vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.01.09 20:04:58
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 0.907 0.795 0.576- 16 1.24 15 2.47
2 0.204 0.121 0.292- 11 0.76 14 0.80 9 2.48
3 0.682 0.056 0.889- 7 1.51 33 1.71 27 1.91 8 2.63
4 0.489 0.257 0.011- 20 1.40
5 0.677 0.810 0.951-
6 0.117 0.443 0.215- 13 1.92
7 0.763 0.020 0.699- 27 1.12 3 1.51 8 1.95 18 2.13
8 0.001 0.048 0.712- 44 1.62 7 1.95 12 2.36 3 2.63
9 0.912 0.149 0.434- 23 1.34 11 2.25 2 2.48
10 0.281 0.897 0.195-
11 0.196 0.149 0.325- 2 0.76 14 1.55 9 2.25
12 0.239 0.997 0.575- 44 1.00 8 2.36
13 0.283 0.491 0.075- 31 0.90 6 1.92
14 0.229 0.090 0.269- 2 0.80 11 1.55
15 0.927 0.698 0.516- 29 1.34 1 2.47
16 0.044 0.816 0.510- 1 1.24
17 0.699 0.672 0.138- 29 1.61 41 1.71
18 0.613 0.959 0.535- 38 1.16 27 1.26 7 2.13
19 0.342 0.722 0.303- 35 1.56
20 0.552 0.283 0.223- 4 1.40 24 2.43
21 0.857 0.913 0.832-
22 0.409 0.457 0.630- 31 2.16
23 0.762 0.176 0.457- 9 1.34 28 1.60
24 0.825 0.316 0.387- 20 2.43
25 0.916 0.497 0.556-
26 0.144 0.235 0.545-
27 0.639 0.997 0.680- 7 1.12 18 1.26 3 1.91
28 0.764 0.221 0.245- 23 1.60
29 0.876 0.682 0.291- 15 1.34 17 1.61
30 0.492 0.585 0.828-
31 0.380 0.496 0.984- 13 0.90 22 2.16
32 0.644 0.384 0.700-
33 0.585 0.088 0.648- 3 1.71
34 0.891 0.590 0.209-
35 0.322 0.713 0.587- 19 1.56
36 0.924 0.226 0.940-
37 0.598 0.515 0.182-
38 0.518 0.939 0.673- 18 1.16
39 0.284 0.394 0.969-
40 0.356 0.352 0.557-
41 0.480 0.663 0.083- 17 1.71
42 0.201 0.959 0.105-
43 0.499 0.408 0.405-
44 0.119 0.997 0.646- 12 1.00 8 1.62
-----------------------------------------------------------------------------
| |
| 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)
0.906620880 0.794821110 0.575608680
0.204168270 0.120568530 0.291820090
0.682300820 0.056400020 0.888652850
0.489344930 0.257212500 0.011346300
0.676666150 0.810212720 0.951173480
0.116739150 0.443284210 0.215143380
0.763376400 0.020148970 0.699224570
0.000773670 0.047738770 0.712029670
0.912335580 0.149433710 0.433766850
0.281203290 0.897215790 0.195377170
0.195988290 0.149409730 0.325266550
0.239091060 0.996598120 0.575364910
0.283156440 0.491420460 0.074858210
0.228580850 0.090238040 0.268719710
0.926929700 0.698321870 0.516434370
0.044290940 0.816053190 0.510341450
0.698932300 0.671620040 0.137803240
0.612953300 0.958840960 0.534674830
0.341700950 0.722417870 0.303247770
0.551675320 0.282805180 0.223091060
0.857123870 0.912819360 0.831894440
0.408560980 0.457323900 0.630492860
0.762355500 0.176484910 0.456625010
0.825440200 0.316258580 0.386806140
0.916171380 0.497113450 0.555531200
0.144045810 0.234858160 0.545018050
0.639476020 0.997057720 0.679653370
0.763610090 0.220501220 0.244513320
0.875692400 0.682487710 0.290947650
0.492135720 0.585220290 0.827701270
0.380112070 0.495576130 0.983727080
0.643573230 0.383557180 0.699710040
0.585079020 0.088311820 0.647840330
0.891087740 0.589854730 0.209188710
0.321615630 0.712769050 0.586679220
0.924448880 0.225761970 0.939974550
0.597572810 0.515110570 0.181743060
0.518004870 0.938537630 0.673032040
0.283588010 0.393597090 0.969225610
0.356491470 0.352247010 0.557438350
0.480449280 0.662907920 0.083234850
0.200702130 0.959060120 0.104909900
0.499493340 0.407634380 0.405355350
0.119116890 0.996813050 0.646390800
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)
0.90662088 0.79482111 0.57560868
0.20416827 0.12056853 0.29182009
0.68230082 0.05640002 0.88865285
0.48934493 0.25721250 0.01134630
0.67666615 0.81021272 0.95117348
0.11673915 0.44328421 0.21514338
0.76337640 0.02014897 0.69922457
0.00077367 0.04773877 0.71202967
0.91233558 0.14943371 0.43376685
0.28120329 0.89721579 0.19537717
0.19598829 0.14940973 0.32526655
0.23909106 0.99659812 0.57536491
0.28315644 0.49142046 0.07485821
0.22858085 0.09023804 0.26871971
0.92692970 0.69832187 0.51643437
0.04429094 0.81605319 0.51034145
0.69893230 0.67162004 0.13780324
0.61295330 0.95884096 0.53467483
0.34170095 0.72241787 0.30324777
0.55167532 0.28280518 0.22309106
0.85712387 0.91281936 0.83189444
0.40856098 0.45732390 0.63049286
0.76235550 0.17648491 0.45662501
0.82544020 0.31625858 0.38680614
0.91617138 0.49711345 0.55553120
0.14404581 0.23485816 0.54501805
0.63947602 0.99705772 0.67965337
0.76361009 0.22050122 0.24451332
0.87569240 0.68248771 0.29094765
0.49213572 0.58522029 0.82770127
0.38011207 0.49557613 0.98372708
0.64357323 0.38355718 0.69971004
0.58507902 0.08831182 0.64784033
0.89108774 0.58985473 0.20918871
0.32161563 0.71276905 0.58667922
0.92444888 0.22576197 0.93997455
0.59757281 0.51511057 0.18174306
0.51800487 0.93853763 0.67303204
0.28358801 0.39359709 0.96922561
0.35649147 0.35224701 0.55743835
0.48044928 0.66290792 0.08323485
0.20070213 0.95906012 0.10490990
0.49949334 0.40763438 0.40535535
0.11911689 0.99681305 0.64639080
position of ions in cartesian coordinates (Angst):
6.94752647 20.12979840 3.11901046
1.56456187 3.05354270 1.58126509
5.22853941 1.42839819 4.81528099
3.74989913 6.51421522 0.06148140
5.18536037 20.51960939 5.15405715
0.89458378 11.22670456 1.16578237
5.84982969 0.51029684 3.78883923
0.00592871 1.20904164 3.85822533
6.99131878 3.78458803 2.35042207
2.15488893 22.72306654 1.05867659
1.50187787 3.78398070 1.76249909
1.83217870 25.24004331 3.11768956
2.16985612 12.44581285 0.40562894
1.75163791 2.28538665 1.45609268
7.10315498 17.68583934 2.79836677
0.33940590 20.66752630 2.76535149
5.35598811 17.00958346 0.74670477
4.69712243 24.28379792 2.89720507
2.61848855 18.29609946 1.64318746
4.22754314 7.16238055 1.20884791
6.56822593 23.11824568 4.50772817
3.13084365 11.58227656 3.41640753
5.84200643 4.46969213 2.47428198
6.32543080 8.00962805 2.09595935
7.02071290 12.58999466 3.01021803
1.10383745 5.94806473 2.95325116
4.90036869 25.25168323 3.68279014
5.85162048 5.58445800 1.32492721
6.71051843 17.28482024 1.57653766
3.77128524 14.82140611 4.48500693
2.91283680 12.55106018 5.33045307
4.93176602 9.71404585 3.79146981
4.48351904 2.23660282 3.51040705
6.82849446 14.93877886 1.13351622
2.46457273 18.05173151 3.17899762
7.08414421 5.71769280 5.09337430
4.57926020 13.04579332 0.98479840
3.96952312 23.76959172 3.64691160
2.17316328 9.96831862 5.25187497
2.73182978 8.92107822 3.02055217
3.68173088 16.78893856 0.45101886
1.53800049 24.28934841 0.56846793
3.82766741 10.32382983 2.19647066
0.91280464 25.24548667 3.50255258
--------------------------------------------------------------------------------------------------------
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 107432. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4316. kBytes
fftplans : 10406. kBytes
grid : 28949. kBytes
one-center: 135. kBytes
wavefun : 33626. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 17
(NGX = 80 NGY =252 NGZ = 56)
gives a total of 35275 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 168.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1443
Maximum index for augmentation-charges 1114 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.174
Maximum number of real-space cells 3x 1x 5
Maximum number of reciprocal cells 2x 6x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) : 0.1350888E+04 (-0.5907126E+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 = -1145.21479779
-Hartree energ DENC = -4712.65956844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 45.54696627
PAW double counting = 5642.42690935 -5222.73511433
entropy T*S EENTRO = 0.01727390
eigenvalues EBANDS = -284.12787529
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1350.88771744 eV
energy without entropy = 1350.87044354 energy(sigma->0) = 1350.88195948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1184
total energy-change (2. order) :-0.1038062E+04 (-0.1000010E+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 = -1145.21479779
-Hartree energ DENC = -4712.65956844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 45.54696627
PAW double counting = 5642.42690935 -5222.73511433
entropy T*S EENTRO = 0.00881875
eigenvalues EBANDS = -1322.18142078
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 312.82571680 eV
energy without entropy = 312.81689805 energy(sigma->0) = 312.82277722
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1224
total energy-change (2. order) :-0.1820212E+03 (-0.1757941E+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 = -1145.21479779
-Hartree energ DENC = -4712.65956844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 45.54696627
PAW double counting = 5642.42690935 -5222.73511433
entropy T*S EENTRO = 0.00890831
eigenvalues EBANDS = -1504.20266100
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 130.80456615 eV
energy without entropy = 130.79565784 energy(sigma->0) = 130.80159671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) :-0.9954261E+01 (-0.9810635E+01)
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 = -1145.21479779
-Hartree energ DENC = -4712.65956844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 45.54696627
PAW double counting = 5642.42690935 -5222.73511433
entropy T*S EENTRO = 0.01532676
eigenvalues EBANDS = -1514.16334060
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 120.85030499 eV
energy without entropy = 120.83497824 energy(sigma->0) = 120.84519607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1224
total energy-change (2. order) :-0.3395246E+00 (-0.3377890E+00)
number of electron 168.0000023 magnetization
augmentation part 1.0501729 magnetization
Broyden mixing:
rms(total) = 0.63375E+02 rms(broyden)= 0.63374E+02
rms(prec ) = 0.63471E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1145.21479779
-Hartree energ DENC = -4712.65956844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 45.54696627
PAW double counting = 5642.42690935 -5222.73511433
entropy T*S EENTRO = 0.01440141
eigenvalues EBANDS = -1514.50193986
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 120.51078039 eV
energy without entropy = 120.49637897 energy(sigma->0) = 120.50597991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1516
total energy-change (2. order) :-0.1578097E+03 (-0.2049491E+03)
number of electron 168.0000070 magnetization
augmentation part -1.9952908 magnetization
Broyden mixing:
rms(total) = 0.18060E+02 rms(broyden)= 0.18059E+02
rms(prec ) = 0.21575E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8102
0.8102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1145.21479779
-Hartree energ DENC = -5285.94440066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 69.14237082
PAW double counting = 430477.20774131 -430069.08765412
entropy T*S EENTRO = -0.01992248
eigenvalues EBANDS = -1111.01620670
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -37.29894585 eV
energy without entropy = -37.27902337 energy(sigma->0) = -37.29230502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1684
total energy-change (2. order) :-0.1018904E+04 (-0.2122235E+04)
number of electron 167.9999946 magnetization
augmentation part 0.0823049 magnetization
Broyden mixing:
rms(total) = 0.23892E+02 rms(broyden)= 0.23891E+02
rms(prec ) = 0.31336E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6488
0.9754 0.3223
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1145.21479779
-Hartree energ DENC = -4620.83666154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 59.24246907
PAW double counting = 300047.71122105 -299638.26582189
entropy T*S EENTRO = 0.00650868
eigenvalues EBANDS = -2786.47945815
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1056.20261681 eV
energy without entropy = -1056.20912549 energy(sigma->0) = -1056.20478637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1396
total energy-change (2. order) : 0.1285527E+04 (-0.5711035E+03)
number of electron 167.9999991 magnetization
augmentation part 1.2881766 magnetization
Broyden mixing:
rms(total) = 0.28700E+02 rms(broyden)= 0.28700E+02
rms(prec ) = 0.29518E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5894
1.2051 0.2815 0.2815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1145.21479779
-Hartree energ DENC = -4732.01432021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 49.97923539
PAW double counting = 368111.77187099 -367701.24868826
entropy T*S EENTRO = -0.00159975
eigenvalues EBANDS = -1381.58148872
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 229.32413541 eV
energy without entropy = 229.32573516 energy(sigma->0) = 229.32466866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1216
total energy-change (2. order) :-0.5200944E+02 (-0.1381037E+03)
number of electron 168.0000006 magnetization
augmentation part 1.8323222 magnetization
Broyden mixing:
rms(total) = 0.21981E+02 rms(broyden)= 0.21981E+02
rms(prec ) = 0.22256E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5734
1.2833 0.4080 0.3011 0.3011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1145.21479779
-Hartree energ DENC = -4759.05498255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 51.90469132
PAW double counting = 457311.96825690 -456902.47032866
entropy T*S EENTRO = -0.00769272
eigenvalues EBANDS = -1407.44437643
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 177.31469383 eV
energy without entropy = 177.32238655 energy(sigma->0) = 177.31725807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) :-0.3145733E+00 (-0.2384459E+02)
number of electron 168.0000013 magnetization
augmentation part 1.8029452 magnetization
Broyden mixing:
rms(total) = 0.17681E+02 rms(broyden)= 0.17681E+02
rms(prec ) = 0.18042E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5122
1.3886 0.3990 0.3246 0.3246 0.1242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1145.21479779
-Hartree energ DENC = -4857.93802631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 55.22978417
PAW double counting = 488351.85637926 -487943.53511636
entropy T*S EENTRO = 0.02319577
eigenvalues EBANDS = -1311.05522201
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 177.00012050 eV
energy without entropy = 176.97692473 energy(sigma->0) = 176.99238858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1064
total energy-change (2. order) :-0.2510816E+02 (-0.6260552E+01)
number of electron 168.0000016 magnetization
augmentation part 1.8749168 magnetization
Broyden mixing:
rms(total) = 0.15955E+02 rms(broyden)= 0.15955E+02
rms(prec ) = 0.16811E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4614
1.4224 0.3792 0.3226 0.3226 0.1607 0.1607
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1145.21479779
-Hartree energ DENC = -4876.31358951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 55.44138812
PAW double counting = 511721.95627870 -511313.83685313
entropy T*S EENTRO = 0.00028766
eigenvalues EBANDS = -1317.77467771
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 151.89196011 eV
energy without entropy = 151.89167245 energy(sigma->0) = 151.89186422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) : 0.6305218E+00 (-0.6894555E+00)
number of electron 168.0000015 magnetization
augmentation part 1.9258403 magnetization
Broyden mixing:
rms(total) = 0.15215E+02 rms(broyden)= 0.15215E+02
rms(prec ) = 0.16104E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3991
1.3459 0.4025 0.3025 0.3025 0.1526 0.1526 0.1351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1145.21479779
-Hartree energ DENC = -4875.97775408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 55.45655658
PAW double counting = 511300.52030672 -510892.39895579
entropy T*S EENTRO = 0.00258611
eigenvalues EBANDS = -1317.49938361
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 152.52248192 eV
energy without entropy = 152.51989580 energy(sigma->0) = 152.52161988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1304
total energy-change (2. order) : 0.1352483E+02 (-0.9737938E+00)
number of electron 168.0000014 magnetization
augmentation part 1.7676174 magnetization
Broyden mixing:
rms(total) = 0.15357E+02 rms(broyden)= 0.15357E+02
rms(prec ) = 0.16040E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3826
1.3586 0.4010 0.2925 0.2925 0.1867 0.1867 0.1713 0.1713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1145.21479779
-Hartree energ DENC = -4893.32822069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 56.30480161
PAW double counting = 481010.37095292 -480602.35920540
entropy T*S EENTRO = 0.04526553
eigenvalues EBANDS = -1287.40541208
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 166.04730787 eV
energy without entropy = 166.00204234 energy(sigma->0) = 166.03221936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.1923656E+01 (-0.2200537E+00)
number of electron 168.0000014 magnetization
augmentation part 1.7046596 magnetization
Broyden mixing:
rms(total) = 0.15199E+02 rms(broyden)= 0.15199E+02
rms(prec ) = 0.15875E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4817
1.4128 0.4077 0.5014 0.5014 0.3402 0.3402 0.3365 0.2478 0.2478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1145.21479779
-Hartree energ DENC = -4890.71785376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 56.20381475
PAW double counting = 503383.50974579 -502975.52076531
entropy T*S EENTRO = 0.02870026
eigenvalues EBANDS = -1291.79911584
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 164.12365187 eV
energy without entropy = 164.09495161 energy(sigma->0) = 164.11408511
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1160
total energy-change (2. order) : 0.1668041E+01 (-0.1947504E+01)
number of electron 168.0000020 magnetization
augmentation part 1.4209104 magnetization
Broyden mixing:
rms(total) = 0.17149E+02 rms(broyden)= 0.17149E+02
rms(prec ) = 0.17873E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5035
1.4600 0.6314 0.6314 0.4668 0.3422 0.3422 0.3932 0.2863 0.2863 0.1951
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1145.21479779
-Hartree energ DENC = -4916.20826427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 57.76725962
PAW double counting = 407601.98714616 -407194.20126455
entropy T*S EENTRO = 0.01690765
eigenvalues EBANDS = -1265.98921721
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 165.79169337 eV
energy without entropy = 165.77478572 energy(sigma->0) = 165.78605749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1160
total energy-change (2. order) : 0.2084753E+02 (-0.4404456E+01)
number of electron 168.0000024 magnetization
augmentation part 0.8824962 magnetization
Broyden mixing:
rms(total) = 0.24637E+02 rms(broyden)= 0.24637E+02
rms(prec ) = 0.24856E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4587
1.4587 0.6264 0.6264 0.4637 0.3423 0.3423 0.3936 0.2874 0.2874 0.1961
0.0213
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1145.21479779
-Hartree energ DENC = -4946.74405657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 60.21174644
PAW double counting = 283224.44760207 -282817.29618274
entropy T*S EENTRO = 0.04979463
eigenvalues EBANDS = -1216.44880928
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 186.63922052 eV
energy without entropy = 186.58942589 energy(sigma->0) = 186.62262231
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) :-0.2242640E+01 (-0.7792889E+00)
number of electron 168.0000024 magnetization
augmentation part 0.7495225 magnetization
Broyden mixing:
rms(total) = 0.26719E+02 rms(broyden)= 0.26719E+02
rms(prec ) = 0.26906E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5082
1.4696 0.7353 0.7353 0.5165 0.3709 0.3709 0.3489 0.3489 0.3808 0.3075
0.3075 0.2060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1145.21479779
-Hartree energ DENC = -4946.35935442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 60.44629694
PAW double counting = 262881.06997796 -262473.97219898
entropy T*S EENTRO = 0.04130154
eigenvalues EBANDS = -1219.24856879
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 184.39658023 eV
energy without entropy = 184.35527869 energy(sigma->0) = 184.38281305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1212
total energy-change (2. order) :-0.4620718E+02 (-0.9081011E+01)
number of electron 168.0000041 magnetization
augmentation part -1.3412679 magnetization
Broyden mixing:
rms(total) = 0.37109E+02 rms(broyden)= 0.37109E+02
rms(prec ) = 0.37262E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4748
1.4731 0.7016 0.7016 0.5181 0.4006 0.4006 0.3502 0.3502 0.3892 0.3076
0.3076 0.2060 0.0664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1145.21479779
-Hartree energ DENC = -5021.70895454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 66.00538795
PAW double counting = 126657.54143379 -126251.22735599
entropy T*S EENTRO = -0.01155744
eigenvalues EBANDS = -1194.82867848
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 138.18940127 eV
energy without entropy = 138.20095871 energy(sigma->0) = 138.19325375
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) : 0.1070906E+02 (-0.1313482E+01)
number of electron 168.0000039 magnetization
augmentation part -1.0559692 magnetization
Broyden mixing:
rms(total) = 0.36613E+02 rms(broyden)= 0.36613E+02
rms(prec ) = 0.36769E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4509
1.4720 0.6841 0.6841 0.5213 0.4228 0.4228 0.3514 0.3514 0.3919 0.3072
0.3072 0.2060 0.0950 0.0950
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1145.21479779
-Hartree energ DENC = -5009.32456991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 65.07915138
PAW double counting = 138709.74166931 -138303.28608694
entropy T*S EENTRO = 0.01052926
eigenvalues EBANDS = -1195.74136028
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 148.89845880 eV
energy without entropy = 148.88792954 energy(sigma->0) = 148.89494905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1296
total energy-change (2. order) :-0.4232129E+01 (-0.2361114E+01)
number of electron 168.0000046 magnetization
augmentation part -1.3558976 magnetization
Broyden mixing:
rms(total) = 0.39453E+02 rms(broyden)= 0.39453E+02
rms(prec ) = 0.39571E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4915
1.5861 0.5354 0.6404 0.6404 0.6857 0.6857 0.3680 0.3680 0.3504 0.3135
0.3135 0.2760 0.2760 0.2071 0.1256
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1145.21479779
-Hartree energ DENC = -5004.57013737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 65.40644468
PAW double counting = 129782.73557915 -129376.39919204
entropy T*S EENTRO = 0.02138726
eigenvalues EBANDS = -1204.94687811
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 144.66632955 eV
energy without entropy = 144.64494229 energy(sigma->0) = 144.65920046
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1208
total energy-change (2. order) : 0.1952948E+02 (-0.3533855E+01)
number of electron 168.0000033 magnetization
augmentation part 0.2876764 magnetization
Broyden mixing:
rms(total) = 0.34279E+02 rms(broyden)= 0.34279E+02
rms(prec ) = 0.34349E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4608
1.5861 0.5353 0.6399 0.6399 0.6853 0.6853 0.3680 0.3680 0.3503 0.3135
0.3135 0.2760 0.2760 0.2071 0.1257 0.0022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1145.21479779
-Hartree energ DENC = -4966.69921386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 63.92571458
PAW double counting = 195020.27170619 -194614.29002785
entropy T*S EENTRO = -0.01182981
eigenvalues EBANDS = -1221.41966902
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 164.19580620 eV
energy without entropy = 164.20763601 energy(sigma->0) = 164.19974947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1136
total energy-change (2. order) : 0.3841184E+01 (-0.5642729E+00)
number of electron 168.0000030 magnetization
augmentation part 0.4414655 magnetization
Broyden mixing:
rms(total) = 0.32594E+02 rms(broyden)= 0.32594E+02
rms(prec ) = 0.32658E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5368
1.5631 0.8763 0.8763 0.8884 0.8884 0.5570 0.4217 0.4217 0.3610 0.3610
0.4128 0.2903 0.2903 0.2873 0.2873 0.2092 0.1332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1145.21479779
-Hartree energ DENC = -4963.73352678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 63.56774172
PAW double counting = 214856.91002119 -214450.88079609
entropy T*S EENTRO = -0.02387399
eigenvalues EBANDS = -1220.22170228
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 168.03698974 eV
energy without entropy = 168.06086373 energy(sigma->0) = 168.04494774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.6756053E+02 (-0.4846411E+01)
number of electron 168.0000031 magnetization
augmentation part 0.7845436 magnetization
Broyden mixing:
rms(total) = 0.36252E+02 rms(broyden)= 0.36252E+02
rms(prec ) = 0.36397E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5935
1.6111 0.9744 0.9744 1.2066 1.2066 0.5605 0.5445 0.5445 0.3810 0.3810
0.4080 0.4080 0.2991 0.2991 0.2880 0.2520 0.2108 0.1336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1145.21479779
-Hartree energ DENC = -4991.59245716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 66.86788711
PAW double counting = 173404.43794088 -172999.30127734
entropy T*S EENTRO = 0.00015758
eigenvalues EBANDS = -1262.35491450
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 100.47646255 eV
energy without entropy = 100.47630497 energy(sigma->0) = 100.47641002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1060
total energy-change (2. order) :-0.1921767E+03 (-0.1148268E+02)
number of electron 168.0000033 magnetization
augmentation part 1.5850075 magnetization
Broyden mixing:
rms(total) = 0.45947E+02 rms(broyden)= 0.45947E+02
rms(prec ) = 0.46112E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6147
1.5874 1.5874 0.9808 0.9808 1.2213 0.5610 0.5978 0.5978 0.5425 0.3976
0.3976 0.3724 0.3724 0.2988 0.2988 0.2702 0.2702 0.2104 0.1336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1145.21479779
-Hartree energ DENC = -5099.82878045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 78.78998122
PAW double counting = 169272.74154681 -168870.32693033
entropy T*S EENTRO = -0.01036842
eigenvalues EBANDS = -1355.48477820
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.70020339 eV
energy without entropy = -91.68983497 energy(sigma->0) = -91.69674725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) :-0.2903984E+03 (-0.1170865E+02)
number of electron 168.0000032 magnetization
augmentation part 2.4167787 magnetization
Broyden mixing:
rms(total) = 0.55369E+02 rms(broyden)= 0.55369E+02
rms(prec ) = 0.55604E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6056
1.6825 1.3807 1.3807 0.9763 0.9763 0.5612 0.6102 0.6102 0.4184 0.4184
0.4390 0.4390 0.3702 0.3702 0.2979 0.2979 0.2721 0.2663 0.2106 0.1336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1145.21479779
-Hartree energ DENC = -5248.35932524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 93.64321123
PAW double counting = 285769.84149502 -285370.37972928
entropy T*S EENTRO = 0.00089314
eigenvalues EBANDS = -1509.26431825
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.09864739 eV
energy without entropy = -382.09954053 energy(sigma->0) = -382.09894511
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1224
total energy-change (2. order) :-0.1597123E+03 (-0.6551769E+01)
number of electron 168.0000029 magnetization
augmentation part 2.9553822 magnetization
Broyden mixing:
rms(total) = 0.58452E+02 rms(broyden)= 0.58452E+02
rms(prec ) = 0.58732E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5826
1.6789 1.3741 1.3741 0.9780 0.9780 0.5611 0.6119 0.6119 0.4184 0.4184
0.4544 0.4544 0.3726 0.3726 0.2981 0.2981 0.2693 0.2693 0.2105 0.1336
0.0979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1145.21479779
-Hartree energ DENC = -5286.01797038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 97.14438241
PAW double counting = 355561.23398629 -355162.86389619
entropy T*S EENTRO = -0.05248427
eigenvalues EBANDS = -1633.67408998
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -541.81094614 eV
energy without entropy = -541.75846187 energy(sigma->0) = -541.79345138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) : 0.1565650E+03 (-0.2707162E+01)
number of electron 168.0000026 magnetization
augmentation part 2.8915497 magnetization
Broyden mixing:
rms(total) = 0.46866E+02 rms(broyden)= 0.46866E+02
rms(prec ) = 0.47180E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5870
0.9746 0.9746 1.6232 1.3381 1.3381 0.5573 0.5360 0.6272 0.6272 0.4353
0.4353 0.3787 0.3787 0.4364 0.4364 0.2988 0.2988 0.3312 0.2105 0.2826
0.2621 0.1336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1145.21479779
-Hartree energ DENC = -5181.26676701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.10569038
PAW double counting = 254063.92780330 -253664.07279868
entropy T*S EENTRO = -0.03282418
eigenvalues EBANDS = -1575.32620920
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.24597941 eV
energy without entropy = -385.21315523 energy(sigma->0) = -385.23503802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1208
total energy-change (2. order) : 0.7927996E+02 (-0.1052609E+01)
number of electron 168.0000024 magnetization
augmentation part 2.7892109 magnetization
Broyden mixing:
rms(total) = 0.42925E+02 rms(broyden)= 0.42925E+02
rms(prec ) = 0.43251E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5975
1.6731 1.2959 1.2959 0.9806 0.9806 0.5614 0.6586 0.6586 0.5990 0.5990
0.4958 0.4958 0.4183 0.4183 0.3821 0.3821 0.2987 0.2987 0.3649 0.2787
0.2631 0.2105 0.1336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1145.21479779
-Hartree energ DENC = -5148.14819372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 85.66641980
PAW double counting = 229310.78860775 -228910.32078421
entropy T*S EENTRO = -0.01638933
eigenvalues EBANDS = -1526.35480359
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -305.96601732 eV
energy without entropy = -305.94962799 energy(sigma->0) = -305.96055421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) :-0.5406569E+02 (-0.2508830E+00)
number of electron 168.0000025 magnetization
augmentation part 2.8111705 magnetization
Broyden mixing:
rms(total) = 0.46630E+02 rms(broyden)= 0.46630E+02
rms(prec ) = 0.46934E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6029
1.6889 1.2561 1.2561 0.9735 0.9735 0.9176 0.9176 0.5614 0.6078 0.6078
0.4968 0.4968 0.4237 0.4237 0.3881 0.3881 0.2989 0.2989 0.3394 0.2106
0.2817 0.2732 0.2567 0.1336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1145.21479779
-Hartree energ DENC = -5181.31801810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 88.46605307
PAW double counting = 246092.92096713 -245692.88882734
entropy T*S EENTRO = -0.01550763
eigenvalues EBANDS = -1549.61550418
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -360.03171108 eV
energy without entropy = -360.01620345 energy(sigma->0) = -360.02654187
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) :-0.1861283E+02 (-0.1165671E+02)
number of electron 168.0000025 magnetization
augmentation part 2.9181961 magnetization
Broyden mixing:
rms(total) = 0.45490E+02 rms(broyden)= 0.45490E+02
rms(prec ) = 0.45794E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5804
1.6815 1.2543 1.2543 0.9870 0.9870 0.9163 0.9163 0.5614 0.6080 0.6080
0.4990 0.4990 0.4229 0.4229 0.3885 0.3885 0.2989 0.2989 0.2105 0.3259
0.2998 0.2604 0.2760 0.1336 0.0101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1145.21479779
-Hartree energ DENC = -5174.73149294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 87.91756397
PAW double counting = 242384.62728979 -241984.52052804
entropy T*S EENTRO = -0.00851433
eigenvalues EBANDS = -1574.34799049
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.64454607 eV
energy without entropy = -378.63603174 energy(sigma->0) = -378.64170796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.2824037E+02 (-0.5268696E+02)
number of electron 168.0000025 magnetization
augmentation part 2.8411771 magnetization
Broyden mixing:
rms(total) = 0.45373E+02 rms(broyden)= 0.45373E+02
rms(prec ) = 0.45691E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5617
1.6811 1.2475 1.2475 0.9779 0.9779 0.9186 0.9186 0.5614 0.6079 0.6079
0.5022 0.5022 0.4221 0.4221 0.3891 0.3891 0.2989 0.2989 0.3198 0.3198
0.2105 0.2618 0.2767 0.1336 0.0745 0.0363
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1145.21479779
-Hartree energ DENC = -5174.43568418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 87.88480935
PAW double counting = 241893.65893873 -241493.52715645
entropy T*S EENTRO = -0.01173115
eigenvalues EBANDS = -1546.39247741
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -350.40417513 eV
energy without entropy = -350.39244398 energy(sigma->0) = -350.40026475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) : 0.2375716E+02 (-0.1186008E+01)
number of electron 168.0000025 magnetization
augmentation part 2.7799062 magnetization
Broyden mixing:
rms(total) = 0.45110E+02 rms(broyden)= 0.45110E+02
rms(prec ) = 0.45409E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5732
1.6996 1.2671 1.2671 1.0631 1.0631 0.8673 0.8673 0.5615 0.5982 0.5982
0.3958 0.3958 0.5093 0.5093 0.4141 0.4141 0.3844 0.3844 0.2988 0.2988
0.3299 0.3299 0.2105 0.2631 0.2749 0.1336 0.0774
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1145.21479779
-Hartree energ DENC = -5160.35422662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 86.67033915
PAW double counting = 232895.83021468 -232495.44936083
entropy T*S EENTRO = -0.01120165
eigenvalues EBANDS = -1535.75190898
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -326.64701827 eV
energy without entropy = -326.63581662 energy(sigma->0) = -326.64328438
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) : 0.8185728E+01 (-0.1185786E+01)
number of electron 168.0000024 magnetization
augmentation part 2.7784736 magnetization
Broyden mixing:
rms(total) = 0.44598E+02 rms(broyden)= 0.44598E+02
rms(prec ) = 0.44893E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6102
1.7445 1.1771 1.1771 1.2337 1.2337 1.0093 0.9317 0.9317 0.5615 0.6381
0.6381 0.4990 0.4990 0.3998 0.3998 0.4677 0.4490 0.4490 0.3789 0.3789
0.2987 0.2987 0.3272 0.2105 0.2748 0.2637 0.1336 0.0800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1145.21479779
-Hartree energ DENC = -5156.12097655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 86.39067653
PAW double counting = 231461.76892761 -231061.29989759
entropy T*S EENTRO = -0.00878959
eigenvalues EBANDS = -1531.61035656
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -318.46129019 eV
energy without entropy = -318.45250059 energy(sigma->0) = -318.45836032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) : 0.7131959E+01 (-0.8357268E+00)
number of electron 168.0000025 magnetization
augmentation part 2.7108400 magnetization
Broyden mixing:
rms(total) = 0.46035E+02 rms(broyden)= 0.46035E+02
rms(prec ) = 0.46296E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6680
1.8048 1.5919 1.5919 0.9293 0.9293 1.3520 1.2904 1.2904 0.5615 0.7170
0.7170 0.5468 0.5468 0.6448 0.6448 0.4019 0.4019 0.3835 0.3835 0.3852
0.3852 0.2987 0.2987 0.2105 0.3121 0.2640 0.2743 0.1336 0.0800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1145.21479779
-Hartree energ DENC = -5158.13121331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 86.81263133
PAW double counting = 231705.40487320 -231304.95291596
entropy T*S EENTRO = 0.00548836
eigenvalues EBANDS = -1522.88732110
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -311.32933150 eV
energy without entropy = -311.33481986 energy(sigma->0) = -311.33116095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) : 0.1830344E+02 (-0.1637682E+02)
number of electron 168.0000029 magnetization
augmentation part 2.1923532 magnetization
Broyden mixing:
rms(total) = 0.50423E+02 rms(broyden)= 0.50423E+02
rms(prec ) = 0.50637E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6860
2.2763 1.5755 1.5755 0.9289 0.9289 1.4106 1.3043 1.3043 0.5615 0.7456
0.7456 0.6916 0.6916 0.5550 0.5550 0.5067 0.4014 0.4014 0.3836 0.3836
0.3879 0.3879 0.2987 0.2987 0.2105 0.3185 0.2638 0.2746 0.1336 0.0800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1145.21479779
-Hartree energ DENC = -5205.33555243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.35484774
PAW double counting = 236744.63766587 -236344.51473530
entropy T*S EENTRO = -0.01300430
eigenvalues EBANDS = -1464.57424012
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -293.02589256 eV
energy without entropy = -293.01288826 energy(sigma->0) = -293.02155779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) : 0.1685369E+03 (-0.6933735E+01)
number of electron 168.0000025 magnetization
augmentation part 1.4725626 magnetization
Broyden mixing:
rms(total) = 0.44149E+02 rms(broyden)= 0.44148E+02
rms(prec ) = 0.44345E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6938
2.5348 1.4526 1.4526 1.4847 1.3628 1.3628 0.9287 0.9287 0.5615 0.7740
0.7740 0.7177 0.7177 0.5588 0.5588 0.5542 0.5542 0.4008 0.4008 0.3826
0.3826 0.3940 0.3940 0.2987 0.2987 0.2105 0.3135 0.2639 0.2744 0.1336
0.0800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1145.21479779
-Hartree energ DENC = -5175.30125542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 91.84953859
PAW double counting = 154948.48331635 -154547.44348444
entropy T*S EENTRO = -0.01268639
eigenvalues EBANDS = -1324.48353315
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -124.48897849 eV
energy without entropy = -124.47629210 energy(sigma->0) = -124.48474969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 1248
total energy-change (2. order) : 0.9065995E+02 (-0.5175213E+01)
number of electron 168.0000045 magnetization
augmentation part 0.6437765 magnetization
Broyden mixing:
rms(total) = 0.32694E+02 rms(broyden)= 0.32694E+02
rms(prec ) = 0.32914E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6768
2.5734 1.4288 1.4288 1.5562 1.3089 1.3089 0.9286 0.9286 0.5615 0.7896
0.7896 0.7190 0.7190 0.5561 0.5561 0.5632 0.5632 0.4008 0.4008 0.3826
0.3826 0.3940 0.3940 0.2987 0.2987 0.3125 0.2743 0.2639 0.2105 0.1336
0.0800 0.1513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1145.21479779
-Hartree energ DENC = -5182.27250987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 90.87530438
PAW double counting = 221544.18897202 -221143.02647851
entropy T*S EENTRO = -0.04060442
eigenvalues EBANDS = -1225.97284302
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -33.82903345 eV
energy without entropy = -33.78842903 energy(sigma->0) = -33.81549865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) : 0.1151927E+01 (-0.1474990E+01)
number of electron 168.0000029 magnetization
augmentation part 0.7988708 magnetization
Broyden mixing:
rms(total) = 0.31517E+02 rms(broyden)= 0.31517E+02
rms(prec ) = 0.31714E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6791
2.7518 1.7164 1.7164 1.3624 1.3624 0.9285 0.9285 0.5615 0.8656 0.8656
0.9035 0.7311 0.7311 0.5486 0.5486 0.5446 0.5446 0.4013 0.4013 0.3832
0.3832 0.3867 0.3867 0.2988 0.2988 0.3139 0.2741 0.2640 0.2105 0.2917
0.2917 0.1336 0.0800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1145.21479779
-Hartree energ DENC = -5185.73222410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 90.77859477
PAW double counting = 251424.53611423 -251023.40223159
entropy T*S EENTRO = -0.01352931
eigenvalues EBANDS = -1221.26295683
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -32.67710685 eV
energy without entropy = -32.66357755 energy(sigma->0) = -32.67259708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 1224
total energy-change (2. order) :-0.1829648E+02 (-0.1515919E+02)
number of electron 168.0000046 magnetization
augmentation part 0.2317538 magnetization
Broyden mixing:
rms(total) = 0.20769E+02 rms(broyden)= 0.20769E+02
rms(prec ) = 0.21106E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6602
2.7584 1.6944 1.6944 1.3612 1.3612 0.9285 0.9285 0.5615 0.8662 0.8662
0.9141 0.7261 0.7261 0.5484 0.5484 0.5282 0.5282 0.4014 0.4014 0.3831
0.3831 0.3941 0.3941 0.2987 0.2987 0.3143 0.2105 0.2742 0.2640 0.3166
0.3166 0.1336 0.0411 0.0800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1145.21479779
-Hartree energ DENC = -5181.10056223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 88.72632592
PAW double counting = 491421.72948288 -491020.39840564
entropy T*S EENTRO = -0.01658875
eigenvalues EBANDS = -1242.33296026
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -50.97358210 eV
energy without entropy = -50.95699335 energy(sigma->0) = -50.96805251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 1208
total energy-change (2. order) :-0.4696621E+01 (-0.3350421E+01)
number of electron 168.0000046 magnetization
augmentation part 0.3298804 magnetization
Broyden mixing:
rms(total) = 0.19653E+02 rms(broyden)= 0.19653E+02
rms(prec ) = 0.20016E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6487
2.7850 1.6647 1.6647 1.3575 1.3575 0.9285 0.9285 0.5615 0.8711 0.8711
0.9423 0.7292 0.7292 0.5501 0.5501 0.5429 0.5429 0.4011 0.4011 0.3829
0.3829 0.3797 0.3797 0.2987 0.2987 0.2160 0.2160 0.3254 0.2728 0.2728
0.2620 0.1336 0.2105 0.2130 0.0800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1145.21479779
-Hartree energ DENC = -5178.28827493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 88.31211896
PAW double counting = 518951.44244040 -518550.07492025
entropy T*S EENTRO = -0.00600854
eigenvalues EBANDS = -1249.47468500
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -55.67020339 eV
energy without entropy = -55.66419484 energy(sigma->0) = -55.66820054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 1336
total energy-change (2. order) : 0.1249977E+02 (-0.1989690E+01)
number of electron 168.0000044 magnetization
augmentation part 0.4308516 magnetization
Broyden mixing:
rms(total) = 0.15958E+02 rms(broyden)= 0.15958E+02
rms(prec ) = 0.16435E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6513
2.8090 1.6818 1.6818 1.3497 1.3497 0.9284 0.9284 0.5615 0.8755 0.8755
0.9108 0.7290 0.7290 0.5487 0.5487 0.3806 0.3806 0.5645 0.5645 0.4013
0.4013 0.3835 0.3835 0.3881 0.3881 0.2987 0.2987 0.3503 0.3503 0.2105
0.3144 0.2639 0.2743 0.1336 0.0800 0.1266
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1145.21479779
-Hartree energ DENC = -5145.96487104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 84.66122210
PAW double counting = 677624.05892595 -677222.09473987
entropy T*S EENTRO = -0.01387398
eigenvalues EBANDS = -1266.23622351
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -43.17043439 eV
energy without entropy = -43.15656041 energy(sigma->0) = -43.16580973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) :-0.6372891E+01 (-0.9066585E+00)
number of electron 168.0000042 magnetization
augmentation part 0.4758954 magnetization
Broyden mixing:
rms(total) = 0.14807E+02 rms(broyden)= 0.14807E+02
rms(prec ) = 0.15317E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6532
2.8689 1.3490 1.3490 1.3264 1.3264 0.9284 0.9284 1.2303 0.5615 0.8608
0.8608 0.5701 0.5701 0.7257 0.7257 0.6198 0.6198 0.5406 0.5406 0.4013
0.4013 0.3832 0.3832 0.4500 0.4500 0.4316 0.2987 0.2987 0.3808 0.3808
0.2105 0.3114 0.2639 0.2744 0.1336 0.0800 0.1338
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1145.21479779
-Hartree energ DENC = -5150.47430877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 84.80044258
PAW double counting = 722504.12286314 -722102.20099269
entropy T*S EENTRO = -0.01412148
eigenvalues EBANDS = -1268.19633401
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -49.54332526 eV
energy without entropy = -49.52920378 energy(sigma->0) = -49.53861810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 1304
total energy-change (2. order) : 0.1678004E+02 (-0.1839851E+01)
number of electron 168.0000042 magnetization
augmentation part 0.4419350 magnetization
Broyden mixing:
rms(total) = 0.13285E+02 rms(broyden)= 0.13285E+02
rms(prec ) = 0.13931E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6725
2.9272 1.7344 1.7344 1.3710 1.3710 0.9285 0.9285 0.8683 0.8683 0.5615
0.6128 0.6398 0.6398 0.7357 0.7357 0.7784 0.6637 0.6637 0.5462 0.5462
0.5168 0.4013 0.4013 0.3833 0.3833 0.4249 0.4249 0.2987 0.2987 0.3795
0.3795 0.2105 0.3119 0.2639 0.2744 0.1336 0.0800 0.1332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1145.21479779
-Hartree energ DENC = -5110.56265417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 80.77082602
PAW double counting = 864906.92577953 -864504.20499566
entropy T*S EENTRO = 0.00377394
eigenvalues EBANDS = -1288.11514433
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -32.76328869 eV
energy without entropy = -32.76706264 energy(sigma->0) = -32.76454668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) :-0.2474647E+02 (-0.1098942E+01)
number of electron 168.0000040 magnetization
augmentation part 0.4675905 magnetization
Broyden mixing:
rms(total) = 0.13546E+02 rms(broyden)= 0.13546E+02
rms(prec ) = 0.14238E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6523
2.9312 1.7091 1.7091 1.3661 1.3661 0.9285 0.9285 0.8689 0.8689 0.5615
0.7374 0.7374 0.7837 0.6036 0.6036 0.5028 0.6614 0.6614 0.5464 0.5464
0.5213 0.4013 0.4013 0.3833 0.3833 0.4229 0.4229 0.3791 0.3791 0.2987
0.2987 0.3119 0.2744 0.2639 0.2105 0.1190 0.1336 0.0800 0.1332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1145.21479779
-Hartree energ DENC = -5125.59436522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 82.16210585
PAW double counting = 908223.60176831 -907820.80532674
entropy T*S EENTRO = -0.00705030
eigenvalues EBANDS = -1299.28601649
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.50975862 eV
energy without entropy = -57.50270832 energy(sigma->0) = -57.50740852
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 1112
total energy-change (2. order) : 0.1747415E+02 (-0.2240591E+00)
number of electron 168.0000040 magnetization
augmentation part 0.4319259 magnetization
Broyden mixing:
rms(total) = 0.13055E+02 rms(broyden)= 0.13055E+02
rms(prec ) = 0.13782E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6799
2.9257 1.6940 1.6940 1.3378 1.3378 1.0316 1.0316 0.9290 0.9290 0.5615
0.8926 0.8926 0.7349 0.7349 0.6418 0.6418 0.7476 0.6791 0.6791 0.5469
0.5469 0.5222 0.4013 0.4013 0.3832 0.3832 0.4296 0.4296 0.2987 0.2987
0.3798 0.3798 0.2105 0.3119 0.1336 0.2639 0.2745 0.2711 0.0800 0.1331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1145.21479779
-Hartree energ DENC = -5106.84983842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 80.48736429
PAW double counting = 934256.47621275 -933853.61784484
entropy T*S EENTRO = -0.02075457
eigenvalues EBANDS = -1298.92987583
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -40.03561065 eV
energy without entropy = -40.01485608 energy(sigma->0) = -40.02869246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) : 0.1342015E+03 (-0.4041049E+01)
number of electron 168.0000045 magnetization
augmentation part 0.2528692 magnetization
Broyden mixing:
rms(total) = 0.11536E+02 rms(broyden)= 0.11536E+02
rms(prec ) = 0.12169E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6827
2.9298 1.7181 1.7181 1.2234 1.2234 1.3327 1.3327 0.9289 0.9289 0.5615
0.9001 0.9001 0.6758 0.6758 0.7354 0.7354 0.7498 0.6706 0.6706 0.5463
0.5463 0.5180 0.4013 0.4013 0.3832 0.3832 0.4341 0.4341 0.3809 0.3809
0.2987 0.2987 0.3119 0.2105 0.2744 0.2639 0.2827 0.2827 0.1336 0.0800
0.1331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1145.21479779
-Hartree energ DENC = -5022.39768690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.10907212
PAW double counting = 804507.26169888 -804104.27346503
entropy T*S EENTRO = -0.00732514
eigenvalues EBANDS = -1241.94554962
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 94.16587029 eV
energy without entropy = 94.17319543 energy(sigma->0) = 94.16831200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) : 0.2672921E+02 (-0.1463050E+01)
number of electron 168.0000047 magnetization
augmentation part 0.2774344 magnetization
Broyden mixing:
rms(total) = 0.11999E+02 rms(broyden)= 0.11999E+02
rms(prec ) = 0.12526E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6785
2.9420 1.7244 1.7244 1.3048 1.3048 1.3348 1.3348 0.9289 0.9289 0.5615
0.8938 0.8938 0.6918 0.6918 0.7340 0.7340 0.7655 0.6644 0.6644 0.5457
0.5457 0.5246 0.4013 0.4013 0.3832 0.3832 0.4308 0.4308 0.3795 0.3795
0.2987 0.2987 0.3040 0.3040 0.3119 0.2105 0.2744 0.2639 0.1336 0.2575
0.0800 0.1331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1145.21479779
-Hartree energ DENC = -5008.74718038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.91496435
PAW double counting = 811031.35249593 -810628.52260023
entropy T*S EENTRO = 0.05007108
eigenvalues EBANDS = -1227.57180139
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 120.89507534 eV
energy without entropy = 120.84500426 energy(sigma->0) = 120.87838498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 1064
total energy-change (2. order) : 0.3428120E+01 (-0.2463334E+00)
number of electron 168.0000048 magnetization
augmentation part 0.4778583 magnetization
Broyden mixing:
rms(total) = 0.11430E+02 rms(broyden)= 0.11430E+02
rms(prec ) = 0.11959E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6940
3.0412 1.4187 1.4187 1.6184 1.6184 1.3428 1.3428 0.9288 0.9288 0.5615
0.8724 0.8724 0.7718 0.7718 0.8075 0.7149 0.7149 0.6192 0.6192 0.6590
0.6590 0.5499 0.5499 0.4012 0.4012 0.3832 0.3832 0.4642 0.4642 0.4485
0.2987 0.2987 0.3938 0.3938 0.2105 0.3507 0.3507 0.2639 0.2744 0.3118
0.1336 0.0800 0.1331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1145.21479779
-Hartree energ DENC = -5006.23555382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.74507859
PAW double counting = 837962.03050542 -837559.28522965
entropy T*S EENTRO = -0.00769731
eigenvalues EBANDS = -1226.34303349
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 124.32319571 eV
energy without entropy = 124.33089302 energy(sigma->0) = 124.32576148
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) :-0.2775248E+01 (-0.7462259E+00)
number of electron 168.0000045 magnetization
augmentation part 0.1489565 magnetization
Broyden mixing:
rms(total) = 0.10400E+02 rms(broyden)= 0.10400E+02
rms(prec ) = 0.10999E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7130
3.1635 1.5553 1.5553 1.3753 1.3753 1.4232 1.4232 0.9288 0.9288 1.0487
1.0487 0.5615 1.0310 0.7654 0.7654 0.8570 0.8570 0.7336 0.7336 0.6556
0.6556 0.5474 0.5474 0.4012 0.4012 0.5085 0.3832 0.3832 0.4361 0.4361
0.2987 0.2987 0.4058 0.4058 0.3673 0.3673 0.2105 0.2639 0.2744 0.3118
0.3354 0.1336 0.0800 0.1331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1145.21479779
-Hartree energ DENC = -5016.25566556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.90118820
PAW double counting = 932061.25415032 -931658.53503720
entropy T*S EENTRO = 0.01501126
eigenvalues EBANDS = -1219.25082577
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 121.54794722 eV
energy without entropy = 121.53293596 energy(sigma->0) = 121.54294347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) :-0.3831495E+01 (-0.6780863E+00)
number of electron 168.0000041 magnetization
augmentation part 0.1320696 magnetization
Broyden mixing:
rms(total) = 0.10053E+02 rms(broyden)= 0.10053E+02
rms(prec ) = 0.10679E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6870
2.0985 1.2918 1.2918 1.5162 1.5162 1.5462 1.5462 1.4595 0.6446 0.6446
0.7474 0.7474 0.7848 0.7848 0.7573 0.7573 0.7860 0.6415 0.6415 0.6181
0.6181 0.5013 0.5013 0.4025 0.4025 0.4830 0.1001 0.1246 0.1246 0.3945
0.3945 0.1417 0.3085 0.3085 0.4079 0.1951 0.3369 0.3369 0.2886 0.2886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1145.21479779
-Hartree energ DENC = -5025.89715180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 72.11801992
PAW double counting = 1120777.65750533 -1120375.04462144
entropy T*S EENTRO = 0.03728909
eigenvalues EBANDS = -1213.57371479
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 117.71645228 eV
energy without entropy = 117.67916319 energy(sigma->0) = 117.70402259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) :-0.1531664E+03 (-0.5001744E+02)
number of electron 168.0000005 magnetization
augmentation part 0.8481899 magnetization
Broyden mixing:
rms(total) = 0.11921E+02 rms(broyden)= 0.11920E+02
rms(prec ) = 0.12242E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6818
2.1038 1.2647 1.2647 1.5571 1.5571 1.4421 1.4421 1.2811 1.2811 0.6508
0.6508 0.7361 0.7361 0.7858 0.7858 0.7095 0.7095 0.6572 0.6572 0.5962
0.5962 0.4262 0.4262 0.5087 0.5087 0.0935 0.1264 0.1264 0.4832 0.4164
0.4164 0.1463 0.1713 0.3039 0.3039 0.4080 0.3378 0.3378 0.3073 0.3073
0.3324
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1145.21479779
-Hartree energ DENC = -5175.19859075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 84.94255399
PAW double counting = 705759.31998760 -705358.08735592
entropy T*S EENTRO = 0.05332914
eigenvalues EBANDS = -1228.89899199
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -35.44994196 eV
energy without entropy = -35.50327110 energy(sigma->0) = -35.46771834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 1108
total energy-change (2. order) :-0.2912940E+01 (-0.5274255E+01)
number of electron 168.0000002 magnetization
augmentation part 1.0828777 magnetization
Broyden mixing:
rms(total) = 0.10735E+02 rms(broyden)= 0.10735E+02
rms(prec ) = 0.11122E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6879
1.6381 2.0848 1.5728 1.5728 1.4036 1.4036 0.8115 1.2978 1.2978 0.7453
0.7453 0.7313 0.7313 0.7874 0.7874 0.7150 0.7150 0.6765 0.6765 0.7034
0.4426 0.4426 0.5323 0.5323 0.5861 0.5861 0.4809 0.4809 0.0895 0.1273
0.1273 0.1520 0.1638 0.2959 0.2959 0.3416 0.3416 0.3958 0.3958 0.3922
0.2956 0.2956
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1145.21479779
-Hartree energ DENC = -5156.62110511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 83.03871976
PAW double counting = 825259.44453339 -824857.92257412
entropy T*S EENTRO = -0.01636864
eigenvalues EBANDS = -1248.70521289
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -38.36288163 eV
energy without entropy = -38.34651300 energy(sigma->0) = -38.35742542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 1344
total energy-change (2. order) :-0.1576699E+02 (-0.1051438E+02)
number of electron 168.0000043 magnetization
augmentation part 0.9035296 magnetization
Broyden mixing:
rms(total) = 0.10605E+02 rms(broyden)= 0.10604E+02
rms(prec ) = 0.11031E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6854
1.5880 2.0754 1.6359 1.6359 0.8727 1.3961 1.3961 0.8303 0.8303 1.2877
1.2877 0.7240 0.7240 0.7680 0.7680 0.7691 0.7691 0.6696 0.6696 0.7289
0.5629 0.5629 0.4630 0.4630 0.5715 0.5715 0.0975 0.1293 0.1293 0.2331
0.2331 0.4245 0.4245 0.4429 0.4429 0.1456 0.1891 0.3391 0.3391 0.3470
0.3470 0.2927 0.2927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1145.21479779
-Hartree energ DENC = -5187.26781560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 84.64189532
PAW double counting = 876657.26305684 -876255.96708568
entropy T*S EENTRO = -0.01789778
eigenvalues EBANDS = -1235.20114978
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -54.12987070 eV
energy without entropy = -54.11197292 energy(sigma->0) = -54.12390478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) :-0.4332435E+02 (-0.7514958E+01)
number of electron 168.0000043 magnetization
augmentation part 0.8290883 magnetization
Broyden mixing:
rms(total) = 0.11019E+02 rms(broyden)= 0.11019E+02
rms(prec ) = 0.11522E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6867
1.4441 2.0938 1.6155 1.6155 0.9597 1.6123 1.0041 1.0041 1.1751 1.1751
1.0855 1.0855 0.6915 0.6915 0.8186 0.8186 0.7398 0.7398 0.6497 0.6497
0.4908 0.4908 0.5459 0.5459 0.2877 0.2877 0.5117 0.5117 0.5285 0.5285
0.0940 0.1304 0.1304 0.3398 0.3398 0.1448 0.1850 0.3748 0.3748 0.3948
0.3528 0.3528 0.3017 0.3017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1145.21479779
-Hartree energ DENC = -5225.62725588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 87.53947933
PAW double counting = 897851.64533167 -897450.56270914
entropy T*S EENTRO = -0.04621582
eigenvalues EBANDS = -1242.82197574
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -97.45421961 eV
energy without entropy = -97.40800378 energy(sigma->0) = -97.43881433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 1272
total energy-change (2. order) :-0.5915740E+02 (-0.2867890E+01)
number of electron 168.0000033 magnetization
augmentation part 0.2136889 magnetization
Broyden mixing:
rms(total) = 0.11403E+02 rms(broyden)= 0.11402E+02
rms(prec ) = 0.11951E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6731
2.4376 2.0079 1.6332 1.4648 1.2694 1.2694 1.1992 1.1992 0.9492 0.9492
0.5479 0.5479 0.6905 0.6905 0.6192 0.6192 0.4683 0.4683 0.5524 0.5524
0.4870 0.4870 0.5545 0.5545 0.3636 0.3636 0.0802 0.3361 0.3361 0.1907
0.1907 0.4157 0.4157 0.4208 0.4208 0.1427 0.1524 0.2138 0.3707 0.2915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1145.21479779
-Hartree energ DENC = -5278.48592327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 91.86459698
PAW double counting = 895033.41610855 -894633.21251199
entropy T*S EENTRO = -0.01278228
eigenvalues EBANDS = -1252.60023785
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -156.61162389 eV
energy without entropy = -156.59884161 energy(sigma->0) = -156.60736313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 1168
total energy-change (2. order) :-0.8392578E+02 (-0.5465076E+01)
number of electron 168.0000036 magnetization
augmentation part -0.2363372 magnetization
Broyden mixing:
rms(total) = 0.13463E+02 rms(broyden)= 0.13463E+02
rms(prec ) = 0.13958E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6615
2.4268 2.1581 1.0140 1.0140 1.4738 1.4738 1.1896 1.1896 1.2470 1.2470
0.5216 0.5216 0.6864 0.6864 0.6284 0.6284 0.4956 0.4956 0.0260 0.5545
0.5545 0.4912 0.4912 0.3732 0.3732 0.5613 0.5613 0.0763 0.1389 0.1389
0.4734 0.4734 0.1448 0.2741 0.2741 0.2112 0.3679 0.3679 0.3940 0.3514
0.3514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1145.21479779
-Hartree energ DENC = -5389.14499933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 101.04405198
PAW double counting = 898136.18927244 -897736.35820968
entropy T*S EENTRO = -0.00216289
eigenvalues EBANDS = -1234.68448130
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -240.53740280 eV
energy without entropy = -240.53523991 energy(sigma->0) = -240.53668184
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 1128
total energy-change (2. order) : 0.8828810E+02 (-0.2323617E+02)
number of electron 168.0000040 magnetization
augmentation part -0.6208600 magnetization
Broyden mixing:
rms(total) = 0.26918E+02 rms(broyden)= 0.26918E+02
rms(prec ) = 0.27126E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6506
2.4299 2.1768 1.0160 1.0160 1.4732 1.4732 1.1589 1.1589 1.2305 1.2305
0.5183 0.5183 0.6915 0.6915 0.6204 0.6204 0.4951 0.4951 0.1885 0.1885
0.5478 0.5478 0.5768 0.5490 0.5490 0.4795 0.4795 0.0143 0.3972 0.3972
0.2583 0.2583 0.0953 0.0953 0.1454 0.4442 0.4442 0.3768 0.3768 0.2319
0.3751 0.2936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1145.21479779
-Hartree energ DENC = -5376.63491071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 99.95644047
PAW double counting = 881892.67616286 -881492.28721342
entropy T*S EENTRO = -0.02063145
eigenvalues EBANDS = -1158.35827798
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -152.24930425 eV
energy without entropy = -152.22867280 energy(sigma->0) = -152.24242710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 1240
total energy-change (2. order) :-0.8055356E+02 (-0.3049999E+02)
number of electron 168.0000042 magnetization
augmentation part -0.3249207 magnetization
Broyden mixing:
rms(total) = 0.10528E+02 rms(broyden)= 0.10527E+02
rms(prec ) = 0.11147E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6455
2.4112 2.1756 1.0271 1.0271 1.5776 1.1498 1.1498 1.2393 1.2393 1.3394
0.5389 0.5389 0.7005 0.7005 0.3018 0.3018 0.6319 0.6319 0.4708 0.4708
0.0148 0.4373 0.4373 0.5880 0.5880 0.5422 0.5422 0.5635 0.4642 0.4642
0.2301 0.2301 0.0996 0.0996 0.1431 0.1431 0.4503 0.4503 0.2323 0.3651
0.3651 0.3170 0.3641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1145.21479779
-Hartree energ DENC = -5355.80723638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 97.81212083
PAW double counting = 875936.34650949 -875536.53618409
entropy T*S EENTRO = 0.01362448
eigenvalues EBANDS = -1257.05082309
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -232.80286280 eV
energy without entropy = -232.81648728 energy(sigma->0) = -232.80740429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) : 0.3880640E+02 (-0.5143538E+01)
number of electron 168.0000039 magnetization
augmentation part -0.2454603 magnetization
Broyden mixing:
rms(total) = 0.10208E+02 rms(broyden)= 0.10208E+02
rms(prec ) = 0.10841E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6502
2.4090 2.1808 1.6004 1.0518 1.0518 1.2636 1.2636 1.3348 1.0008 1.0008
0.6027 0.6027 0.7362 0.7362 0.5591 0.5591 0.6171 0.6171 0.4616 0.4616
0.6503 0.6503 0.4441 0.4441 0.5640 0.5169 0.5169 0.4658 0.4658 0.0145
0.2240 0.2240 0.4489 0.4489 0.1050 0.1050 0.3759 0.3759 0.1343 0.3643
0.1855 0.2618 0.2618 0.2499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1145.21479779
-Hartree energ DENC = -5342.82573932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14388171
PAW double counting = 871724.48787138 -871322.80304810
entropy T*S EENTRO = -0.01276808
eigenvalues EBANDS = -1231.40578555
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -193.99646199 eV
energy without entropy = -193.98369391 energy(sigma->0) = -193.99220596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 908
total energy-change (2. order) : 0.1029548E+03 (-0.3206406E+02)
number of electron 168.0000042 magnetization
augmentation part -0.4798465 magnetization
Broyden mixing:
rms(total) = 0.98138E+01 rms(broyden)= 0.98132E+01
rms(prec ) = 0.10349E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6685
2.4202 2.3645 1.7865 1.2782 1.2782 1.2040 1.2040 1.0324 1.0324 0.7477
0.7477 0.7401 0.7401 0.7220 0.7220 0.4379 0.4379 0.7065 0.5652 0.5652
0.5211 0.5211 0.3840 0.3840 0.0144 0.2350 0.2350 0.1618 0.1618 0.0991
0.1257 0.3721 0.3721 0.3433 0.3433 0.4295 0.3773 0.3773 0.2930 0.2571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1145.21479779
-Hartree energ DENC = -5329.11317641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.44687526
PAW double counting = 864479.24041378 -864076.13009871
entropy T*S EENTRO = 0.00937554
eigenvalues EBANDS = -1141.91416150
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.04164607 eV
energy without entropy = -91.05102161 energy(sigma->0) = -91.04477125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 61) ---------------------------------------
eigenvalue-minimisations : 1272
total energy-change (2. order) :-0.8304547E+02 (-0.4881440E+02)
number of electron 168.0000050 magnetization
augmentation part -0.7453156 magnetization
Broyden mixing:
rms(total) = 0.97959E+01 rms(broyden)= 0.97946E+01
rms(prec ) = 0.10460E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6751
2.4061 2.4061 1.9329 1.2717 1.2717 1.2776 1.2776 0.8746 0.8746 0.9505
0.9505 0.7204 0.7204 0.7441 0.7441 0.4207 0.4207 0.6315 0.6315 0.5347
0.5347 0.5472 0.5472 0.3766 0.3766 0.0144 0.1287 0.1287 0.0999 0.1237
0.2653 0.2653 0.3719 0.3719 0.4159 0.4159 0.3768 0.3768 0.2338 0.3227
0.3227
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1145.21479779
-Hartree energ DENC = -5347.80971149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.67847235
PAW double counting = 826107.75120239 -825704.23499509
entropy T*S EENTRO = -0.04239366
eigenvalues EBANDS = -1207.84881362
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.08711313 eV
energy without entropy = -174.04471948 energy(sigma->0) = -174.07298192
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 62) ---------------------------------------
eigenvalue-minimisations : 1120
total energy-change (2. order) : 0.6753831E+00 (-0.1138082E+02)
number of electron 168.0000046 magnetization
augmentation part -1.0155594 magnetization
Broyden mixing:
rms(total) = 0.10417E+02 rms(broyden)= 0.10416E+02
rms(prec ) = 0.11091E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6730
2.4077 2.4077 1.9476 1.2825 1.2825 1.2999 1.2999 0.9573 0.9573 0.9164
0.9164 0.7332 0.7332 0.7795 0.7795 0.5130 0.5130 0.5858 0.5858 0.5004
0.5004 0.5525 0.5525 0.3501 0.3501 0.5360 0.0144 0.0850 0.0850 0.2652
0.2652 0.1009 0.1219 0.4047 0.4047 0.4325 0.3351 0.3351 0.2528 0.2528
0.3356 0.3356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1145.21479779
-Hartree energ DENC = -5319.48320491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 92.10885931
PAW double counting = 825932.29531829 -825530.34429777
entropy T*S EENTRO = -0.01218659
eigenvalues EBANDS = -1230.39534431
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.41173001 eV
energy without entropy = -173.39954342 energy(sigma->0) = -173.40766781
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 63) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.2324495E+03 (-0.1077124E+04)
number of electron 168.0000041 magnetization
augmentation part -1.7147165 magnetization
Broyden mixing:
rms(total) = 0.12046E+02 rms(broyden)= 0.12044E+02
rms(prec ) = 0.12310E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6699
2.4321 2.4321 1.9654 1.3500 1.3500 1.3992 1.2735 1.0101 1.0101 0.9695
0.9695 0.6989 0.6989 0.5409 0.5409 0.6554 0.6554 0.6469 0.6469 0.4686
0.4686 0.5959 0.5468 0.5468 0.3710 0.3710 0.0144 0.0973 0.0973 0.0907
0.1010 0.2205 0.2205 0.3299 0.3299 0.3509 0.3509 0.3897 0.3897 0.3730
0.2825 0.2825 0.2724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1145.21479779
-Hartree energ DENC = -5317.67205663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 92.14804532
PAW double counting = 817571.91852784 -817156.25694207
entropy T*S EENTRO = -0.05023378
eigenvalues EBANDS = -1013.46866205
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 59.03780460 eV
energy without entropy = 59.08803839 energy(sigma->0) = 59.05454920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 64) ---------------------------------------
eigenvalue-minimisations : 1116
total energy-change (2. order) :-0.1133259E+03 (-0.6215763E+02)
number of electron 168.0000054 magnetization
augmentation part -0.8464715 magnetization
Broyden mixing:
rms(total) = 0.98833E+01 rms(broyden)= 0.98821E+01
rms(prec ) = 0.10483E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6579
2.4316 2.4316 1.9681 1.3836 1.3836 1.3936 1.0135 1.0135 1.2123 0.9790
0.9790 0.6998 0.6998 0.5517 0.5517 0.6012 0.6012 0.6440 0.6440 0.5970
0.5603 0.5603 0.4665 0.4665 0.3641 0.3641 0.2954 0.2954 0.2256 0.2256
0.0145 0.1373 0.1373 0.0518 0.0903 0.0903 0.3704 0.3704 0.4020 0.4020
0.3735 0.3142 0.3142 0.2761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1145.21479779
-Hartree energ DENC = -5297.32182736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.97712470
PAW double counting = 817254.72217191 -816851.53160855
entropy T*S EENTRO = -0.04311032
eigenvalues EBANDS = -1132.50994303
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -54.28806667 eV
energy without entropy = -54.24495635 energy(sigma->0) = -54.27369656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 65) ---------------------------------------
eigenvalue-minimisations : 1576
total energy-change (2. order) :-0.2208395E+07 (-0.1676817E+07)
number of electron 167.8795549 magnetization
augmentation part -0.0410143 magnetization
Broyden mixing:
rms(total) = 0.23221E+03 rms(broyden)= 0.23220E+03
rms(prec ) = 0.23250E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6207
2.4241 2.2087 1.7986 1.5198 1.0336 1.0336 0.9439 0.9439 1.0421 0.8733
0.8120 0.8120 0.6212 0.6212 0.7294 0.6547 0.6547 0.4644 0.4644 0.3069
0.3069 0.3962 0.3962 0.4502 0.4502 0.4032 0.3014 0.3014 0.3353 0.3353
0.1867 0.1867 0.2245 0.2245 0.0008 0.0129 0.0383 0.0799 0.0799 0.1533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1145.21479779
-Hartree energ DENC = -5288.29165555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.34388285
PAW double counting = 813138.80365058 -814577.81884185
entropy T*S EENTRO = -0.03152283
eigenvalues EBANDS = -2207693.79566635
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2208449.37102717 eV
energy without entropy = -2208449.33950434 energy(sigma->0) = -2208449.36051956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 66) ---------------------------------------
eigenvalue-minimisations : 1196
total energy-change (2. order) : 0.1963909E+07 (-0.1734533E+06)
number of electron 171.3879442 magnetization
augmentation part 0.8919603 magnetization
Broyden mixing:
rms(total) = 0.21106E+04 rms(broyden)= 0.21106E+04
rms(prec ) = 0.21106E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6044
2.4252 2.1990 1.8033 1.5182 1.0456 1.0456 0.9409 0.9409 0.9597 0.8686
0.8234 0.8234 0.6255 0.6255 0.7292 0.6519 0.6519 0.4576 0.4576 0.3167
0.3167 0.3925 0.3925 0.4465 0.4465 0.4213 0.3002 0.3002 0.3346 0.3346
0.1891 0.1891 0.2311 0.2311 0.1291 0.0649 0.0649 0.0754 0.0112 0.0012
0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1145.21479779
-Hartree energ DENC = -5266.21003591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.72826303
PAW double counting = 810747.40002355 -810696.21803809
entropy T*S EENTRO = -0.00992205
eigenvalues EBANDS = -245297.89994111
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -244540.79052462 eV
energy without entropy = -244540.78060256 energy(sigma->0) = -244540.78721727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 67) ---------------------------------------
eigenvalue-minimisations : 1220
total energy-change (2. order) : 0.2435246E+06 (-0.3226578E+04)
number of electron 179.5085875 magnetization
augmentation part 0.7399186 magnetization
Broyden mixing:
rms(total) = 0.13435E+02 rms(broyden)= 0.13164E+02
rms(prec ) = 0.15235E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5944
2.4352 2.2086 1.8126 1.4957 1.0744 1.0744 0.9348 0.9348 0.9731 0.7962
0.7962 0.6337 0.6337 0.7630 0.7630 0.6401 0.6401 0.4522 0.4522 0.3009
0.3009 0.3974 0.3974 0.4475 0.4475 0.3190 0.3190 0.3826 0.3826 0.3337
0.2510 0.2510 0.1136 0.1136 0.1940 0.1786 0.1786 0.0065 0.0010 0.0010
0.0481 0.0852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1145.21479779
-Hartree energ DENC = -5180.04668042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.48946162
PAW double counting = 684732.06528778 -684332.58983558
entropy T*S EENTRO = -0.03722323
eigenvalues EBANDS = -2220.49114544
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1016.19100930 eV
energy without entropy = -1016.15378607 energy(sigma->0) = -1016.17860155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 68) ---------------------------------------
eigenvalue-minimisations : 1468
total energy-change (2. order) : 0.6063530E+03 (-0.4228440E+03)
number of electron 182.1545604 magnetization
augmentation part 1.2158454 magnetization
Broyden mixing:
rms(total) = 0.12774E+02 rms(broyden)= 0.12763E+02
rms(prec ) = 0.13213E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6077
2.4280 2.1993 1.8611 1.5194 1.0511 1.0511 0.8163 0.8163 0.8156 0.8156
0.9315 0.6121 0.6121 0.7696 0.7696 0.7770 0.7770 0.6431 0.6431 0.4284
0.4284 0.5149 0.3033 0.3033 0.4385 0.4385 0.3441 0.3441 0.3685 0.3685
0.3338 0.3338 0.1618 0.1618 0.2454 0.2454 0.2133 0.0429 0.0429 0.0003
0.0003 0.0807 0.0807
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1145.21479779
-Hartree energ DENC = -5095.70293021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 111.65920500
PAW double counting = 472014.76188811 -471614.86649797
entropy T*S EENTRO = -0.00493966
eigenvalues EBANDS = -1708.10387616
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.83802491 eV
energy without entropy = -409.83308524 energy(sigma->0) = -409.83637835
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 69) ---------------------------------------
eigenvalue-minimisations : 1324
total energy-change (2. order) :-0.5691086E+02 (-0.2298260E+03)
number of electron 185.6885556 magnetization
augmentation part -1.3019679 magnetization
Broyden mixing:
rms(total) = 0.16581E+02 rms(broyden)= 0.16579E+02
rms(prec ) = 0.16997E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6080
2.4260 2.2019 1.8619 1.5467 1.0839 1.0839 0.8354 0.8354 0.6318 0.6318
0.8239 0.8239 0.9631 0.7576 0.7576 0.7715 0.7715 0.6174 0.6174 0.4826
0.4826 0.3433 0.3433 0.4025 0.4025 0.4907 0.4311 0.4311 0.3752 0.3752
0.1587 0.1587 0.3724 0.2499 0.2499 0.2923 0.2923 0.0065 0.0020 0.0006
0.0431 0.1188 0.1188 0.0845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1145.21479779
-Hartree energ DENC = -5253.90939686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 123.63642134
PAW double counting = 503803.67115790 -503403.51510945
entropy T*S EENTRO = -0.00485457
eigenvalues EBANDS = -1619.04622840
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -466.74888405 eV
energy without entropy = -466.74402948 energy(sigma->0) = -466.74726586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 70) ---------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) : 0.3206824E+03 ( 0.6400464E+02)
number of electron 182.9067283 magnetization
augmentation part -1.5886679 magnetization
Broyden mixing:
rms(total) = 0.13011E+02 rms(broyden)= 0.13010E+02
rms(prec ) = 0.13345E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6414
2.3398 2.3398 2.1254 2.1254 1.5769 0.9759 0.9759 1.2394 0.7827 0.7827
0.6357 0.6357 0.6638 0.6638 0.7207 0.7207 0.4361 0.4361 0.5423 0.3107
0.3107 0.4616 0.4616 0.1509 0.1509 0.0214 0.0006 0.0006 0.0623 0.0878
0.3561 0.3561 0.3702 0.3702 0.1595 0.2751 0.2461 0.2461 0.2689 0.2689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1145.21479779
-Hartree energ DENC = -5319.43289535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 134.11308342
PAW double counting = 550432.28024752 -550032.45427486
entropy T*S EENTRO = -0.01438656
eigenvalues EBANDS = -1242.97734757
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -146.06644742 eV
energy without entropy = -146.05206086 energy(sigma->0) = -146.06165190
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 71) ---------------------------------------
eigenvalue-minimisations : 1508
total energy-change (2. order) :-0.8151701E+02 ( 0.4840033E+02)
number of electron 176.6284333 magnetization
augmentation part -1.2109418 magnetization
Broyden mixing:
rms(total) = 0.14707E+02 rms(broyden)= 0.14705E+02
rms(prec ) = 0.15036E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6417
2.3752 2.3752 2.1174 2.1174 1.6248 1.0234 1.0234 1.1915 0.7026 0.7026
0.7987 0.7987 0.6194 0.6194 0.6869 0.6869 0.4695 0.4695 0.5880 0.3880
0.3880 0.4395 0.4395 0.3925 0.3925 0.2737 0.2737 0.4009 0.1536 0.1536
0.3265 0.2777 0.2777 0.2074 0.2074 0.0205 0.0008 0.0008 0.0727 0.1265
0.1043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1145.21479779
-Hartree energ DENC = -5306.70603952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 128.03539561
PAW double counting = 564159.45495886 -563758.92803898
entropy T*S EENTRO = -0.01739842
eigenvalues EBANDS = -1331.84146410
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -227.58346058 eV
energy without entropy = -227.56606215 energy(sigma->0) = -227.57766110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 72) ---------------------------------------
eigenvalue-minimisations : 1460
total energy-change (2. order) :-0.3237746E+03 ( 0.2661847E+01)
number of electron 175.0832604 magnetization
augmentation part -1.4491199 magnetization
Broyden mixing:
rms(total) = 0.14343E+02 rms(broyden)= 0.14342E+02
rms(prec ) = 0.14571E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6479
2.4308 2.4308 2.0814 1.9069 1.7681 0.9794 0.9794 1.1746 0.9073 0.9073
0.8175 0.8175 0.5226 0.5226 0.6047 0.6047 0.6933 0.6933 0.5841 0.3197
0.3197 0.4133 0.4133 0.1548 0.1548 0.0006 0.0006 0.0234 0.0695 0.0842
0.2131 0.2131 0.4443 0.4443 0.3807 0.3807 0.1682 0.2081 0.3989 0.3306
0.3306 0.3205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1145.21479779
-Hartree energ DENC = -5302.07130928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 113.50503397
PAW double counting = 589971.73988154 -589571.09520570
entropy T*S EENTRO = -0.00727738
eigenvalues EBANDS = -1645.84828414
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -551.35803502 eV
energy without entropy = -551.35075764 energy(sigma->0) = -551.35560922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 73) ---------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.1917374E+04 (-0.6044991E+02)
number of electron 172.3703701 magnetization
augmentation part -0.9406156 magnetization
Broyden mixing:
rms(total) = 0.13007E+02 rms(broyden)= 0.13006E+02
rms(prec ) = 0.13393E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6373
2.4404 2.4404 2.1222 1.8370 1.8370 0.9715 0.9715 0.9117 0.9117 1.0682
0.8152 0.8152 0.4696 0.4696 0.6459 0.6459 0.6676 0.6676 0.6628 0.3616
0.3616 0.4140 0.4140 0.1814 0.1814 0.0705 0.0705 0.0008 0.0008 0.0456
0.0793 0.2282 0.2282 0.4462 0.4462 0.3280 0.3280 0.1731 0.2107 0.3685
0.3685 0.3918 0.3353
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1145.21479779
-Hartree energ DENC = -5292.18222460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 109.06008136
PAW double counting = 625427.81873366 -625026.94487251
entropy T*S EENTRO = -0.00050243
eigenvalues EBANDS = -3568.90204547
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2468.73170402 eV
energy without entropy = -2468.73120159 energy(sigma->0) = -2468.73153654
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 74) ---------------------------------------
eigenvalue-minimisations : 1436
total energy-change (2. order) : 0.1514902E+04 (-0.1417676E+03)
number of electron 171.4492451 magnetization
augmentation part -2.3223955 magnetization
Broyden mixing:
rms(total) = 0.12161E+02 rms(broyden)= 0.12160E+02
rms(prec ) = 0.12674E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6305
2.4364 2.4364 2.1981 1.8528 1.8528 1.0109 1.0109 0.9193 0.9193 1.0699
0.8088 0.8088 0.4744 0.4744 0.6508 0.6508 0.6720 0.6720 0.6380 0.3676
0.3676 0.4138 0.4138 0.1934 0.1934 0.0995 0.0995 0.0008 0.0008 0.0294
0.0550 0.0812 0.2258 0.2258 0.4486 0.4486 0.3408 0.3408 0.1773 0.2129
0.4011 0.3488 0.3488 0.3485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1145.21479779
-Hartree energ DENC = -5300.95168172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.52223835
PAW double counting = 636390.89560425 -635989.76841042
entropy T*S EENTRO = 0.02035748
eigenvalues EBANDS = -2039.96652542
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -953.82929151 eV
energy without entropy = -953.84964899 energy(sigma->0) = -953.83607734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 75) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) :-0.2202606E+05 (-0.5338176E+02)
number of electron 173.0166343 magnetization
augmentation part -2.6003310 magnetization
Broyden mixing:
rms(total) = 0.10915E+02 rms(broyden)= 0.10914E+02
rms(prec ) = 0.11469E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6178
2.5583 2.4463 2.2103 1.7563 1.7563 1.1913 0.9885 0.9885 0.8448 0.8448
0.6203 0.6203 0.6527 0.6527 0.5819 0.4405 0.4405 0.3429 0.3429 0.4267
0.4267 0.3235 0.3235 0.4293 0.3899 0.3899 0.3271 0.2401 0.2401 0.0484
0.0348 0.1475 0.1475 0.0001 0.0023 0.0857 0.0857 0.1813 0.1108 0.0719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1145.21479779
-Hartree energ DENC = -5312.97509817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.25569087
PAW double counting = 629335.04641984 -628933.51621121
entropy T*S EENTRO = -0.01160309
eigenvalues EBANDS = -24053.10306967
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -22979.88474545 eV
energy without entropy = -22979.87314236 energy(sigma->0) = -22979.88087775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 76) ---------------------------------------
eigenvalue-minimisations : 1496
total energy-change (2. order) : 0.2204529E+05 (-0.7169348E+02)
number of electron 174.2735039 magnetization
augmentation part -2.3979594 magnetization
Broyden mixing:
rms(total) = 0.12726E+02 rms(broyden)= 0.12725E+02
rms(prec ) = 0.13109E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6104
2.5670 2.4503 2.2100 1.7836 1.7836 1.1986 0.9776 0.9776 0.8187 0.8187
0.6298 0.6298 0.6814 0.6814 0.5928 0.4597 0.4597 0.3700 0.3700 0.4172
0.4172 0.4362 0.3904 0.3904 0.3229 0.3229 0.1005 0.3274 0.2397 0.2397
0.2027 0.1549 0.1549 0.0150 0.0034 0.0001 0.1037 0.1037 0.0754 0.0754
0.0718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1145.21479779
-Hartree energ DENC = -5299.19915956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.20625678
PAW double counting = 549288.64184217 -548888.69382896
entropy T*S EENTRO = -0.01756223
eigenvalues EBANDS = -2025.94840134
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -934.59172716 eV
energy without entropy = -934.57416493 energy(sigma->0) = -934.58587308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 77) ---------------------------------------
eigenvalue-minimisations : 1264
total energy-change (2. order) :-0.1482265E+04 (-0.1374550E+03)
number of electron 170.3469084 magnetization
augmentation part -3.7551495 magnetization
Broyden mixing:
rms(total) = 0.11807E+02 rms(broyden)= 0.11806E+02
rms(prec ) = 0.12260E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5959
2.5629 2.4506 2.2115 1.7683 1.7683 1.1069 0.9723 0.9723 0.8177 0.8177
0.6289 0.6289 0.6854 0.6854 0.5957 0.4603 0.4603 0.3635 0.3635 0.4089
0.4089 0.4348 0.4001 0.4001 0.3255 0.3255 0.3251 0.1010 0.1944 0.1944
0.2296 0.2296 0.2027 0.1103 0.1103 0.0688 0.0688 0.0190 0.0031 0.0001
0.0724 0.0724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1145.21479779
-Hartree energ DENC = -5314.31759772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 112.17483387
PAW double counting = 550270.81067844 -549870.19635975
entropy T*S EENTRO = -0.00672325
eigenvalues EBANDS = -3497.74030238
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2416.85634482 eV
energy without entropy = -2416.84962157 energy(sigma->0) = -2416.85410374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 78) ---------------------------------------
eigenvalue-minimisations : 1512
total energy-change (2. order) :-0.1329601E+05 (-0.4139435E+04)
number of electron 171.5756542 magnetization
augmentation part -4.3149991 magnetization
Broyden mixing:
rms(total) = 0.10356E+02 rms(broyden)= 0.10356E+02
rms(prec ) = 0.10996E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5836
2.5447 2.4441 2.2040 1.7571 1.7571 1.1518 0.9508 0.9508 0.8154 0.8154
0.6295 0.6295 0.7238 0.7238 0.4698 0.4698 0.5761 0.3465 0.3465 0.4033
0.4033 0.3445 0.3445 0.4356 0.4005 0.4005 0.3266 0.0708 0.0708 0.1947
0.1947 0.2130 0.2130 0.2313 0.1177 0.1177 0.0725 0.0725 0.0081 0.0001
0.0049 0.0744 0.0744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1145.21479779
-Hartree energ DENC = -5317.61940455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.80166362
PAW double counting = 547030.11032720 -546629.22004562
entropy T*S EENTRO = -0.04625123
eigenvalues EBANDS = -16782.31121391
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15712.86579852 eV
energy without entropy = -15712.81954729 energy(sigma->0) = -15712.85038144
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 79) ---------------------------------------
eigenvalue-minimisations : 1456
total energy-change (2. order) : 0.1304667E+05 (-0.1249320E+03)
number of electron 169.8256435 magnetization
augmentation part -5.1607332 magnetization
Broyden mixing:
rms(total) = 0.11002E+02 rms(broyden)= 0.11001E+02
rms(prec ) = 0.11833E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5737
2.5421 2.4449 2.2043 1.7684 1.7684 1.1678 0.9715 0.9715 0.8171 0.8171
0.6329 0.6329 0.7331 0.7331 0.4725 0.4725 0.5546 0.3319 0.3319 0.4048
0.4048 0.3554 0.3554 0.4342 0.3990 0.3990 0.3290 0.0998 0.1955 0.1955
0.2396 0.2117 0.2117 0.0492 0.1141 0.1141 0.0796 0.0796 0.0211 0.0746
0.0746 0.0024 0.0001 0.0296
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1145.21479779
-Hartree energ DENC = -5309.65060744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.13026092
PAW double counting = 546828.38115381 -546427.79775528
entropy T*S EENTRO = -0.03753020
eigenvalues EBANDS = -3745.64283139
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2666.19818360 eV
energy without entropy = -2666.16065340 energy(sigma->0) = -2666.18567353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 80) ---------------------------------------
eigenvalue-minimisations : 1368
total energy-change (2. order) :-0.8724240E+05 (-0.8342550E+05)
number of electron 163.6210387 magnetization
augmentation part -5.9354081 magnetization
Broyden mixing:
rms(total) = 0.10787E+02 rms(broyden)= 0.10784E+02
rms(prec ) = 0.11398E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5644
2.5849 2.4631 2.1979 1.6914 1.6914 0.8972 0.8972 0.7015 0.7015 0.8800
0.8342 0.8342 0.5528 0.5528 0.2980 0.2980 0.4669 0.4669 0.4281 0.3959
0.3959 0.3398 0.3229 0.3229 0.1008 0.1008 0.1804 0.1743 0.1743 0.0485
0.1310 0.1310 0.0878 0.0878 0.0584 0.0584 0.0247 0.0035 0.0000 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1145.21479779
-Hartree energ DENC = -5309.43915521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.38318228
PAW double counting = 545371.07049709 -544970.36059288
entropy T*S EENTRO = 0.02042941
eigenvalues EBANDS = -90984.68987949
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89908.59639282 eV
energy without entropy = -89908.61682223 energy(sigma->0) = -89908.60320262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 81) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) :-0.5177584E+06 (-0.5427147E+06)
number of electron 173.2139021 magnetization
augmentation part -5.1023873 magnetization
Broyden mixing:
rms(total) = 0.18719E+02 rms(broyden)= 0.18716E+02
rms(prec ) = 0.19056E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5557
2.6004 2.4633 2.2035 1.7218 1.7218 0.9273 0.9273 0.8585 0.8585 0.8213
0.6673 0.6673 0.5391 0.5391 0.4772 0.4772 0.2995 0.2995 0.4286 0.4068
0.4068 0.3372 0.3372 0.2879 0.1172 0.1172 0.0619 0.2084 0.1481 0.1481
0.1701 0.1069 0.1069 0.1074 0.0393 0.0393 0.0664 0.0664 0.0060 0.0002
0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1145.21479779
-Hartree energ DENC = -5286.37031709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 87.08403955
PAW double counting = 589148.78370421 -588748.58636102
entropy T*S EENTRO = 0.00735075
eigenvalues EBANDS = -608750.35753506
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -607667.01999268 eV
energy without entropy = -607667.02734343 energy(sigma->0) = -607667.02244293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 82) ---------------------------------------
eigenvalue-minimisations : 1232
total energy-change (2. order) :-0.3879973E+12 (-0.3864346E+12)
number of electron 173.2054921 magnetization
augmentation part -6.0700256 magnetization
Broyden mixing:
rms(total) = 0.16535E+03 rms(broyden)= 0.16533E+03
rms(prec ) = 0.16597E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5427
2.6045 2.4701 2.2042 1.7194 1.7194 0.9329 0.9329 0.8476 0.8476 0.8276
0.6515 0.6515 0.5408 0.5408 0.4745 0.4745 0.4297 0.4091 0.4091 0.2979
0.2979 0.3299 0.3299 0.2860 0.1267 0.1267 0.2113 0.2113 0.1554 0.1554
0.0615 0.1006 0.1006 0.0938 0.0631 0.0631 0.0405 0.0405 0.0063 0.0059
0.0002 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1145.21479779
-Hartree energ DENC = -5286.39765150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52356373
PAW double counting = 588695.14567026 -588297.11631468
entropy T*S EENTRO = -0.01880632
eigenvalues EBANDS = ******************
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 83) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) : 0.3879979E+12 (-0.7201039E+04)
number of electron 186.8861180 magnetization
augmentation part -7.8667018 magnetization
Broyden mixing:
rms(total) = 0.28109E+02 rms(broyden)= 0.28049E+02
rms(prec ) = 0.28380E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5314
2.6006 2.4696 2.1960 1.6809 1.6809 0.9433 0.9433 0.8772 0.8335 0.8335
0.6351 0.6351 0.5496 0.5496 0.4769 0.4769 0.3214 0.3214 0.4458 0.4037
0.4037 0.3459 0.3459 0.2888 0.1180 0.1180 0.2163 0.2066 0.1672 0.1672
0.0556 0.1085 0.1085 0.0439 0.0439 0.0639 0.0639 0.0773 0.0211 0.0059
0.0042 0.0002 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1145.21479779
-Hartree energ DENC = -5287.95214957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 113.92247902
PAW double counting = 584640.61581526 -584240.76965351
entropy T*S EENTRO = -0.01879064
eigenvalues EBANDS = -9871.65115130
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -8763.43432476 eV
energy without entropy = -8763.41553412 energy(sigma->0) = -8763.42806121
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 84) ---------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) : 0.7762473E+04 (-0.6080200E+03)
number of electron 188.4131947 magnetization
augmentation part -8.4026825 magnetization
Broyden mixing:
rms(total) = 0.17350E+02 rms(broyden)= 0.17345E+02
rms(prec ) = 0.17884E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5210
2.5996 2.4684 2.1959 1.6634 1.6634 0.9491 0.9491 0.8977 0.8223 0.8223
0.6324 0.6324 0.5523 0.5523 0.4725 0.4725 0.3280 0.3280 0.4476 0.4018
0.4018 0.3675 0.3291 0.1329 0.1329 0.2835 0.1829 0.1829 0.2168 0.2063
0.0523 0.0523 0.1089 0.1089 0.0800 0.0639 0.0639 0.0420 0.0420 0.0074
0.0074 0.0045 0.0002 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1145.21479779
-Hartree energ DENC = -5294.94754066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 140.71268970
PAW double counting = 585889.33798646 -585489.52771430
entropy T*S EENTRO = 0.02865322
eigenvalues EBANDS = -2128.98427541
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1000.96107502 eV
energy without entropy = -1000.98972823 energy(sigma->0) = -1000.97062609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 85) ---------------------------------------
eigenvalue-minimisations : 1348
total energy-change (2. order) :-0.5221456E+08 (-0.2329693E+08)
number of electron 170.4560820 magnetization
augmentation part -5.2700499 magnetization
Broyden mixing:
rms(total) = 0.31230E+02 rms(broyden)= 0.31137E+02
rms(prec ) = 0.32487E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4893
2.4829 2.1814 2.1814 1.5163 1.5163 0.9222 0.9222 0.7533 0.7533 0.5606
0.5606 0.5807 0.5807 0.5081 0.3624 0.3624 0.3449 0.3449 0.1866 0.2583
0.2480 0.2480 0.1613 0.1613 0.1139 0.1139 0.0687 0.0687 0.1158 0.1158
0.0805 0.0805 0.0422 0.0218 0.0218 0.0115 0.0115 0.0048 0.0004 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1145.21479779
-Hartree energ DENC = -5316.14419711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 145.32117809
PAW double counting = 586361.17698477 -585961.01679142
entropy T*S EENTRO = 0.01127518
eigenvalues EBANDS = -52216674.39289264
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -52215562.62531716 eV
energy without entropy =-52215562.63659234 energy(sigma->0) =-52215562.62907555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 86) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) : 0.5221141E+08 (-0.3617169E+04)
number of electron 173.0657932 magnetization
augmentation part -6.9439783 magnetization
Broyden mixing:
rms(total) = 0.12780E+02 rms(broyden)= 0.12648E+02
rms(prec ) = 0.13041E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4830
2.4852 2.1706 2.1706 1.5473 1.5473 0.9652 0.9652 0.7354 0.7354 0.5923
0.5923 0.5302 0.5302 0.5190 0.3488 0.3488 0.3186 0.3186 0.1891 0.2948
0.2737 0.1380 0.1628 0.1628 0.1852 0.1852 0.1746 0.1151 0.1151 0.0649
0.0621 0.0735 0.0735 0.0365 0.0200 0.0200 0.0135 0.0135 0.0054 0.0002
0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1145.21479779
-Hartree energ DENC = -5290.68126962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 97.43289667
PAW double counting = 719245.19501738 -718843.40117744
entropy T*S EENTRO = -0.02427299
eigenvalues EBANDS = -5244.13503568
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4153.19471572 eV
energy without entropy = -4153.17044272 energy(sigma->0) = -4153.18662472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 87) ---------------------------------------
eigenvalue-minimisations : 1356
total energy-change (2. order) :-0.9713676E+04 (-0.4151927E+03)
number of electron 181.0866393 magnetization
augmentation part -8.6162260 magnetization
Broyden mixing:
rms(total) = 0.15272E+02 rms(broyden)= 0.15265E+02
rms(prec ) = 0.16017E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4746
2.4881 2.1781 2.1781 1.5485 1.5485 0.9527 0.9527 0.8333 0.6734 0.5920
0.5920 0.5567 0.5567 0.5221 0.3542 0.3542 0.3278 0.3278 0.2994 0.1876
0.2700 0.1612 0.1710 0.1710 0.1801 0.1801 0.1756 0.1036 0.1036 0.0730
0.0749 0.0749 0.0414 0.0286 0.0286 0.0221 0.0126 0.0126 0.0098 0.0098
0.0002 0.0019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1145.21479779
-Hartree energ DENC = -5288.29814866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 97.34557033
PAW double counting = 718488.40231024 -718086.15115821
entropy T*S EENTRO = -0.04340917
eigenvalues EBANDS = -14960.54549511
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -13866.87120460 eV
energy without entropy = -13866.82779543 energy(sigma->0) = -13866.85673488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 88) ---------------------------------------
eigenvalue-minimisations : 1460
total energy-change (2. order) :-0.6769688E+05 (-0.5297988E+05)
number of electron 173.5546098 magnetization
augmentation part -6.6832850 magnetization
Broyden mixing:
rms(total) = 0.16222E+02 rms(broyden)= 0.16219E+02
rms(prec ) = 0.16736E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4651
2.4784 2.1822 2.1822 1.5506 1.5506 0.9422 0.9422 0.8583 0.6442 0.5905
0.5905 0.5646 0.5646 0.5144 0.3476 0.3476 0.3282 0.3282 0.1774 0.1774
0.1988 0.1988 0.2905 0.2649 0.1856 0.1779 0.1779 0.0848 0.1084 0.1084
0.0703 0.0703 0.0397 0.0397 0.0397 0.0169 0.0170 0.0170 0.0100 0.0166
0.0050 0.0001 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1145.21479779
-Hartree energ DENC = -5283.39898216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 115.39827452
PAW double counting = 715183.88180236 -714781.45326213
entropy T*S EENTRO = -0.02109690
eigenvalues EBANDS = -82680.57367196
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -81563.74781030 eV
energy without entropy = -81563.72671340 energy(sigma->0) = -81563.74077800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 89) ---------------------------------------
eigenvalue-minimisations : 1304
total energy-change (2. order) :-0.9431861E+05 (-0.1209834E+06)
number of electron 160.0051344 magnetization
augmentation part -6.0536935 magnetization
Broyden mixing:
rms(total) = 0.11573E+02 rms(broyden)= 0.11565E+02
rms(prec ) = 0.12173E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4637
2.4922 2.2592 2.2592 1.5297 1.5297 0.8634 0.8634 0.8341 0.6697 0.6697
0.6624 0.5527 0.5527 0.5175 0.4038 0.4038 0.3816 0.3816 0.1823 0.2808
0.2808 0.1776 0.1776 0.2055 0.2055 0.1089 0.1089 0.1635 0.1175 0.1175
0.0734 0.0734 0.0605 0.0605 0.0254 0.0254 0.0176 0.0434 0.0279 0.0279
0.0094 0.0053 0.0002 0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1145.21479779
-Hartree energ DENC = -5281.72216730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 98.34729349
PAW double counting = 712522.59822672 -712120.20623880
entropy T*S EENTRO = 0.00571159
eigenvalues EBANDS = -176983.80347865
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -175882.36152699 eV
energy without entropy = -175882.36723857 energy(sigma->0) = -175882.36343085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 90) ---------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) :-0.1974450E+07 (-0.7620523E+06)
number of electron 163.6984378 magnetization
augmentation part -7.6303696 magnetization
Broyden mixing:
rms(total) = 0.16864E+02 rms(broyden)= 0.16863E+02
rms(prec ) = 0.17359E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4021
2.2348 2.2348 1.9366 1.4275 0.7810 0.7810 0.6854 0.6854 0.4467 0.4467
0.4789 0.4789 0.2635 0.3245 0.3245 0.3751 0.3751 0.2160 0.2160 0.2173
0.2173 0.1378 0.1378 0.0925 0.0925 0.0698 0.0698 0.0571 0.0607 0.0469
0.0469 0.0315 0.0315 0.0126 0.0153 0.0153 0.0135 0.0034 0.0019 0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1145.21479779
-Hartree energ DENC = -5189.24628087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 65.16374899
PAW double counting = 670046.02950531 -669640.41131436
entropy T*S EENTRO = -0.02127712
eigenvalues EBANDS = -2151496.03835914
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2150332.10485121 eV
energy without entropy = -2150332.08357409 energy(sigma->0) = -2150332.09775884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 91) ---------------------------------------
eigenvalue-minimisations : 1128
total energy-change (2. order) : 0.1594828E+07 (-0.4263747E+06)
number of electron 157.6562888 magnetization
augmentation part -7.1866530 magnetization
Broyden mixing:
rms(total) = 0.14771E+02 rms(broyden)= 0.14770E+02
rms(prec ) = 0.15259E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3963
2.2417 2.2417 1.9249 1.4352 0.8036 0.8036 0.6666 0.6666 0.4711 0.4711
0.4575 0.4575 0.2903 0.4021 0.4021 0.2807 0.2807 0.2050 0.2050 0.2149
0.2149 0.1432 0.1432 0.0853 0.0853 0.0974 0.0974 0.0539 0.0539 0.0760
0.0364 0.0364 0.0467 0.0467 0.0389 0.0389 0.0142 0.0142 0.0037 0.0012
0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1145.21479779
-Hartree energ DENC = -5110.22090181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 67.34372467
PAW double counting = 625531.15074288 -625123.70181735
entropy T*S EENTRO = -0.00512113
eigenvalues EBANDS = -556751.56908975
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -555504.58333650 eV
energy without entropy = -555504.57821538 energy(sigma->0) = -555504.58162946
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 92) ---------------------------------------
eigenvalue-minimisations : 1172
total energy-change (2. order) :-0.1112900E+07 (-0.7117231E+06)
number of electron 153.5655504 magnetization
augmentation part -5.8239703 magnetization
Broyden mixing:
rms(total) = 0.12117E+02 rms(broyden)= 0.12116E+02
rms(prec ) = 0.12594E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3895
2.2426 2.2426 1.9249 1.4165 0.8429 0.8429 0.6417 0.6417 0.4406 0.4406
0.4632 0.4632 0.2772 0.3156 0.3156 0.3952 0.2461 0.2461 0.2873 0.2648
0.2648 0.1540 0.1374 0.1374 0.0717 0.0717 0.0838 0.0838 0.0546 0.0466
0.0631 0.0473 0.0473 0.0289 0.0289 0.0334 0.0181 0.0181 0.0126 0.0039
0.0014 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1145.21479779
-Hartree energ DENC = -5111.31550231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 55.13357336
PAW double counting = 625018.68579554 -624611.28871058
entropy T*S EENTRO = -0.01446321
eigenvalues EBANDS = -1669638.18601111
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1668404.56619234 eV
energy without entropy = -1668404.55172912 energy(sigma->0) = -1668404.56137127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 93) ---------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) : 0.7954424E+06 (-0.2705408E+06)
number of electron 156.3545405 magnetization
augmentation part -7.4400073 magnetization
Broyden mixing:
rms(total) = 0.21069E+02 rms(broyden)= 0.21069E+02
rms(prec ) = 0.21417E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3847
2.2480 2.2480 1.9231 1.4188 0.8473 0.8473 0.6279 0.6279 0.4342 0.4342
0.4495 0.4495 0.4222 0.2758 0.3058 0.3058 0.3146 0.3146 0.2345 0.2345
0.1789 0.2275 0.1986 0.1378 0.1378 0.0913 0.0913 0.0546 0.0530 0.0530
0.0436 0.0638 0.0489 0.0419 0.0419 0.0273 0.0273 0.0206 0.0206 0.0133
0.0039 0.0005 0.0014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1145.21479779
-Hartree energ DENC = -5107.08508843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 45.77260462
PAW double counting = 605237.02184601 -604828.40963254
entropy T*S EENTRO = 0.00261909
eigenvalues EBANDS = -874191.92068294
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -872962.19920822 eV
energy without entropy = -872962.20182730 energy(sigma->0) = -872962.20008125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 94) ---------------------------------------
eigenvalue-minimisations : 1148
total energy-change (2. order) : 0.6367093E+06 (-0.1509692E+06)
number of electron 155.2586030 magnetization
augmentation part -7.3864109 magnetization
Broyden mixing:
rms(total) = 0.16328E+02 rms(broyden)= 0.16328E+02
rms(prec ) = 0.16826E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3874
2.2504 2.2504 1.9281 1.4213 0.9317 0.9317 0.6455 0.6455 0.4709 0.4709
0.4635 0.4635 0.3515 0.3515 0.2670 0.3091 0.3091 0.2045 0.2704 0.2704
0.2801 0.2045 0.1667 0.1667 0.1369 0.1369 0.1096 0.1096 0.0743 0.0743
0.0563 0.0442 0.0635 0.0517 0.0405 0.0405 0.0187 0.0187 0.0142 0.0142
0.0091 0.0044 0.0023 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1145.21479779
-Hartree energ DENC = -5099.80842274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 51.42610200
PAW double counting = 608673.18206379 -608265.64511381
entropy T*S EENTRO = -0.02027560
eigenvalues EBANDS = -237494.43617665
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -236252.88269704 eV
energy without entropy = -236252.86242144 energy(sigma->0) = -236252.87593851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 95) ---------------------------------------
eigenvalue-minimisations : 1240
total energy-change (2. order) :-0.3195604E+06 (-0.4050243E+06)
number of electron 155.4248431 magnetization
augmentation part -5.8576352 magnetization
Broyden mixing:
rms(total) = 0.22715E+02 rms(broyden)= 0.22715E+02
rms(prec ) = 0.22985E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3296
2.2286 2.0292 1.2665 1.2665 0.6501 0.6501 0.4992 0.4232 0.4232 0.3441
0.3441 0.3349 0.3349 0.2654 0.2654 0.1487 0.1278 0.1278 0.1377 0.1377
0.1483 0.1483 0.1523 0.1184 0.1184 0.0578 0.0783 0.0629 0.0629 0.0374
0.0374 0.0259 0.0444 0.0358 0.0172 0.0172 0.0136 0.0038 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1145.21479779
-Hartree energ DENC = -5089.71149758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 47.81384074
PAW double counting = 604768.86691637 -604362.03291997
entropy T*S EENTRO = 0.00563815
eigenvalues EBANDS = -557060.61661493
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -555813.25551125 eV
energy without entropy = -555813.26114940 energy(sigma->0) = -555813.25739063
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 96) ---------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) : 0.2122528E+06 (-0.3177159E+06)
number of electron 154.1467322 magnetization
augmentation part -5.5727345 magnetization
Broyden mixing:
rms(total) = 0.20244E+02 rms(broyden)= 0.20243E+02
rms(prec ) = 0.20607E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3247
2.2284 2.0496 1.2655 1.2655 0.6504 0.6504 0.4946 0.4235 0.4235 0.3395
0.3395 0.3275 0.3275 0.2829 0.2829 0.1406 0.1239 0.1239 0.1358 0.1358
0.1615 0.1615 0.1672 0.1260 0.0703 0.0971 0.0971 0.0394 0.0394 0.0774
0.0622 0.0622 0.0243 0.0445 0.0331 0.0106 0.0106 0.0036 0.0001 0.0071
0.0071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1145.21479779
-Hartree energ DENC = -5033.08356676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 44.79693778
PAW double counting = 628648.72082558 -628243.88818187
entropy T*S EENTRO = -0.01595960
eigenvalues EBANDS = -344859.41407382
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -343560.46489271 eV
energy without entropy = -343560.44893311 energy(sigma->0) = -343560.45957284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 97) ---------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) :-0.2677230E+06 (-0.4237043E+06)
number of electron 157.7355079 magnetization
augmentation part -6.3779984 magnetization
Broyden mixing:
rms(total) = 0.35675E+02 rms(broyden)= 0.35674E+02
rms(prec ) = 0.35841E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3201
2.2283 2.0489 1.2707 1.2707 0.6492 0.6492 0.5048 0.4322 0.4322 0.3515
0.3515 0.3268 0.3268 0.2851 0.2851 0.1519 0.1258 0.1258 0.1327 0.1327
0.1468 0.1468 0.1665 0.1597 0.1180 0.1180 0.0676 0.0676 0.0706 0.0603
0.0384 0.0384 0.0441 0.0362 0.0176 0.0176 0.0163 0.0116 0.0032 0.0001
0.0092 0.0092
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1145.21479779
-Hartree energ DENC = -5018.52017148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 41.49391160
PAW double counting = 626475.18151081 -626070.31308273
entropy T*S EENTRO = -0.02439659
eigenvalues EBANDS = -612593.74601620
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -611283.50911862 eV
energy without entropy = -611283.48472202 energy(sigma->0) = -611283.50098642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 98) ---------------------------------------
eigenvalue-minimisations : 1208
total energy-change (2. order) : 0.4402420E+06 (-0.1576899E+06)
number of electron 156.5698589 magnetization
augmentation part -7.6555497 magnetization
Broyden mixing:
rms(total) = 0.25359E+02 rms(broyden)= 0.25358E+02
rms(prec ) = 0.25752E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3150
2.2212 2.0436 1.2755 1.2755 0.6487 0.6487 0.5096 0.4306 0.4306 0.3661
0.3661 0.3183 0.3183 0.2901 0.2901 0.1601 0.1543 0.1543 0.1790 0.1790
0.1648 0.1608 0.1214 0.1214 0.0936 0.0936 0.0737 0.0737 0.0679 0.0488
0.0488 0.0418 0.0351 0.0243 0.0243 0.0211 0.0211 0.0171 0.0138 0.0131
0.0001 0.0039 0.0015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1145.21479779
-Hartree energ DENC = -5021.49861537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 48.87424387
PAW double counting = 627659.82883012 -627254.99346274
entropy T*S EENTRO = 0.00856545
eigenvalues EBANDS = -172356.15220881
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -171041.51352150 eV
energy without entropy = -171041.52208695 energy(sigma->0) = -171041.51637665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 99) ---------------------------------------
eigenvalue-minimisations : 1244
total energy-change (2. order) :-0.3148397E+06 (-0.3693979E+06)
number of electron 149.3659131 magnetization
augmentation part -6.6810531 magnetization
Broyden mixing:
rms(total) = 0.28933E+02 rms(broyden)= 0.28932E+02
rms(prec ) = 0.29150E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3098
2.2015 2.0038 1.2777 1.2777 0.6515 0.6515 0.5041 0.4278 0.4278 0.3961
0.3961 0.2994 0.2994 0.2829 0.2829 0.1560 0.1619 0.1619 0.1987 0.1987
0.1999 0.1467 0.1131 0.1131 0.0929 0.0929 0.0510 0.0510 0.0696 0.0696
0.0706 0.0548 0.0363 0.0363 0.0270 0.0443 0.0346 0.0198 0.0198 0.0156
0.0107 0.0037 0.0003 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1145.21479779
-Hartree energ DENC = -5022.92066770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 46.80453266
PAW double counting = 627517.99567688 -627113.19311689
entropy T*S EENTRO = 0.00338468
eigenvalues EBANDS = -487192.35289931
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -485881.24396371 eV
energy without entropy = -485881.24734839 energy(sigma->0) = -485881.24509193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 100) ---------------------------------------
eigenvalue-minimisations : 1252
total energy-change (2. order) : 0.1810751E+06 (-0.1946349E+06)
number of electron 152.7240923 magnetization
augmentation part -7.5350634 magnetization
Broyden mixing:
rms(total) = 0.31671E+02 rms(broyden)= 0.31670E+02
rms(prec ) = 0.32001E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2618
2.2250 1.3472 1.3472 0.7404 0.5346 0.5346 0.3980 0.3539 0.3539 0.2517
0.2517 0.2549 0.1727 0.1658 0.1658 0.1707 0.1218 0.1218 0.0929 0.0929
0.0859 0.0859 0.0841 0.0841 0.0524 0.0524 0.0451 0.0343 0.0343 0.0487
0.0487 0.0326 0.0326 0.0147 0.0158 0.0158 0.0043 0.0013 0.0013 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1145.21479779
-Hartree energ DENC = -5025.47126252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 33.23647511
PAW double counting = 628362.49921195 -627957.61541262
entropy T*S EENTRO = -0.00230639
eigenvalues EBANDS = -306101.25019309
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -304806.18436157 eV
energy without entropy = -304806.18205518 energy(sigma->0) = -304806.18359278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 101) ---------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) : 0.2018434E+06 (-0.6158572E+05)
number of electron 145.0517028 magnetization
augmentation part -8.4811467 magnetization
Broyden mixing:
rms(total) = 0.21613E+02 rms(broyden)= 0.21611E+02
rms(prec ) = 0.22117E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2641
2.2273 1.3521 1.3521 0.7372 0.5859 0.5859 0.4119 0.4119 0.3885 0.2790
0.2790 0.2358 0.1540 0.1767 0.1548 0.1548 0.1221 0.1221 0.1298 0.1298
0.0993 0.0993 0.0785 0.0785 0.0567 0.0567 0.0466 0.0601 0.0432 0.0432
0.0226 0.0226 0.0163 0.0163 0.0335 0.0290 0.0142 0.0142 0.0040 0.0002
0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1145.21479779
-Hartree energ DENC = -4988.99735515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 32.69488772
PAW double counting = 604725.49984763 -604320.79273859
entropy T*S EENTRO = -0.00725325
eigenvalues EBANDS = -104293.63700417
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102962.82048983 eV
energy without entropy = -102962.81323658 energy(sigma->0) = -102962.81807208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 102) ---------------------------------------
eigenvalue-minimisations : 1192
total energy-change (2. order) :-0.2178464E+06 (-0.2348101E+06)
number of electron 148.9466815 magnetization
augmentation part -9.3918430 magnetization
Broyden mixing:
rms(total) = 0.79243E+02 rms(broyden)= 0.79242E+02
rms(prec ) = 0.79360E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2597
2.2265 1.3602 1.3602 0.7289 0.5872 0.5872 0.4047 0.4047 0.3485 0.2973
0.2973 0.2752 0.1928 0.1928 0.1620 0.1696 0.1355 0.1355 0.1092 0.1092
0.0795 0.0795 0.0786 0.0773 0.0539 0.0539 0.0652 0.0435 0.0399 0.0399
0.0351 0.0351 0.0345 0.0271 0.0246 0.0246 0.0073 0.0073 0.0074 0.0074
0.0012 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1145.21479779
-Hartree energ DENC = -4960.20186685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 17.23917999
PAW double counting = 606966.77456563 -606562.13936918
entropy T*S EENTRO = -0.00829197
eigenvalues EBANDS = -322153.26219583
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -320809.17885224 eV
energy without entropy = -320809.17056027 energy(sigma->0) = -320809.17608825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 103) ---------------------------------------
eigenvalue-minimisations : 1232
total energy-change (2. order) : 0.1679704E+06 (-0.7433424E+05)
number of electron 145.2658184 magnetization
augmentation part -9.0932574 magnetization
Broyden mixing:
rms(total) = 0.31072E+02 rms(broyden)= 0.31071E+02
rms(prec ) = 0.31410E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2565
2.2222 1.3680 1.3680 0.7296 0.5438 0.5438 0.4199 0.4199 0.3483 0.3062
0.3062 0.2281 0.2281 0.2624 0.1520 0.1344 0.1344 0.1385 0.1385 0.1110
0.1110 0.0864 0.0864 0.0579 0.0579 0.0828 0.0436 0.0633 0.0461 0.0461
0.0464 0.0464 0.0241 0.0241 0.0226 0.0226 0.0245 0.0226 0.0049 0.0049
0.0031 0.0005 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1145.21479779
-Hartree energ DENC = -4961.55831339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 24.46239184
PAW double counting = 605560.73485730 -605156.10070232
entropy T*S EENTRO = 0.00811126
eigenvalues EBANDS = -154188.79127756
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -152838.82580689 eV
energy without entropy = -152838.83391815 energy(sigma->0) = -152838.82851064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 104) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) : 0.4770278E+05 (-0.6579164E+05)
number of electron 143.2199695 magnetization
augmentation part -9.1585651 magnetization
Broyden mixing:
rms(total) = 0.28783E+02 rms(broyden)= 0.28782E+02
rms(prec ) = 0.28998E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2560
2.2189 1.3632 1.3632 0.7276 0.5512 0.5512 0.4977 0.4325 0.4325 0.2616
0.2616 0.2615 0.2273 0.2273 0.1553 0.1559 0.1559 0.1459 0.1459 0.0982
0.0982 0.1043 0.1043 0.0983 0.0572 0.0572 0.0580 0.0580 0.0672 0.0672
0.0428 0.0412 0.0412 0.0257 0.0226 0.0199 0.0199 0.0135 0.0135 0.0078
0.0078 0.0028 0.0001 0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1145.21479779
-Hartree energ DENC = -4956.14781497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 17.40973192
PAW double counting = 595836.01258409 -595430.67239415
entropy T*S EENTRO = 0.01422055
eigenvalues EBANDS = -106485.08121582
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105136.04576241 eV
energy without entropy = -105136.05998296 energy(sigma->0) = -105136.05050260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 105) ---------------------------------------
eigenvalue-minimisations : 1136
total energy-change (2. order) :-0.2988849E+06 (-0.7025486E+05)
number of electron 147.7682211 magnetization
augmentation part -10.7752304 magnetization
Broyden mixing:
rms(total) = 0.34659E+02 rms(broyden)= 0.34658E+02
rms(prec ) = 0.35050E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2046
1.3772 1.3772 0.8981 0.4118 0.4118 0.3539 0.3539 0.2556 0.2556 0.2296
0.2296 0.2080 0.2080 0.1469 0.1440 0.1440 0.1442 0.1442 0.1409 0.0827
0.0827 0.0766 0.0673 0.0560 0.0560 0.0470 0.0393 0.0393 0.0404 0.0242
0.0242 0.0182 0.0182 0.0221 0.0207 0.0210 0.0109 0.0002 0.0013 0.0030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1145.21479779
-Hartree energ DENC = -4945.39942583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 13.74607574
PAW double counting = 584775.39603527 -584367.47394892
entropy T*S EENTRO = -0.02711701
eigenvalues EBANDS = -405379.57368409
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404020.91293886 eV
energy without entropy = -404020.88582185 energy(sigma->0) = -404020.90389986
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 106) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) : 0.2696430E+06 (-0.8142642E+05)
number of electron 141.4297748 magnetization
augmentation part -9.1459381 magnetization
Broyden mixing:
rms(total) = 0.38409E+02 rms(broyden)= 0.38408E+02
rms(prec ) = 0.38654E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2020
1.3735 1.3735 0.9014 0.4303 0.4303 0.3504 0.3504 0.2822 0.2290 0.2290
0.2033 0.2033 0.1452 0.1945 0.1945 0.1655 0.1655 0.1399 0.1399 0.0938
0.0605 0.0605 0.0639 0.0639 0.0597 0.0559 0.0559 0.0364 0.0364 0.0407
0.0229 0.0229 0.0219 0.0219 0.0220 0.0124 0.0128 0.0128 0.0002 0.0013
0.0033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1145.21479779
-Hartree energ DENC = -4907.95976016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 20.36423375
PAW double counting = 556302.68821068 -555891.84504709
entropy T*S EENTRO = 0.02024237
eigenvalues EBANDS = -135783.58629216
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134377.89928664 eV
energy without entropy = -134377.91952900 energy(sigma->0) = -134377.90603409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 107) ---------------------------------------
eigenvalue-minimisations : 1136
total energy-change (2. order) :-0.4205229E+07 (-0.4249076E+07)
number of electron 140.3588822 magnetization
augmentation part -8.3546204 magnetization
Broyden mixing:
rms(total) = 0.33032E+02 rms(broyden)= 0.33032E+02
rms(prec ) = 0.33288E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2015
1.3736 1.3736 0.9825 0.4455 0.4455 0.3429 0.3429 0.2829 0.2256 0.2256
0.2142 0.2142 0.1897 0.1897 0.1654 0.1654 0.1419 0.1419 0.1213 0.0914
0.0924 0.0777 0.0777 0.0563 0.0563 0.0609 0.0509 0.0509 0.0420 0.0384
0.0384 0.0264 0.0264 0.0222 0.0194 0.0194 0.0128 0.0080 0.0080 0.0017
0.0002 0.0020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1145.21479779
-Hartree energ DENC = -4906.14929761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 9.11097766
PAW double counting = 553690.35438231 -553279.02869452
entropy T*S EENTRO = -0.03087580
eigenvalues EBANDS = -4341003.24337589
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4339606.56775787 eV
energy without entropy = -4339606.53688207 energy(sigma->0) = -4339606.55746594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 108) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) : 0.3962670E+07 (-0.3674854E+06)
number of electron 139.7337141 magnetization
augmentation part -9.5476176 magnetization
Broyden mixing:
rms(total) = 0.31047E+02 rms(broyden)= 0.31046E+02
rms(prec ) = 0.31276E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1982
1.3784 1.3784 0.9671 0.4540 0.4540 0.3409 0.3409 0.2796 0.2217 0.2217
0.2088 0.2088 0.1869 0.1869 0.1692 0.1692 0.1417 0.1417 0.1199 0.1011
0.0932 0.0849 0.0849 0.0523 0.0523 0.0516 0.0474 0.0474 0.0401 0.0384
0.0384 0.0337 0.0337 0.0316 0.0316 0.0221 0.0191 0.0191 0.0166 0.0090
0.0002 0.0010 0.0031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1145.21479779
-Hartree energ DENC = -4914.55155478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7.94644545
PAW double counting = 552740.43834773 -552329.31029401
entropy T*S EENTRO = 0.01544708
eigenvalues EBANDS = -378323.53376447
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376936.57624702 eV
energy without entropy = -376936.59169410 energy(sigma->0) = -376936.58139605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 109) ---------------------------------------
eigenvalue-minimisations : 1312
total energy-change (2. order) :-0.2437210E+07 (-0.1530743E+07)
number of electron 145.5073767 magnetization
augmentation part -9.2335628 magnetization
Broyden mixing:
rms(total) = 0.69102E+02 rms(broyden)= 0.69102E+02
rms(prec ) = 0.69234E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1962
1.3822 1.3822 0.9622 0.5115 0.5115 0.3464 0.3464 0.2444 0.2444 0.1826
0.1826 0.1895 0.1895 0.1858 0.1858 0.1251 0.1362 0.1362 0.1607 0.0798
0.1074 0.0954 0.0954 0.0677 0.0677 0.0552 0.0552 0.0487 0.0398 0.0367
0.0367 0.0382 0.0382 0.0255 0.0255 0.0284 0.0238 0.0178 0.0178 0.0092
0.0107 0.0004 0.0010 0.0033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1145.21479779
-Hartree energ DENC = -4918.86178374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7.23611084
PAW double counting = 550357.43039849 -549946.51219091
entropy T*S EENTRO = -0.00050351
eigenvalues EBANDS = -2815528.29498301
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2814146.58382587 eV
energy without entropy = -2814146.58332236 energy(sigma->0) = -2814146.58365803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 110) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) : 0.2624086E+07 (-0.1492066E+06)
number of electron 141.9104720 magnetization
augmentation part -11.2766606 magnetization
Broyden mixing:
rms(total) = 0.50931E+02 rms(broyden)= 0.50931E+02
rms(prec ) = 0.51135E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1659
1.3122 1.0903 0.5030 0.5030 0.3312 0.2618 0.2618 0.2192 0.1932 0.1932
0.1483 0.1483 0.0906 0.0906 0.1208 0.1208 0.0954 0.0954 0.1018 0.0719
0.0719 0.0447 0.0546 0.0546 0.0390 0.0390 0.0315 0.0315 0.0567 0.0567
0.0431 0.0431 0.0422 0.0269 0.0207 0.0114 0.0076 0.0016 0.0045 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1145.21479779
-Hartree energ DENC = -4906.03329209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 15.89709381
PAW double counting = 553507.68026868 -553096.70459336
entropy T*S EENTRO = -0.00748763
eigenvalues EBANDS = -191464.21118523
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190060.96006985 eV
energy without entropy = -190060.95258222 energy(sigma->0) = -190060.95757397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 111) ---------------------------------------
eigenvalue-minimisations : 1232
total energy-change (2. order) :-0.9109151E+06 (-0.6134465E+06)
number of electron 149.1514979 magnetization
augmentation part -8.7392911 magnetization
Broyden mixing:
rms(total) = 0.74160E+02 rms(broyden)= 0.74160E+02
rms(prec ) = 0.74278E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1638
1.3512 1.0279 0.5052 0.5052 0.3986 0.2594 0.2377 0.2377 0.2080 0.2080
0.1460 0.1460 0.1234 0.0874 0.0874 0.0962 0.0962 0.0975 0.0975 0.0694
0.0694 0.0590 0.0590 0.0468 0.0570 0.0570 0.0476 0.0476 0.0380 0.0380
0.0351 0.0351 0.0307 0.0307 0.0208 0.0208 0.0282 0.0063 0.0013 0.0017
0.0017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1145.21479779
-Hartree energ DENC = -4933.34356065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 13.23661766
PAW double counting = 593068.17321620 -592656.46926474
entropy T*S EENTRO = -0.01721945
eigenvalues EBANDS = -1102350.05257127
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1100976.05365628 eV
energy without entropy = -1100976.03643683 energy(sigma->0) = -1100976.04791647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 112) ---------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) : 0.3416858E+06 (-0.5922321E+06)
number of electron 147.4112337 magnetization
augmentation part -9.7580959 magnetization
Broyden mixing:
rms(total) = 0.75017E+02 rms(broyden)= 0.75017E+02
rms(prec ) = 0.75135E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1618
1.3525 1.0413 0.5049 0.5049 0.3604 0.3604 0.2072 0.2072 0.2165 0.2165
0.1434 0.1434 0.1276 0.1276 0.1092 0.1092 0.0799 0.0708 0.0708 0.0551
0.0590 0.0590 0.0680 0.0680 0.0427 0.0427 0.0498 0.0498 0.0543 0.0523
0.0523 0.0319 0.0319 0.0328 0.0328 0.0260 0.0105 0.0105 0.0074 0.0019
0.0019 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1145.21479779
-Hartree energ DENC = -4936.08277149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 26.18661800
PAW double counting = 598119.81495884 -597708.50675254
entropy T*S EENTRO = 0.02612488
eigenvalues EBANDS = -760674.06882013
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -759290.21151647 eV
energy without entropy = -759290.23764135 energy(sigma->0) = -759290.22022476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 113) ---------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) :-0.2537606E+07 (-0.3135726E+07)
number of electron 144.1313804 magnetization
augmentation part -10.3579452 magnetization
Broyden mixing:
rms(total) = 0.83781E+02 rms(broyden)= 0.83780E+02
rms(prec ) = 0.83874E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1584
1.3367 1.0026 0.5005 0.5005 0.4239 0.2665 0.2665 0.2137 0.2137 0.2104
0.1379 0.1379 0.1342 0.1342 0.1100 0.1100 0.0952 0.0783 0.0783 0.0644
0.0644 0.0683 0.0683 0.0430 0.0430 0.0512 0.0512 0.0545 0.0483 0.0483
0.0413 0.0299 0.0299 0.0329 0.0329 0.0155 0.0155 0.0149 0.0219 0.0059
0.0017 0.0016 0.0125
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1145.21479779
-Hartree energ DENC = -4934.29100592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 23.12698644
PAW double counting = 599906.52697090 -599495.34066865
entropy T*S EENTRO = 0.01602236
eigenvalues EBANDS = -3298278.75855275
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3296896.30112165 eV
energy without entropy = -3296896.31714401 energy(sigma->0) = -3296896.30646244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 114) ---------------------------------------
eigenvalue-minimisations : 1240
total energy-change (2. order) : 0.1794907E+07 (-0.1198011E+07)
number of electron 148.4471308 magnetization
augmentation part -11.2676176 magnetization
Broyden mixing:
rms(total) = 0.13699E+03 rms(broyden)= 0.13699E+03
rms(prec ) = 0.13705E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1548
1.3324 1.0012 0.4859 0.4859 0.4213 0.2764 0.2764 0.2151 0.2151 0.2082
0.1265 0.1265 0.1359 0.1359 0.0970 0.1080 0.1080 0.0724 0.0724 0.0663
0.0663 0.0750 0.0750 0.0643 0.0428 0.0428 0.0472 0.0472 0.0499 0.0499
0.0393 0.0370 0.0295 0.0295 0.0372 0.0372 0.0155 0.0155 0.0217 0.0058
0.0072 0.0072 0.0012 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1145.21479779
-Hartree energ DENC = -4934.25138817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 17.09213295
PAW double counting = 599873.62358986 -599462.43169954
entropy T*S EENTRO = 0.00892276
eigenvalues EBANDS = -1503365.65575138
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1501989.19506756 eV
energy without entropy = -1501989.20399032 energy(sigma->0) = -1501989.19804181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 115) ---------------------------------------
-----------------------------------------------------------------------------
| |
| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| Error EDDDAV: Call to ZHEGV failed. Returncode = 12 2 16 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
-----------------------------------------------------------------------------