384
2.2698 2.2001 1.9565 1.7632 1.4088 1.4088 1.1501 0.8516 0.8516 0.8419
0.8419 0.6869 0.6869 0.5294 0.5294 0.5037 0.5037 0.5170 0.4398 0.4398
0.3565 0.3565 0.3402 0.3402 0.2174 0.2174 0.1477 0.1477 0.0939 0.0560
0.0560 0.0549 0.0957 0.0957 0.1457 0.1457 0.1433 0.1093 0.0716 0.0716
0.0430 0.0040 0.0003 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 3322.16727950
-Hartree energ DENC = -9546.99732113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 50.59013070
PAW double counting = 850984.65537724 -850566.32640959
entropy T*S EENTRO = 0.00211470
eigenvalues EBANDS = -203357.50762384
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -202085.78252865 eV
energy without entropy = -202085.78464335 energy(sigma->0) = -202085.78323355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 100) ---------------------------------------
eigenvalue-minimisations : 1368
total energy-change (2. order) :-0.1044465E+07 (-0.1138291E+07)
number of electron 157.4938646 magnetization
augmentation part -4.4459059 magnetization
Broyden mixing:
rms(total) = 0.34376E+02 rms(broyden)= 0.34376E+02
rms(prec ) = 0.34462E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5265
2.2349 2.1572 1.9130 1.4162 1.4162 1.0708 1.0708 1.0081 0.8332 0.8332
0.8479 0.5371 0.5371 0.5813 0.4613 0.4613 0.3338 0.3338 0.4105 0.4105
0.3207 0.3207 0.3388 0.0883 0.1537 0.1537 0.1633 0.1089 0.1089 0.0444
0.0444 0.0806 0.0604 0.0604 0.0380 0.0472 0.0472 0.0128 0.0003 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 3322.16727950
-Hartree energ DENC = -9553.24525767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 43.66411499
PAW double counting = 846279.96957604 -845861.36970176
entropy T*S EENTRO = 0.00344375
eigenvalues EBANDS = -1247809.15782906
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1246550.33445043 eV
energy without entropy = -1246550.33789418 energy(sigma->0) = -1246550.33559835
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 101) ---------------------------------------
eigenvalue-minimisations : 1364
total energy-change (2. order) : 0.1231089E+07 (-0.1143665E+05)
number of electron 158.7978695 magnetization
augmentation part -5.8823419 magnetization
Broyden mixing:
rms(total) = 0.41109E+02 rms(broyden)= 0.41109E+02
rms(prec ) = 0.41187E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5243
2.2253 2.1266 1.9328 1.4303 1.4303 1.1165 1.1165 1.0158 0.8215 0.8215
0.8304 0.6447 0.5336 0.5336 0.4642 0.4642 0.3930 0.3930 0.3375 0.3375
0.3581 0.3581 0.3386 0.1730 0.1730 0.1857 0.1616 0.1121 0.1121 0.0821
0.0535 0.0535 0.0819 0.0819 0.0658 0.0465 0.0465 0.0380 0.0062 0.0003
0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 3322.16727950
-Hartree energ DENC = -9487.50195564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 41.96797426
PAW double counting = 872709.34084284 -872289.58386797
entropy T*S EENTRO = -0.02546153
eigenvalues EBANDS = -16785.57533845
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15461.57660321 eV
energy without entropy = -15461.55114168 energy(sigma->0) = -15461.56811604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 102) ---------------------------------------
eigenvalue-minimisations : 1264
total energy-change (2. order) : 0.1172962E+05 (-0.6109583E+03)
number of electron 152.7966938 magnetization
augmentation part -5.6381688 magnetization
Broyden mixing:
rms(total) = 0.10261E+02 rms(broyden)= 0.10259E+02
rms(prec ) = 0.10439E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5231
2.2494 2.1810 1.8550 1.4402 1.4402 1.1943 1.1943 1.0128 0.7698 0.7698
0.8310 0.6384 0.5136 0.5136 0.4817 0.4817 0.3864 0.3864 0.3850 0.3850
0.3594 0.3594 0.3551 0.2477 0.2477 0.1807 0.1807 0.1614 0.1122 0.1122
0.0814 0.0543 0.0543 0.0766 0.0766 0.0683 0.0450 0.0450 0.0379 0.0056
0.0003 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 3322.16727950
-Hartree energ DENC = -9543.78481197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 46.29791042
PAW double counting = 868154.81707780 -867733.91554293
entropy T*S EENTRO = -0.01141193
eigenvalues EBANDS = -5005.15725284
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3731.95282819 eV
energy without entropy = -3731.94141626 energy(sigma->0) = -3731.94902421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 103) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) :-0.2038721E+06 (-0.1031976E+06)
number of electron 160.3604366 magnetization
augmentation part -5.7913831 magnetization
Broyden mixing:
rms(total) = 0.97914E+01 rms(broyden)= 0.97871E+01
rms(prec ) = 0.10311E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5142
2.2269 2.1911 1.8593 1.4219 1.4219 1.1910 1.1910 1.0162 0.8379 0.7667
0.7667 0.7105 0.5100 0.5100 0.4863 0.4863 0.4365 0.4365 0.2856 0.2856
0.3267 0.3267 0.3646 0.3646 0.3465 0.1788 0.1788 0.1602 0.0845 0.1094
0.1094 0.0869 0.0869 0.0486 0.0486 0.0381 0.0553 0.0553 0.0683 0.0227
0.0123 0.0000 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 3322.16727950
-Hartree energ DENC = -9527.33665589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 35.14315715
PAW double counting = 942402.60842843 -941981.37220748
entropy T*S EENTRO = -0.02871018
eigenvalues EBANDS = -208882.91555343
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -207604.10033813 eV
energy without entropy = -207604.07162796 energy(sigma->0) = -207604.09076807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 104) ---------------------------------------
eigenvalue-minimisations : 1284
total energy-change (2. order) : 0.2022212E+06 (-0.4020497E+03)
number of electron 153.0979377 magnetization
augmentation part -5.6002072 magnetization
Broyden mixing:
rms(total) = 0.73547E+01 rms(broyden)= 0.73485E+01
rms(prec ) = 0.78822E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5159
2.2290 2.2290 1.8129 1.4476 1.3558 1.3558 1.1174 1.1174 0.8479 0.7671
0.7671 0.7756 0.5546 0.5546 0.5159 0.5159 0.4399 0.4399 0.2828 0.2828
0.3371 0.3371 0.4024 0.3407 0.3407 0.1511 0.1511 0.1645 0.1473 0.1473
0.0825 0.1069 0.1069 0.0492 0.0492 0.0893 0.0893 0.0386 0.0688 0.0407
0.0407 0.0074 0.0003 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 3322.16727950
-Hartree energ DENC = -9541.82516573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 49.65379632
PAW double counting = 958586.66108080 -958165.70336397
entropy T*S EENTRO = -0.01471081
eigenvalues EBANDS = -6661.49581201
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5382.92297214 eV
energy without entropy = -5382.90826133 energy(sigma->0) = -5382.91806853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 105) ---------------------------------------
eigenvalue-minimisations : 1108
total energy-change (2. order) :-0.4611822E+06 (-0.3614026E+06)
number of electron 155.6331377 magnetization
augmentation part -4.9154568 magnetization
Broyden mixing:
rms(total) = 0.13412E+02 rms(broyden)= 0.13411E+02
rms(prec ) = 0.13482E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4896
2.2300 2.0174 1.7722 1.6244 1.0860 1.0860 1.0651 1.0158 1.0158 0.6118
0.6118 0.4892 0.4892 0.4045 0.4045 0.4108 0.3754 0.3754 0.2222 0.2222
0.2834 0.2205 0.2205 0.1856 0.1856 0.0826 0.1809 0.0468 0.0386 0.0386
0.1156 0.0860 0.0860 0.0292 0.0292 0.0001 0.0680 0.0680 0.0781 0.0095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 3322.16727950
-Hartree energ DENC = -9519.42414553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 35.03335687
PAW double counting = 985759.28852672 -985335.04207462
entropy T*S EENTRO = 0.02869597
eigenvalues EBANDS = -467854.76500249
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -466565.07943981 eV
energy without entropy = -466565.10813578 energy(sigma->0) = -466565.08900513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 106) ---------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) : 0.3509710E+06 (-0.1097361E+06)
number of electron 156.6525309 magnetization
augmentation part -7.1660956 magnetization
Broyden mixing:
rms(total) = 0.10604E+03 rms(broyden)= 0.10604E+03
rms(prec ) = 0.10605E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4799
2.1966 1.8642 1.8642 1.7389 1.1096 1.1096 1.1244 0.9511 0.8918 0.6836
0.6836 0.4277 0.4277 0.4013 0.4013 0.1727 0.3575 0.3485 0.3060 0.3060
0.2217 0.2217 0.2277 0.2277 0.2298 0.2298 0.0867 0.1473 0.1077 0.1077
0.1199 0.0449 0.0413 0.0413 0.0317 0.0317 0.0748 0.0543 0.0543 0.0001
0.0096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 3322.16727950
-Hartree energ DENC = -9544.93610108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 40.08011763
PAW double counting = 945068.13944014 -944641.03145216
entropy T*S EENTRO = -0.03282065
eigenvalues EBANDS = -116866.10382988
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -115594.08344274 eV
energy without entropy = -115594.05062209 energy(sigma->0) = -115594.07250252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 107) ---------------------------------------
eigenvalue-minimisations : 1128
total energy-change (2. order) :-0.1638120E+06 (-0.1491812E+06)
number of electron 164.4466546 magnetization
augmentation part -7.6770920 magnetization
Broyden mixing:
rms(total) = 0.17920E+03 rms(broyden)= 0.17920E+03
rms(prec ) = 0.17921E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4701
2.1924 1.8743 1.8743 1.7231 1.1265 1.1265 1.1104 0.9935 0.8732 0.6832
0.6832 0.4365 0.4365 0.4162 0.4162 0.3850 0.1606 0.3303 0.2717 0.2717
0.2956 0.2027 0.2027 0.2285 0.2285 0.1904 0.1515 0.1515 0.0776 0.0953
0.0953 0.0463 0.0422 0.0422 0.0419 0.0419 0.0777 0.0777 0.0083 0.0001
0.0303 0.0303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 3322.16727950
-Hartree energ DENC = -9532.30734669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 41.74084142
PAW double counting = 915253.76516458 -914828.19161491
entropy T*S EENTRO = 0.00799651
eigenvalues EBANDS = -280690.91387784
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -279406.09763365 eV
energy without entropy = -279406.10563017 energy(sigma->0) = -279406.10029916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 108) ---------------------------------------
eigenvalue-minimisations : 1300
total energy-change (2. order) : 0.8369593E+05 (-0.1430467E+06)
number of electron 160.0756429 magnetization
augmentation part -22.4853793 magnetization
Broyden mixing:
rms(total) = 0.34099E+04 rms(broyden)= 0.34099E+04
rms(prec ) = 0.34099E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4686
2.2495 1.9359 1.9359 1.7305 1.0947 1.0947 1.1264 0.9766 0.8286 0.7035
0.7035 0.4887 0.4887 0.4394 0.4394 0.3833 0.2822 0.2822 0.3304 0.3304
0.1670 0.2297 0.2297 0.2040 0.2040 0.1334 0.1334 0.0774 0.1805 0.1394
0.1394 0.0469 0.0455 0.0455 0.0845 0.0845 0.0537 0.0537 0.0214 0.0214
0.0090 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 3322.16727950
-Hartree energ DENC = -9532.24836107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 56.91107706
PAW double counting = 915663.53154072 -915237.97262097
entropy T*S EENTRO = 0.02355426
eigenvalues EBANDS = -197010.21191785
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -195710.16552458 eV
energy without entropy = -195710.18907884 energy(sigma->0) = -195710.17337600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 109) ---------------------------------------
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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 = 9 2 16 |
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| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
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