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 2025.01.02 16:02:35
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 0.72 0.32
NPAR = 4
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
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 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
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
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 = 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
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
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 F 08Apr2002 :
energy of atom 3 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (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!!)
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 0.587 0.568 0.938- 28 2.02 21 2.05 28 2.18
2 0.902 0.091 0.205- 27 1.55 23 2.10 8 2.60
3 0.905 0.520 0.934- 25 1.01 33 2.07 6 2.66
4 0.328 0.091 0.440- 13 0.46 39 0.93 12 0.93 35 0.95 20 1.56 7 2.20
5 0.610 0.411 0.891- 9 1.91
6 0.014 0.645 0.190- 26 2.06 3 2.66
7 0.384 0.199 0.218- 17 1.96 13 2.01 12 2.14 4 2.20
8 0.696 0.163 0.552- 15 1.81 27 2.20 2 2.60
9 0.562 0.324 0.645- 18 1.12 17 1.90 5 1.91
10 0.646 0.962 0.568- 14 1.83
11 0.228 0.280 0.661-
12 0.291 0.128 0.583- 4 0.93 39 1.05 13 1.11 35 1.29 7 2.14
13 0.300 0.099 0.349- 4 0.46 35 0.76 39 0.85 12 1.11 20 1.54 7 2.01
14 0.473 0.922 0.776- 10 1.83
15 0.740 0.072 0.715- 27 1.53 8 1.81
16 0.239 0.836 0.530- 36 1.52 19 1.64
17 0.425 0.305 0.290- 9 1.90 7 1.96
18 0.619 0.288 0.460- 9 1.12
19 0.100 0.815 0.268- 26 1.20 16 1.64
20 0.367 0.027 0.204- 13 1.54 4 1.56
21 0.534 0.652 0.621- 1 2.05
22 0.946 0.169 0.772-
23 0.017 0.194 0.274- 38 1.22 2 2.10
24 0.828 0.734 0.220-
25 0.828 0.486 0.816- 3 1.01
26 0.106 0.752 0.175- 19 1.20 6 2.06
27 0.748 0.117 0.027- 15 1.53 2 1.55 8 2.20
28 0.570 0.558 0.419- 30 1.68 1 2.02 1 2.18
29 0.832 0.394 0.368-
30 0.534 0.468 0.338- 28 1.68
31 0.207 0.526 0.134- 33 1.42
32 0.052 0.298 0.264- 37 0.69
33 0.084 0.475 0.217- 34 0.69 31 1.42 3 2.07
34 0.059 0.443 0.285- 33 0.69
35 0.217 0.084 0.389- 39 0.33 13 0.76 4 0.95 12 1.29
36 0.394 0.821 0.346- 16 1.52
37 0.009 0.329 0.300- 32 0.69
38 0.882 0.189 0.388- 23 1.22
39 0.217 0.090 0.462- 35 0.33 13 0.85 4 0.93 12 1.05
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The distance between some ions is very small. Please check the |
| nearest-neighbor list in the OUTCAR file. |
| I HOPE YOU KNOW WHAT YOU ARE DOING! |
| |
-----------------------------------------------------------------------------
LATTYP: Found a simple orthorhombic cell.
ALAT = 4.1738000000
B/A-ratio = 2.0000000000
C/A-ratio = 4.3123532512
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, 4.1738000000)
A2 = ( 8.3476000000, 0.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 17.9989000000, 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 : 627.1035
direct lattice vectors reciprocal lattice vectors
8.347600000 0.000000000 0.000000000 0.119794911 0.000000000 0.000000000
0.000000000 17.998900000 0.000000000 0.000000000 0.055558951 0.000000000
0.000000000 0.000000000 4.173800000 0.000000000 0.000000000 0.239589822
length of vectors
8.347600000 17.998900000 4.173800000 0.119794911 0.055558951 0.239589822
position of ions in fractional coordinates (direct lattice)
0.586606720 0.568269690 0.938116590
0.902019960 0.090926170 0.204567780
0.904855710 0.519853220 0.933867480
0.327510970 0.091335440 0.439849780
0.609777340 0.411091280 0.891386920
0.013966330 0.645242400 0.190209380
0.383891420 0.199033440 0.217585300
0.695566780 0.163101810 0.552403250
0.562455300 0.324413170 0.645039690
0.645854300 0.961631870 0.567622110
0.227821970 0.280079090 0.661088530
0.291462250 0.127684710 0.582605460
0.300084760 0.098549210 0.348568910
0.472827170 0.922334670 0.775931900
0.739691720 0.072234170 0.715435080
0.239390060 0.836381220 0.530053150
0.425334830 0.304941120 0.290307320
0.619114890 0.287705050 0.459750290
0.100433450 0.814788860 0.267622760
0.367386870 0.026559430 0.203643210
0.534273510 0.651947180 0.621267960
0.946369910 0.168806620 0.772144460
0.016890890 0.193749870 0.274195060
0.828268910 0.734313600 0.220386690
0.827861470 0.485896890 0.815749670
0.105581790 0.751628110 0.174872770
0.748179540 0.116585080 0.027083060
0.570259160 0.557779330 0.419382650
0.832030510 0.393631080 0.367545010
0.534227090 0.468111660 0.338076480
0.206976250 0.526149980 0.133541220
0.052403900 0.297523060 0.264145310
0.084171480 0.475280060 0.216922340
0.059128750 0.442594340 0.284526190
0.217429220 0.083743090 0.388724230
0.393723860 0.821462690 0.345913030
0.008641290 0.329047500 0.300338490
0.881929260 0.189150400 0.387558830
0.217175280 0.090015210 0.461789270
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 1 4
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.059897456 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.055558951 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.059897456 0.000000000 0.000000000 0.250000000
Length of vectors
0.059897456 0.055558951 0.059897456
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 6 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 0.250000 2.000000
0.500000 0.000000 0.250000 2.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.059897 0.000000 0.000000 1.000000
0.000000 0.000000 0.059897 2.000000
0.059897 0.000000 0.059897 2.000000
0.000000 0.000000 0.119795 1.000000
0.059897 0.000000 0.119795 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 6 k-points in BZ NKDIM = 6 number of bands NBANDS= 120
number of dos NEDOS = 301 number of ions NIONS = 39
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 75600
max r-space proj IRMAX = 1378 max aug-charges IRDMAX= 4230
dimension x,y,z NGX = 42 NGY = 90 NGZ = 20
dimension x,y,z NGXF= 84 NGYF= 180 NGZF= 40
support grid NGXF= 84 NGYF= 180 NGZF= 40
ions per type = 12 24 1 2
NGX,Y,Z is equivalent to a cutoff of 8.36, 8.31, 7.97 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.73, 16.63, 15.93 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. 13.61 29.35 6.81*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 613.6 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
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= -0.159E-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 19.00 1.00
Ionic Valenz
ZVAL = 4.00 6.00 7.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.72 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 201.0000 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 = 0.21E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 16.08 108.51
Fermi-wavevector in a.u.,A,eV,Ry = 1.120367 2.117187 17.078345 1.255223
Thomas-Fermi vector in A = 2.257013
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 19
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 : 627.10
direct lattice vectors reciprocal lattice vectors
8.347600000 0.000000000 0.000000000 0.119794911 0.000000000 0.000000000
0.000000000 17.998900000 0.000000000 0.000000000 0.055558951 0.000000000
0.000000000 0.000000000 4.173800000 0.000000000 0.000000000 0.239589822
length of vectors
8.347600000 17.998900000 4.173800000 0.119794911 0.055558951 0.239589822
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.05989746 0.00000000 0.00000000 0.125
0.00000000 0.00000000 0.05989746 0.250
0.05989746 0.00000000 0.05989746 0.250
0.00000000 0.00000000 0.11979491 0.125
0.05989746 0.00000000 0.11979491 0.125
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.50000000 0.00000000 0.00000000 0.125
0.00000000 0.00000000 0.25000000 0.250
0.50000000 0.00000000 0.25000000 0.250
0.00000000 0.00000000 0.50000000 0.125
0.50000000 0.00000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.58660672 0.56826969 0.93811659
0.90201996 0.09092617 0.20456778
0.90485571 0.51985322 0.93386748
0.32751097 0.09133544 0.43984978
0.60977734 0.41109128 0.89138692
0.01396633 0.64524240 0.19020938
0.38389142 0.19903344 0.21758530
0.69556678 0.16310181 0.55240325
0.56245530 0.32441317 0.64503969
0.64585430 0.96163187 0.56762211
0.22782197 0.28007909 0.66108853
0.29146225 0.12768471 0.58260546
0.30008476 0.09854921 0.34856891
0.47282717 0.92233467 0.77593190
0.73969172 0.07223417 0.71543508
0.23939006 0.83638122 0.53005315
0.42533483 0.30494112 0.29030732
0.61911489 0.28770505 0.45975029
0.10043345 0.81478886 0.26762276
0.36738687 0.02655943 0.20364321
0.53427351 0.65194718 0.62126796
0.94636991 0.16880662 0.77214446
0.01689089 0.19374987 0.27419506
0.82826891 0.73431360 0.22038669
0.82786147 0.48589689 0.81574967
0.10558179 0.75162811 0.17487277
0.74817954 0.11658508 0.02708306
0.57025916 0.55777933 0.41938265
0.83203051 0.39363108 0.36754501
0.53422709 0.46811166 0.33807648
0.20697625 0.52614998 0.13354122
0.05240390 0.29752306 0.26414531
0.08417148 0.47528006 0.21692234
0.05912875 0.44259434 0.28452619
0.21742922 0.08374309 0.38872423
0.39372386 0.82146269 0.34591303
0.00864129 0.32904750 0.30033849
0.88192926 0.18915040 0.38755883
0.21717528 0.09001521 0.46178927
position of ions in cartesian coordinates (Angst):
4.89675826 10.22822932 3.91551102
7.52970182 1.63657104 0.85382500
7.55337352 9.35678612 3.89777609
2.73393057 1.64393745 1.83584501
5.09017732 7.39919084 3.72047073
0.11658534 11.61365343 0.79389591
3.20457202 3.58238298 0.90815753
5.80631325 2.93565317 2.30562068
4.69515186 5.83908021 2.69226666
5.39133335 17.30831586 2.36914116
1.90176668 5.04111553 2.75925131
2.43301028 2.29818433 2.43167867
2.50498754 1.77377738 1.45485692
3.94697208 16.60100949 3.23858456
6.17465060 1.30013560 2.98608294
1.99833246 15.05394194 2.21233584
3.55052503 5.48860472 1.21168469
5.16812346 5.17837442 1.91890576
0.83837827 14.66530321 1.11700388
3.06679864 0.47804052 0.84996603
4.45990155 11.73433210 2.59304821
7.89991746 3.03833347 3.22277655
0.14099839 3.48728454 1.14443534
6.91405755 13.21683706 0.91984997
6.91065641 8.74560953 3.40477597
0.88135455 13.52847919 0.72988397
6.24550353 2.09840320 0.11303928
4.76029536 10.03941438 1.75041930
6.94545789 7.08492645 1.53405936
4.45951406 8.42549496 1.41106361
1.72775494 9.47012088 0.55737434
0.43744680 5.35508780 1.10248969
0.70262985 8.55451827 0.90539046
0.49358315 7.96621127 1.18755541
1.81501216 1.50728350 1.62245719
3.28664929 14.78542481 1.44377180
0.07213403 5.92249305 1.25355279
7.36199269 3.40449913 1.61759304
1.81289237 1.62017476 1.92741606
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 11337
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 11380
k-point 3 : 0.0000 0.0000 0.2500 plane waves: 11406
k-point 4 : 0.5000 0.0000 0.2500 plane waves: 11360
k-point 5 : 0.0000 0.0000 0.5000 plane waves: 11434
k-point 6 : 0.5000 0.0000 0.5000 plane waves: 11432
maximum and minimum number of plane-waves per node : 11434 11337
maximum number of plane-waves: 11434
maximum index in each direction:
IXMAX= 13 IYMAX= 29 IZMAX= 6
IXMIN= -14 IYMIN= -29 IZMIN= -7
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 56 to avoid them
WARNING: aliasing errors must be expected set NGY to 120 to avoid them
WARNING: aliasing errors must be expected set NGZ to 28 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 88018. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4012. kBytes
fftplans : 5671. kBytes
grid : 14394. kBytes
one-center: 119. kBytes
wavefun : 33822. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 27 NGY = 59 NGZ = 13
(NGX = 84 NGY =180 NGZ = 40)
gives a total of 20709 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 201.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1303
Maximum index for augmentation-charges 1005 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.207
Maximum number of real-space cells 3x 2x 5
Maximum number of reciprocal cells 3x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1552
total energy-change (2. order) : 0.2189525E+04 (-0.9246833E+04)
number of electron 201.0000000 magnetization
augmentation part 201.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -519.28795901
-Hartree energ DENC = -9787.69792588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 608.12810331
PAW double counting = 9918.14890617 -9755.31695524
entropy T*S EENTRO = 0.00997844
eigenvalues EBANDS = -790.09612923
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2189.52495165 eV
energy without entropy = 2189.51497321 energy(sigma->0) = 2189.52162550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.1596640E+04 (-0.1539922E+04)
number of electron 201.0000000 magnetization
augmentation part 201.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -519.28795901
-Hartree energ DENC = -9787.69792588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 608.12810331
PAW double counting = 9918.14890617 -9755.31695524
entropy T*S EENTRO = -0.00206232
eigenvalues EBANDS = -2386.72371546
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 592.88532466 eV
energy without entropy = 592.88738698 energy(sigma->0) = 592.88601210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.1810468E+03 (-0.1759032E+03)
number of electron 201.0000000 magnetization
augmentation part 201.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -519.28795901
-Hartree energ DENC = -9787.69792588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 608.12810331
PAW double counting = 9918.14890617 -9755.31695524
entropy T*S EENTRO = -0.04248734
eigenvalues EBANDS = -2567.73008781
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 411.83852728 eV
energy without entropy = 411.88101462 energy(sigma->0) = 411.85268973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.8822145E+01 (-0.8691353E+01)
number of electron 201.0000000 magnetization
augmentation part 201.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -519.28795901
-Hartree energ DENC = -9787.69792588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 608.12810331
PAW double counting = 9918.14890617 -9755.31695524
entropy T*S EENTRO = -0.04148326
eigenvalues EBANDS = -2576.55323645
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 403.01638272 eV
energy without entropy = 403.05786598 energy(sigma->0) = 403.03021048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.2835482E+00 (-0.2815718E+00)
number of electron 201.0000032 magnetization
augmentation part 17.0634637 magnetization
Broyden mixing:
rms(total) = 0.45011E+03 rms(broyden)= 0.45011E+03
rms(prec ) = 0.45013E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -519.28795901
-Hartree energ DENC = -9787.69792588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 608.12810331
PAW double counting = 9918.14890617 -9755.31695524
entropy T*S EENTRO = -0.04080733
eigenvalues EBANDS = -2576.83746062
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 402.73283448 eV
energy without entropy = 402.77364181 energy(sigma->0) = 402.74643693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.6559891E+02 (-0.5989621E+02)
number of electron 201.0000007 magnetization
augmentation part 13.1871253 magnetization
Broyden mixing:
rms(total) = 0.16084E+03 rms(broyden)= 0.16084E+03
rms(prec ) = 0.16096E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5354
1.5354
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -519.28795901
-Hartree energ DENC = -10253.76060776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 634.03230427
PAW double counting = 16187142.13820571-16186996.47780991
entropy T*S EENTRO = 0.03454510
eigenvalues EBANDS = -2053.98386320
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 468.33174827 eV
energy without entropy = 468.29720317 energy(sigma->0) = 468.32023324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2296
total energy-change (2. order) :-0.6770609E+03 (-0.6581933E+03)
number of electron 200.9999841 magnetization
augmentation part 12.4885844 magnetization
Broyden mixing:
rms(total) = 0.92611E+02 rms(broyden)= 0.92610E+02
rms(prec ) = 0.94604E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4669
0.7542 2.1796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -519.28795901
-Hartree energ DENC = -10505.44892385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 627.93161088
PAW double counting = 36681606.79001655-36681474.59348448
entropy T*S EENTRO = -0.02435144
eigenvalues EBANDS = -2459.73300583
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -208.72916411 eV
energy without entropy = -208.70481267 energy(sigma->0) = -208.72104696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2584
total energy-change (2. order) : 0.4484624E+03 (-0.1235721E+04)
number of electron 200.9999859 magnetization
augmentation part 13.5057343 magnetization
Broyden mixing:
rms(total) = 0.69698E+02 rms(broyden)= 0.69697E+02
rms(prec ) = 0.71055E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1002
1.6892 1.2409 0.3704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -519.28795901
-Hartree energ DENC = -9878.19028359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 617.53202110
PAW double counting = 47770391.46191715-47770260.00512150
entropy T*S EENTRO = -0.00724345
eigenvalues EBANDS = -2627.40704317
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 239.73322063 eV
energy without entropy = 239.74046408 energy(sigma->0) = 239.73563511
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2232
total energy-change (2. order) : 0.1893198E+03 (-0.4314360E+03)
number of electron 201.0000037 magnetization
augmentation part 16.6185820 magnetization
Broyden mixing:
rms(total) = 0.12772E+02 rms(broyden)= 0.12767E+02
rms(prec ) = 0.14362E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0326
1.9990 1.2773 0.4271 0.4271
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -519.28795901
-Hartree energ DENC = -9641.13398873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 610.84076412
PAW double counting = 42186018.63904115-42185885.08812802
entropy T*S EENTRO = 0.00759445
eigenvalues EBANDS = -2670.56126575
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 429.05299129 eV
energy without entropy = 429.04539684 energy(sigma->0) = 429.05045981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.3958985E+02 (-0.1422738E+03)
number of electron 201.0000072 magnetization
augmentation part 17.4831844 magnetization
Broyden mixing:
rms(total) = 0.31534E+02 rms(broyden)= 0.31533E+02
rms(prec ) = 0.31955E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8716
2.0198 1.2905 0.4051 0.3212 0.3212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -519.28795901
-Hartree energ DENC = -9901.14145800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 617.03001958
PAW double counting = 43664409.20059299-43664279.22189138
entropy T*S EENTRO = -0.02014867
eigenvalues EBANDS = -2373.55324297
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 468.64284563 eV
energy without entropy = 468.66299431 energy(sigma->0) = 468.64956186
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.2796562E+02 (-0.3135445E+02)
number of electron 201.0000018 magnetization
augmentation part 17.1242636 magnetization
Broyden mixing:
rms(total) = 0.42688E+02 rms(broyden)= 0.42688E+02
rms(prec ) = 0.42757E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7394
2.0082 1.2923 0.4005 0.3428 0.3428 0.0497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -519.28795901
-Hartree energ DENC = -9905.04255043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 620.49769342
PAW double counting = 44507604.42882535-44507475.17958382
entropy T*S EENTRO = -0.01263754
eigenvalues EBANDS = -2344.43225297
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 496.60846808 eV
energy without entropy = 496.62110562 energy(sigma->0) = 496.61268059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.4628809E+01 (-0.4424469E+01)
number of electron 201.0000005 magnetization
augmentation part 17.1356469 magnetization
Broyden mixing:
rms(total) = 0.46759E+02 rms(broyden)= 0.46759E+02
rms(prec ) = 0.46816E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6513
1.9841 1.2287 0.4389 0.3606 0.3606 0.1477 0.0387
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -519.28795901
-Hartree energ DENC = -9905.60454995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 620.55468717
PAW double counting = 44520517.79503811-44520388.55159298
entropy T*S EENTRO = -0.02081614
eigenvalues EBANDS = -2348.54208075
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 491.97965955 eV
energy without entropy = 492.00047569 energy(sigma->0) = 491.98659826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.1540967E+02 (-0.2838391E+01)
number of electron 201.0000055 magnetization
augmentation part 17.2825226 magnetization
Broyden mixing:
rms(total) = 0.43367E+02 rms(broyden)= 0.43367E+02
rms(prec ) = 0.43526E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6226
1.9993 1.2517 0.4205 0.4015 0.4015 0.2332 0.2332 0.0395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -519.28795901
-Hartree energ DENC = -9914.71402988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 620.02240825
PAW double counting = 44851111.05099569-44850981.98073890
entropy T*S EENTRO = 0.02937652
eigenvalues EBANDS = -2354.18699522
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 476.56999053 eV
energy without entropy = 476.54061401 energy(sigma->0) = 476.56019836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) : 0.8914135E-01 (-0.4865276E+00)
number of electron 201.0000042 magnetization
augmentation part 17.1659541 magnetization
Broyden mixing:
rms(total) = 0.44865E+02 rms(broyden)= 0.44865E+02
rms(prec ) = 0.45019E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7016
2.2116 1.2283 0.5586 0.5586 0.4487 0.4487 0.4978 0.3223 0.0396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -519.28795901
-Hartree energ DENC = -9916.68178214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 619.92980891
PAW double counting = 44544282.06950278-44544152.82060166
entropy T*S EENTRO = 0.01956904
eigenvalues EBANDS = -2352.20633911
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 476.65913189 eV
energy without entropy = 476.63956285 energy(sigma->0) = 476.65260888
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.2279155E+01 (-0.7596289E+01)
number of electron 200.9999998 magnetization
augmentation part 17.4469978 magnetization
Broyden mixing:
rms(total) = 0.45387E+02 rms(broyden)= 0.45386E+02
rms(prec ) = 0.45582E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6777
2.2897 1.2391 0.6172 0.6172 0.5101 0.4477 0.4477 0.2843 0.2843 0.0396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -519.28795901
-Hartree energ DENC = -9947.59621950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 620.79256704
PAW double counting = 44203753.97545215-44203624.70539242
entropy T*S EENTRO = -0.02955579
eigenvalues EBANDS = -2324.40584840
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 474.37997715 eV
energy without entropy = 474.40953294 energy(sigma->0) = 474.38982908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.1215533E+02 (-0.1720901E+01)
number of electron 200.9999989 magnetization
augmentation part 17.1558129 magnetization
Broyden mixing:
rms(total) = 0.51258E+02 rms(broyden)= 0.51258E+02
rms(prec ) = 0.51407E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6839
2.3958 1.1572 0.7242 0.7242 0.5038 0.5038 0.3556 0.3556 0.4531 0.3103
0.0396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -519.28795901
-Hartree energ DENC = -9968.22248559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 622.56205952
PAW double counting = 43999225.40387450-43999096.15284339
entropy T*S EENTRO = -0.05256889
eigenvalues EBANDS = -2293.35170726
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 486.53530296 eV
energy without entropy = 486.58787185 energy(sigma->0) = 486.55282592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.8879217E+00 (-0.1869490E+01)
number of electron 200.9999952 magnetization
augmentation part 16.9974396 magnetization
Broyden mixing:
rms(total) = 0.55976E+02 rms(broyden)= 0.55975E+02
rms(prec ) = 0.56100E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6305
2.3982 1.1562 0.7321 0.7321 0.5032 0.5032 0.3552 0.3552 0.4546 0.3082
0.0396 0.0284
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -519.28795901
-Hartree energ DENC = -9962.36414737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 622.22481492
PAW double counting = 44598591.53174213-44598462.55990633
entropy T*S EENTRO = -0.01411640
eigenvalues EBANDS = -2299.51997979
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 485.64738124 eV
energy without entropy = 485.66149764 energy(sigma->0) = 485.65208671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) :-0.9376720E-02 (-0.1615895E+00)
number of electron 200.9999951 magnetization
augmentation part 16.9999396 magnetization
Broyden mixing:
rms(total) = 0.55673E+02 rms(broyden)= 0.55673E+02
rms(prec ) = 0.55799E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6047
2.3264 1.1462 0.7389 0.7389 0.5188 0.5188 0.4433 0.3515 0.3515 0.3162
0.1855 0.1855 0.0396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -519.28795901
-Hartree energ DENC = -9962.08868427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 622.24227266
PAW double counting = 44595595.65877943-44595466.67499042
entropy T*S EENTRO = -0.01473418
eigenvalues EBANDS = -2299.83361276
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 485.63800452 eV
energy without entropy = 485.65273871 energy(sigma->0) = 485.64291592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) : 0.1468498E+01 (-0.9197622E-01)
number of electron 200.9999948 magnetization
augmentation part 16.9063102 magnetization
Broyden mixing:
rms(total) = 0.55586E+02 rms(broyden)= 0.55586E+02
rms(prec ) = 0.55695E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5743
2.3236 1.1440 0.7202 0.7202 0.5220 0.5220 0.4404 0.3594 0.3594 0.3158
0.2389 0.2389 0.0396 0.0964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -519.28795901
-Hartree energ DENC = -9960.91804640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 622.26751164
PAW double counting = 44555035.44788802-44554906.40529159
entropy T*S EENTRO = 0.00977679
eigenvalues EBANDS = -2299.64430972
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 487.10650281 eV
energy without entropy = 487.09672602 energy(sigma->0) = 487.10324388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) :-0.4589511E+00 (-0.2025116E+00)
number of electron 200.9999958 magnetization
augmentation part 17.0166726 magnetization
Broyden mixing:
rms(total) = 0.55421E+02 rms(broyden)= 0.55421E+02
rms(prec ) = 0.55555E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6699
2.4787 0.7886 1.1423 0.9407 0.9407 0.4400 0.4400 0.5653 0.5653 0.4105
0.4105 0.3648 0.3648 0.0396 0.1564
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -519.28795901
-Hartree energ DENC = -9962.60264524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 622.35455844
PAW double counting = 44548021.99079783-44547892.92817132
entropy T*S EENTRO = -0.03731777
eigenvalues EBANDS = -2298.47864429
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 486.64755173 eV
energy without entropy = 486.68486950 energy(sigma->0) = 486.65999098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) :-0.2786595E+02 (-0.5984431E+01)
number of electron 200.9999961 magnetization
augmentation part 17.2456653 magnetization
Broyden mixing:
rms(total) = 0.50376E+02 rms(broyden)= 0.50376E+02
rms(prec ) = 0.50507E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6897
2.5074 1.0948 1.0302 1.0302 1.1223 0.4571 0.4571 0.6061 0.6061 0.4274
0.4274 0.4278 0.3197 0.3197 0.0396 0.1625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -519.28795901
-Hartree energ DENC = -9972.94136914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 622.72004680
PAW double counting = 45677688.90808561-45677562.11839933
entropy T*S EENTRO = -0.03941962
eigenvalues EBANDS = -2314.09631221
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 458.78160617 eV
energy without entropy = 458.82102580 energy(sigma->0) = 458.79474605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) :-0.1559226E+02 (-0.1473502E+01)
number of electron 200.9999941 magnetization
augmentation part 17.2163148 magnetization
Broyden mixing:
rms(total) = 0.47851E+02 rms(broyden)= 0.47851E+02
rms(prec ) = 0.47999E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7018
2.4985 1.4768 1.0456 1.0456 1.1503 0.4708 0.4708 0.6155 0.6155 0.4466
0.4466 0.3815 0.3530 0.3569 0.3569 0.0396 0.1607
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -519.28795901
-Hartree energ DENC = -9988.19936900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 623.83888522
PAW double counting = 46029067.35691816-46028941.56658553
entropy T*S EENTRO = -0.02304511
eigenvalues EBANDS = -2314.56643509
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 443.18934273 eV
energy without entropy = 443.21238784 energy(sigma->0) = 443.19702443
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.5261497E+02 (-0.4010159E+01)
number of electron 200.9999943 magnetization
augmentation part 17.3314990 magnetization
Broyden mixing:
rms(total) = 0.41237E+02 rms(broyden)= 0.41237E+02
rms(prec ) = 0.41438E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7334
2.5543 1.0683 1.0683 1.1733 1.1733 1.1758 0.7056 0.7056 0.4640 0.4640
0.4373 0.4373 0.4233 0.4233 0.3636 0.3636 0.0396 0.1610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -519.28795901
-Hartree energ DENC = -10023.61550992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 626.70389347
PAW double counting = 46832098.92771412-46831975.72967376
entropy T*S EENTRO = 0.01515256
eigenvalues EBANDS = -2332.07617771
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 390.57437285 eV
energy without entropy = 390.55922029 energy(sigma->0) = 390.56932199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.8974167E+02 (-0.2104603E+02)
number of electron 200.9999962 magnetization
augmentation part 16.8075412 magnetization
Broyden mixing:
rms(total) = 0.64051E+02 rms(broyden)= 0.64050E+02
rms(prec ) = 0.64129E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7469
2.5629 1.1822 1.1822 1.3340 1.3340 1.2511 0.7353 0.7353 0.4649 0.4649
0.4368 0.4368 0.4298 0.4298 0.3742 0.3404 0.2951 0.0396 0.1611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -519.28795901
-Hartree energ DENC = -9960.79833049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 624.42311938
PAW double counting = 43202013.22365567-43201882.53982421
entropy T*S EENTRO = -0.04672318
eigenvalues EBANDS = -2310.29482876
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 480.31604249 eV
energy without entropy = 480.36276567 energy(sigma->0) = 480.33161688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1712
total energy-change (2. order) :-0.2869806E+01 (-0.1782401E+02)
number of electron 200.9999908 magnetization
augmentation part 16.0414847 magnetization
Broyden mixing:
rms(total) = 0.80289E+02 rms(broyden)= 0.80289E+02
rms(prec ) = 0.80331E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7270
2.5836 1.4201 1.4201 1.1898 1.1898 1.2483 0.7331 0.7331 0.4649 0.4649
0.4377 0.4377 0.4351 0.4351 0.3902 0.3172 0.3172 0.0396 0.1612 0.1220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -519.28795901
-Hartree energ DENC = -9968.85562814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 626.40422329
PAW double counting = 41549909.04008489-41549774.95056104
entropy T*S EENTRO = -0.02476688
eigenvalues EBANDS = -2310.51608953
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 477.44623665 eV
energy without entropy = 477.47100353 energy(sigma->0) = 477.45449228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.9061009E+01 (-0.2215840E+01)
number of electron 200.9999886 magnetization
augmentation part 15.8093980 magnetization
Broyden mixing:
rms(total) = 0.88662E+02 rms(broyden)= 0.88662E+02
rms(prec ) = 0.88705E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7154
2.4871 1.5071 1.5071 1.1909 1.1909 1.2645 0.7481 0.7481 0.4652 0.4652
0.4378 0.4378 0.4240 0.4240 0.3978 0.0396 0.3314 0.2931 0.2508 0.2508
0.1611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -519.28795901
-Hartree energ DENC = -9962.45113683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 627.27007062
PAW double counting = 41122259.02582650-41122123.93810356
entropy T*S EENTRO = -0.02497345
eigenvalues EBANDS = -2327.84543020
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 468.38522716 eV
energy without entropy = 468.41020061 energy(sigma->0) = 468.39355164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) :-0.7818555E+01 (-0.2441345E+01)
number of electron 200.9999899 magnetization
augmentation part 15.9947722 magnetization
Broyden mixing:
rms(total) = 0.87242E+02 rms(broyden)= 0.87242E+02
rms(prec ) = 0.87289E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6947
2.4668 1.5563 1.5563 1.1930 1.1930 1.2477 0.7447 0.7447 0.4655 0.4655
0.4380 0.4380 0.4330 0.4330 0.2986 0.2986 0.3820 0.3421 0.2865 0.0396
0.1611 0.0986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -519.28795901
-Hartree energ DENC = -9948.28494944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 626.97637856
PAW double counting = 41059746.78727657-41059612.14037096
entropy T*S EENTRO = 0.04138751
eigenvalues EBANDS = -2349.16202439
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 460.56667193 eV
energy without entropy = 460.52528442 energy(sigma->0) = 460.55287610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1672
total energy-change (2. order) :-0.2984570E+01 (-0.1942130E+00)
number of electron 200.9999895 magnetization
augmentation part 16.0019986 magnetization
Broyden mixing:
rms(total) = 0.87464E+02 rms(broyden)= 0.87464E+02
rms(prec ) = 0.87512E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7453
2.0477 2.0477 2.1675 1.1605 1.1605 1.3587 0.6978 0.6978 0.6788 0.6788
0.4634 0.4634 0.4346 0.4346 0.4574 0.4056 0.4056 0.3419 0.3419 0.0396
0.2482 0.2482 0.1611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -519.28795901
-Hartree energ DENC = -9943.26748754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 626.95066899
PAW double counting = 41107459.75003293-41107325.17433112
entropy T*S EENTRO = 0.03236060
eigenvalues EBANDS = -2357.05811565
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 457.58210229 eV
energy without entropy = 457.54974169 energy(sigma->0) = 457.57131542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.5785195E+02 (-0.6809820E+01)
number of electron 200.9999913 magnetization
augmentation part 15.6278973 magnetization
Broyden mixing:
rms(total) = 0.10103E+03 rms(broyden)= 0.10103E+03
rms(prec ) = 0.10112E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7436
2.1785 2.1785 2.2677 1.1518 1.1518 1.3734 0.7748 0.7748 0.6864 0.6864
0.4637 0.4637 0.4347 0.4347 0.0396 0.4598 0.3935 0.3935 0.3406 0.3406
0.2663 0.2663 0.1609 0.1633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -519.28795901
-Hartree energ DENC = -9885.45302646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 629.92057315
PAW double counting = 39274231.99758791-39274094.06415996
entropy T*S EENTRO = -0.02267650
eigenvalues EBANDS = -2478.99711851
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 399.73015371 eV
energy without entropy = 399.75283021 energy(sigma->0) = 399.73771254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.1966293E+02 (-0.2457635E+01)
number of electron 200.9999913 magnetization
augmentation part 15.2895539 magnetization
Broyden mixing:
rms(total) = 0.10398E+03 rms(broyden)= 0.10398E+03
rms(prec ) = 0.10407E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7504
2.3149 2.3149 2.3735 1.1387 1.1387 1.3930 0.8591 0.8591 0.6924 0.6924
0.4639 0.4639 0.4355 0.4355 0.4975 0.0396 0.3903 0.3903 0.3473 0.3473
0.2594 0.2594 0.2464 0.2464 0.1611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -519.28795901
-Hartree energ DENC = -9882.23996594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 631.20914367
PAW double counting = 39130354.58741803-39130216.83594943
entropy T*S EENTRO = 0.03219132
eigenvalues EBANDS = -2503.03458847
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 380.06722326 eV
energy without entropy = 380.03503194 energy(sigma->0) = 380.05649282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.5357514E+02 (-0.5453065E+01)
number of electron 200.9999889 magnetization
augmentation part 15.1773480 magnetization
Broyden mixing:
rms(total) = 0.11371E+03 rms(broyden)= 0.11371E+03
rms(prec ) = 0.11383E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7725
2.6263 2.4562 2.4562 1.1431 1.1431 1.4113 0.9663 0.9663 0.7106 0.7106
0.4639 0.4639 0.4411 0.4411 0.0396 0.4005 0.4005 0.4487 0.4050 0.4050
0.3153 0.3153 0.2851 0.2851 0.1611 0.2240
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -519.28795901
-Hartree energ DENC = -9873.30137760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 636.43799642
PAW double counting = 38144894.05099704-38144753.42323917
entropy T*S EENTRO = 0.01210190
eigenvalues EBANDS = -2573.63337035
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 326.49208231 eV
energy without entropy = 326.47998041 energy(sigma->0) = 326.48804834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.1654904E+02 (-0.2609123E+01)
number of electron 200.9999886 magnetization
augmentation part 15.2868621 magnetization
Broyden mixing:
rms(total) = 0.11439E+03 rms(broyden)= 0.11439E+03
rms(prec ) = 0.11450E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8111
3.2253 3.2253 1.8637 1.5877 1.1489 1.1489 1.0475 1.0475 0.7439 0.7439
0.4638 0.4638 0.5337 0.5337 0.4353 0.4353 0.0396 0.4648 0.4136 0.4136
0.3380 0.3380 0.2851 0.2851 0.1611 0.2556 0.2556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -519.28795901
-Hartree energ DENC = -9838.23134139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 635.03376056
PAW double counting = 38474860.07137459-38474720.92699448
entropy T*S EENTRO = 0.01348777
eigenvalues EBANDS = -2622.36621902
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 309.94304210 eV
energy without entropy = 309.92955432 energy(sigma->0) = 309.93854617
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.5175692E+02 (-0.1198928E+02)
number of electron 200.9999931 magnetization
augmentation part 15.0480942 magnetization
Broyden mixing:
rms(total) = 0.11644E+03 rms(broyden)= 0.11644E+03
rms(prec ) = 0.11662E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7913
3.3435 3.3435 1.6724 1.6724 1.1493 1.1493 1.0400 1.0400 0.7396 0.7396
0.4638 0.4638 0.5490 0.5490 0.4354 0.4354 0.0396 0.4300 0.4300 0.4478
0.3344 0.3344 0.2819 0.2819 0.2564 0.2564 0.1611 0.1179
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -519.28795901
-Hartree energ DENC = -9754.33320709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 631.06479325
PAW double counting = 38906164.30176735-38906028.08821169
entropy T*S EENTRO = 0.00689609
eigenvalues EBANDS = -2751.11488825
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 258.18612373 eV
energy without entropy = 258.17922764 energy(sigma->0) = 258.18382504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.1206359E+02 (-0.1621040E+01)
number of electron 200.9999928 magnetization
augmentation part 15.0831941 magnetization
Broyden mixing:
rms(total) = 0.11378E+03 rms(broyden)= 0.11378E+03
rms(prec ) = 0.11395E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7806
3.3292 3.3292 1.7213 1.7213 1.1501 1.1501 1.0706 1.0706 0.7269 0.7269
0.4638 0.4638 0.5664 0.5664 0.4352 0.4352 0.0396 0.4284 0.4149 0.4149
0.3265 0.3265 0.2924 0.2924 0.2566 0.2566 0.1611 0.2500 0.2500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -519.28795901
-Hartree energ DENC = -9753.02046328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 631.26182181
PAW double counting = 38783267.74917127-38783131.68538215
entropy T*S EENTRO = -0.01601995
eigenvalues EBANDS = -2764.51556734
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 246.12253444 eV
energy without entropy = 246.13855439 energy(sigma->0) = 246.12787442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.2338337E+02 (-0.6799173E+00)
number of electron 200.9999910 magnetization
augmentation part 14.8443490 magnetization
Broyden mixing:
rms(total) = 0.11743E+03 rms(broyden)= 0.11743E+03
rms(prec ) = 0.11763E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7731
3.2327 3.2327 1.8080 1.8080 1.1511 1.1511 1.0965 1.0965 0.6878 0.6878
0.4638 0.4638 0.5623 0.5623 0.4557 0.4557 0.4345 0.4345 0.0396 0.4325
0.4325 0.4038 0.3299 0.3299 0.2910 0.2910 0.2595 0.2595 0.1611 0.1793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -519.28795901
-Hartree energ DENC = -9743.52467572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 631.99527268
PAW double counting = 38643271.64349052-38643135.47104815
entropy T*S EENTRO = -0.01750357
eigenvalues EBANDS = -2798.23534675
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 222.73916310 eV
energy without entropy = 222.75666667 energy(sigma->0) = 222.74499762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.9464741E+01 (-0.1659477E+00)
number of electron 200.9999907 magnetization
augmentation part 14.7980680 magnetization
Broyden mixing:
rms(total) = 0.11944E+03 rms(broyden)= 0.11944E+03
rms(prec ) = 0.11965E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7771
2.8842 2.8842 2.2338 1.6517 1.1496 1.1496 1.1154 1.0770 1.0770 0.6889
0.6889 0.4638 0.4638 0.5923 0.5923 0.4993 0.4993 0.4345 0.4345 0.0396
0.4829 0.4829 0.2924 0.2924 0.3419 0.3419 0.3228 0.2936 0.1611 0.2299
0.2299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -519.28795901
-Hartree energ DENC = -9739.42303585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 632.04226330
PAW double counting = 38592183.06901504-38592046.78967147
entropy T*S EENTRO = -0.01015322
eigenvalues EBANDS = -2811.96297027
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 213.27442161 eV
energy without entropy = 213.28457483 energy(sigma->0) = 213.27780602
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.4841165E+02 (-0.2207059E+01)
number of electron 200.9999935 magnetization
augmentation part 14.9460788 magnetization
Broyden mixing:
rms(total) = 0.11800E+03 rms(broyden)= 0.11800E+03
rms(prec ) = 0.11817E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7963
2.8500 2.8500 2.0498 2.0498 1.1542 1.1542 1.2344 1.2344 0.9534 0.9534
0.7441 0.7441 0.7091 0.4638 0.4638 0.5528 0.5011 0.5011 0.4357 0.4357
0.4574 0.4574 0.0396 0.3520 0.3520 0.2919 0.2919 0.2911 0.2911 0.1611
0.2312 0.2312
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -519.28795901
-Hartree energ DENC = -9778.63795774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 633.09475936
PAW double counting = 38447278.88985506-38447141.82432705
entropy T*S EENTRO = -0.00093670
eigenvalues EBANDS = -2726.18429960
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 261.68606741 eV
energy without entropy = 261.68700411 energy(sigma->0) = 261.68637964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.3452718E+02 (-0.1612305E+01)
number of electron 200.9999913 magnetization
augmentation part 14.9345379 magnetization
Broyden mixing:
rms(total) = 0.11372E+03 rms(broyden)= 0.11372E+03
rms(prec ) = 0.11391E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8102
3.1693 3.1693 1.8891 1.8891 1.5458 1.5458 1.1538 1.1538 0.9183 0.9183
0.7980 0.7509 0.7509 0.4638 0.4638 0.0396 0.4889 0.4889 0.4359 0.4359
0.4957 0.4957 0.4797 0.3560 0.3453 0.3453 0.2911 0.2911 0.1611 0.2723
0.2723 0.2305 0.2305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -519.28795901
-Hartree energ DENC = -9757.84172177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 631.62367113
PAW double counting = 38535572.90736639-38535436.57552995
entropy T*S EENTRO = 0.01038337
eigenvalues EBANDS = -2779.31425932
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 227.15888392 eV
energy without entropy = 227.14850055 energy(sigma->0) = 227.15542280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.2557436E+02 (-0.1980181E+01)
number of electron 200.9999927 magnetization
augmentation part 14.8552696 magnetization
Broyden mixing:
rms(total) = 0.12381E+03 rms(broyden)= 0.12381E+03
rms(prec ) = 0.12399E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8371
3.6700 3.6700 1.8641 1.8641 1.6306 1.6306 1.1527 1.1527 1.0124 0.8833
0.8833 0.7666 0.7666 0.4638 0.4638 0.5574 0.5574 0.4872 0.4872 0.4358
0.4358 0.0396 0.3979 0.3979 0.2923 0.2923 0.3450 0.3450 0.3070 0.3070
0.1611 0.2750 0.2321 0.2321
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -519.28795901
-Hartree energ DENC = -9755.59576475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 633.48692618
PAW double counting = 38019309.19658922-38019171.37305798
entropy T*S EENTRO = 0.04010440
eigenvalues EBANDS = -2810.51924467
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 201.58452648 eV
energy without entropy = 201.54442208 energy(sigma->0) = 201.57115834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) :-0.4510574E+02 (-0.2541964E+03)
number of electron 200.9999782 magnetization
augmentation part 14.6995012 magnetization
Broyden mixing:
rms(total) = 0.12526E+03 rms(broyden)= 0.12526E+03
rms(prec ) = 0.12544E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8223
3.8981 3.8981 1.8866 1.8866 1.1527 1.1527 1.4618 1.4618 1.0991 0.8803
0.8803 0.7867 0.7867 0.4638 0.4638 0.5484 0.5484 0.4845 0.4845 0.4359
0.4359 0.0396 0.4026 0.4026 0.2931 0.2931 0.3346 0.3346 0.3112 0.3112
0.1611 0.2759 0.2321 0.2321 0.0607
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -519.28795901
-Hartree energ DENC = -9728.62597447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 633.27073040
PAW double counting = 37974680.99129537-37974543.71947920
entropy T*S EENTRO = 0.01266469
eigenvalues EBANDS = -2881.79942352
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 156.47878734 eV
energy without entropy = 156.46612265 energy(sigma->0) = 156.47456577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) :-0.1343018E+02 (-0.1035995E+02)
number of electron 200.9999822 magnetization
augmentation part 14.8756536 magnetization
Broyden mixing:
rms(total) = 0.12543E+03 rms(broyden)= 0.12543E+03
rms(prec ) = 0.12562E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7991
3.8165 3.8165 1.8955 1.8955 1.5103 1.5103 1.1527 1.1527 1.0798 0.8801
0.8801 0.7796 0.7796 0.4638 0.4638 0.5493 0.5493 0.4864 0.4864 0.4358
0.4358 0.0396 0.4016 0.4016 0.2930 0.2930 0.3382 0.3382 0.3112 0.3112
0.2759 0.1611 0.2319 0.2319 0.0479 0.0730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -519.28795901
-Hartree energ DENC = -9725.70645836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 633.04916687
PAW double counting = 38002554.99030121-38002417.91117108
entropy T*S EENTRO = -0.00413896
eigenvalues EBANDS = -2897.71806913
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 143.04860464 eV
energy without entropy = 143.05274360 energy(sigma->0) = 143.04998429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.7022561E+01 (-0.2273027E+01)
number of electron 200.9999846 magnetization
augmentation part 15.0230486 magnetization
Broyden mixing:
rms(total) = 0.12492E+03 rms(broyden)= 0.12492E+03
rms(prec ) = 0.12511E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7849
3.9620 3.9620 1.8029 1.8029 1.4833 1.4833 1.1527 1.1527 0.8778 0.8778
0.9583 0.8030 0.8030 0.4638 0.4638 0.5514 0.5514 0.4838 0.4838 0.4359
0.4359 0.1841 0.0396 0.4441 0.2935 0.2935 0.3773 0.3247 0.3247 0.3297
0.1611 0.2692 0.2692 0.2385 0.2385 0.0787 0.1838
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -519.28795901
-Hartree energ DENC = -9727.63271204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 632.99709198
PAW double counting = 38017898.27679814-38017761.22965226
entropy T*S EENTRO = 0.00280200
eigenvalues EBANDS = -2902.73725874
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 136.02604315 eV
energy without entropy = 136.02324115 energy(sigma->0) = 136.02510915
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.7799422E+01 (-0.4014919E+00)
number of electron 200.9999834 magnetization
augmentation part 15.0333506 magnetization
Broyden mixing:
rms(total) = 0.12642E+03 rms(broyden)= 0.12642E+03
rms(prec ) = 0.12661E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7767
3.8871 3.8871 1.7987 1.7987 1.1527 1.1527 1.3725 1.3725 0.9240 0.9240
0.9238 0.9238 0.7259 0.7259 0.4638 0.4638 0.3315 0.3315 0.4788 0.4788
0.4357 0.4357 0.0396 0.4692 0.4692 0.3471 0.3471 0.3546 0.3546 0.2925
0.2925 0.2955 0.2955 0.1611 0.2660 0.2307 0.2307 0.0779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -519.28795901
-Hartree energ DENC = -9729.05489046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 633.10806681
PAW double counting = 37986687.17438069-37986550.03087366
entropy T*S EENTRO = 0.00125394
eigenvalues EBANDS = -2893.72144595
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 143.82546544 eV
energy without entropy = 143.82421150 energy(sigma->0) = 143.82504746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) : 0.3611366E+02 (-0.6398747E+01)
number of electron 200.9999851 magnetization
augmentation part 15.4892810 magnetization
Broyden mixing:
rms(total) = 0.12501E+03 rms(broyden)= 0.12501E+03
rms(prec ) = 0.12517E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7584
3.8831 3.8831 1.8010 1.8010 1.1527 1.1527 1.3342 1.3342 0.9194 0.9194
0.9380 0.9380 0.7375 0.7375 0.4638 0.4638 0.3590 0.3590 0.4793 0.4793
0.4358 0.4358 0.4712 0.4712 0.0396 0.3547 0.3547 0.3386 0.3386 0.2927
0.2927 0.2953 0.2953 0.1611 0.2665 0.2305 0.2305 0.0599 0.0785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -519.28795901
-Hartree energ DENC = -9734.43810148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 630.78386828
PAW double counting = 38314234.78861060-38314097.44330219
entropy T*S EENTRO = 0.00913407
eigenvalues EBANDS = -2850.11005515
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 179.93912820 eV
energy without entropy = 179.92999413 energy(sigma->0) = 179.93608351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) : 0.1860188E+01 (-0.3720355E+00)
number of electron 200.9999852 magnetization
augmentation part 15.4842079 magnetization
Broyden mixing:
rms(total) = 0.12361E+03 rms(broyden)= 0.12361E+03
rms(prec ) = 0.12377E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7393
3.8826 3.8826 1.8017 1.8017 1.1527 1.1527 1.3453 1.3453 0.9196 0.9196
0.9321 0.9321 0.7351 0.7351 0.4638 0.4638 0.3522 0.3522 0.4792 0.4792
0.4358 0.4358 0.4713 0.4713 0.0396 0.3546 0.3546 0.3395 0.3395 0.2926
0.2926 0.2954 0.2954 0.2663 0.1611 0.2305 0.2305 0.0052 0.0529 0.0782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -519.28795901
-Hartree energ DENC = -9734.33879057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 630.78544841
PAW double counting = 38314987.82876187-38314850.49186171
entropy T*S EENTRO = 0.00913381
eigenvalues EBANDS = -2848.34234991
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 181.79931598 eV
energy without entropy = 181.79018217 energy(sigma->0) = 181.79627138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.1070109E+02 (-0.1871944E+01)
number of electron 200.9999854 magnetization
augmentation part 15.5445540 magnetization
Broyden mixing:
rms(total) = 0.12294E+03 rms(broyden)= 0.12294E+03
rms(prec ) = 0.12311E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7219
3.8831 3.8831 1.8017 1.8017 1.1527 1.1527 1.3457 1.3457 0.9197 0.9197
0.9315 0.9315 0.7351 0.7351 0.4638 0.4638 0.3519 0.3519 0.4792 0.4792
0.4358 0.4358 0.4714 0.4714 0.0396 0.3546 0.3546 0.3393 0.3393 0.2926
0.2926 0.2954 0.2954 0.2664 0.1611 0.2305 0.2305 0.0195 0.0081 0.0577
0.0783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -519.28795901
-Hartree energ DENC = -9734.48873379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 630.37575531
PAW double counting = 38381385.34697090-38381248.22703715
entropy T*S EENTRO = 0.00813285
eigenvalues EBANDS = -2858.26583337
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 171.09822882 eV
energy without entropy = 171.09009597 energy(sigma->0) = 171.09551787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 1456
total energy-change (2. order) : 0.3960911E+02 (-0.7972189E+01)
number of electron 200.9999860 magnetization
augmentation part 15.5838698 magnetization
Broyden mixing:
rms(total) = 0.12139E+03 rms(broyden)= 0.12139E+03
rms(prec ) = 0.12155E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7207
3.8907 3.8907 1.8121 1.8121 1.1527 1.1527 1.4041 1.2598 0.9297 0.9297
0.9298 0.9298 0.7336 0.7336 0.4638 0.4638 0.3611 0.3581 0.3581 0.4794
0.4794 0.4357 0.4357 0.4620 0.4620 0.0396 0.3568 0.3568 0.3473 0.3473
0.2930 0.2930 0.2951 0.2951 0.2664 0.2307 0.2307 0.1611 0.1713 0.1713
0.0174 0.0777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -519.28795901
-Hartree energ DENC = -9744.40283106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 629.82189352
PAW double counting = 38505762.67305636-38505625.50657651
entropy T*S EENTRO = -0.00277953
eigenvalues EBANDS = -2808.22440257
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 210.70733428 eV
energy without entropy = 210.71011382 energy(sigma->0) = 210.70826080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) : 0.1692797E+02 (-0.3314870E+00)
number of electron 200.9999861 magnetization
augmentation part 15.6815182 magnetization
Broyden mixing:
rms(total) = 0.11980E+03 rms(broyden)= 0.11980E+03
rms(prec ) = 0.11995E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7326
4.0558 4.0558 1.8047 1.8047 1.1526 1.1526 1.4679 1.3838 0.9540 0.9540
0.8522 0.8522 0.6005 0.6005 0.7005 0.7005 0.4638 0.4638 0.4832 0.4832
0.4358 0.4358 0.3289 0.3289 0.4382 0.4382 0.0396 0.3704 0.3704 0.3480
0.3480 0.2931 0.2931 0.2875 0.2875 0.2671 0.1611 0.2309 0.2309 0.2433
0.2433 0.0174 0.0777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -519.28795901
-Hartree energ DENC = -9749.81301038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 629.41931180
PAW double counting = 38630854.06209192-38630716.72751275
entropy T*S EENTRO = -0.02070404
eigenvalues EBANDS = -2785.63384473
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 227.63530589 eV
energy without entropy = 227.65600993 energy(sigma->0) = 227.64220724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 2352
total energy-change (2. order) :-0.2067665E+02 (-0.1695724E+02)
number of electron 200.9999916 magnetization
augmentation part 15.2812696 magnetization
Broyden mixing:
rms(total) = 0.11681E+03 rms(broyden)= 0.11680E+03
rms(prec ) = 0.11696E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7185
4.1734 4.1734 1.8673 1.8673 1.1524 1.1524 1.3156 1.3156 0.9889 0.9889
0.8399 0.8399 0.6936 0.6936 0.4668 0.4668 0.4638 0.4638 0.3083 0.4747
0.4747 0.4357 0.4357 0.4677 0.4677 0.0396 0.2970 0.2970 0.3609 0.3609
0.3553 0.3553 0.2929 0.2929 0.2941 0.2941 0.2621 0.2312 0.2312 0.1611
0.0174 0.2030 0.2030 0.0777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -519.28795901
-Hartree energ DENC = -9725.35816631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 625.58246278
PAW double counting = 39220482.99111193-39220347.73675871
entropy T*S EENTRO = 0.00832203
eigenvalues EBANDS = -2824.87729104
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 206.95865476 eV
energy without entropy = 206.95033273 energy(sigma->0) = 206.95588075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 1480
total energy-change (2. order) : 0.2612173E+02 (-0.1482285E+03)
number of electron 200.9999852 magnetization
augmentation part 16.1888431 magnetization
Broyden mixing:
rms(total) = 0.11197E+03 rms(broyden)= 0.11196E+03
rms(prec ) = 0.11210E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6837
3.2478 3.2478 1.9173 1.9173 1.6155 1.6155 1.0766 1.0766 0.5802 0.5802
0.8125 0.8125 0.5442 0.5442 0.3420 0.3420 0.5285 0.5285 0.5692 0.4285
0.4285 0.0507 0.0288 0.2807 0.2807 0.0167 0.4255 0.4255 0.0763 0.2794
0.2794 0.3598 0.3598 0.1526 0.3073 0.3073 0.2110 0.2642 0.2425 0.2425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -519.28795901
-Hartree energ DENC = -9721.03896842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 626.47019761
PAW double counting = 39238653.95339161-39238518.98151573
entropy T*S EENTRO = -0.00938596
eigenvalues EBANDS = -2803.66230695
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 233.08038623 eV
energy without entropy = 233.08977219 energy(sigma->0) = 233.08351489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) : 0.1915577E+03 (-0.1068776E+04)
number of electron 201.0000027 magnetization
augmentation part 12.8796843 magnetization
Broyden mixing:
rms(total) = 0.12225E+03 rms(broyden)= 0.12224E+03
rms(prec ) = 0.12240E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6631
3.1820 3.1820 1.8783 1.8783 1.5774 1.5774 0.6077 0.6077 0.9428 0.9428
0.8795 0.8795 0.5427 0.5427 0.3869 0.3869 0.6166 0.4769 0.4769 0.4834
0.4834 0.0503 0.0294 0.2774 0.2774 0.4364 0.4364 0.3021 0.3021 0.0174
0.0671 0.0790 0.3282 0.3282 0.1565 0.3052 0.3052 0.2748 0.2173 0.2173
0.2455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -519.28795901
-Hartree energ DENC = -9726.17096313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 632.64692530
PAW double counting = 37956324.29899555-37956186.75340091
entropy T*S EENTRO = -0.02922198
eigenvalues EBANDS = -2615.70318980
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 424.63811911 eV
energy without entropy = 424.66734110 energy(sigma->0) = 424.64785977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.1828543E+03 (-0.1668165E+03)
number of electron 200.9999886 magnetization
augmentation part 14.8517233 magnetization
Broyden mixing:
rms(total) = 0.10643E+03 rms(broyden)= 0.10643E+03
rms(prec ) = 0.10670E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6450
3.1807 3.1807 1.7625 1.7625 1.5806 1.5806 1.0472 1.0472 0.5894 0.5894
0.7772 0.7772 0.5823 0.5823 0.6290 0.3658 0.3658 0.4836 0.4836 0.4862
0.4862 0.0495 0.0248 0.2832 0.2832 0.4247 0.4247 0.0865 0.0865 0.0159
0.3019 0.3019 0.3364 0.3364 0.0711 0.1540 0.3053 0.3053 0.2789 0.2174
0.2174 0.2432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -519.28795901
-Hartree energ DENC = -9737.63350863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 632.59542230
PAW double counting = 38004830.82767967-38004694.00298493
entropy T*S EENTRO = 0.01820303
eigenvalues EBANDS = -2786.36994925
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 241.78383626 eV
energy without entropy = 241.76563323 energy(sigma->0) = 241.77776858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) :-0.1154281E+04 (-0.8876830E+03)
number of electron 200.9999942 magnetization
augmentation part 13.3866498 magnetization
Broyden mixing:
rms(total) = 0.12796E+03 rms(broyden)= 0.12794E+03
rms(prec ) = 0.12822E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6316
3.2170 3.2170 1.7467 1.7467 1.5770 1.5770 1.0601 1.0601 0.7761 0.7761
0.5897 0.5897 0.6103 0.6103 0.6223 0.4791 0.4791 0.3578 0.3578 0.4890
0.4890 0.4246 0.4246 0.2762 0.2762 0.3063 0.3063 0.3278 0.3278 0.0489
0.0233 0.0866 0.0866 0.0112 0.0177 0.0586 0.3084 0.3084 0.1841 0.1841
0.2272 0.2680 0.2494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -519.28795901
-Hartree energ DENC = -9743.25364156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 631.61238760
PAW double counting = 38196919.02678095-38196783.54700492
entropy T*S EENTRO = -0.00444066
eigenvalues EBANDS = -3932.67988573
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -912.49683026 eV
energy without entropy = -912.49238960 energy(sigma->0) = -912.49535004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.6722199E+04 (-0.1258090E+04)
number of electron 200.9999793 magnetization
augmentation part 14.3823059 magnetization
Broyden mixing:
rms(total) = 0.12426E+03 rms(broyden)= 0.12426E+03
rms(prec ) = 0.12469E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6181
3.2104 3.2104 1.7464 1.7464 1.5809 1.5809 1.0597 1.0597 0.7758 0.7758
0.5895 0.5895 0.6091 0.6091 0.6220 0.4785 0.4785 0.3570 0.3570 0.4883
0.4883 0.4247 0.4247 0.2763 0.2763 0.3063 0.3063 0.3277 0.3277 0.0514
0.0261 0.0862 0.0862 0.0278 0.0278 0.0140 0.0636 0.3081 0.3081 0.1831
0.1831 0.2269 0.2672 0.2522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -519.28795901
-Hartree energ DENC = -9744.39679881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 633.66239739
PAW double counting = 38499840.20771817-38499704.76508964
entropy T*S EENTRO = 0.00577437
eigenvalues EBANDS = -10655.75898466
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7634.69600910 eV
energy without entropy = -7634.70178347 energy(sigma->0) = -7634.69793389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.5739025E+04 (-0.1372195E+03)
number of electron 200.9999912 magnetization
augmentation part 13.2072197 magnetization
Broyden mixing:
rms(total) = 0.13087E+03 rms(broyden)= 0.13086E+03
rms(prec ) = 0.13117E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5538
2.4044 1.7177 1.7177 1.6543 1.6543 0.9977 0.9977 0.9243 0.9243 0.8037
0.5134 0.5134 0.5739 0.5739 0.3377 0.3377 0.1906 0.1906 0.4940 0.4940
0.4411 0.3560 0.3560 0.3218 0.3218 0.3473 0.2220 0.2220 0.2690 0.2690
0.2521 0.2521 0.0609 0.0609 0.0050 0.0050 0.0009 0.1656 0.1417 0.0674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -519.28795901
-Hartree energ DENC = -9745.38841505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 635.42173337
PAW double counting = 38498983.99530073-38498848.48997612
entropy T*S EENTRO = -0.04010508
eigenvalues EBANDS = -4917.51882696
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1895.67131503 eV
energy without entropy = -1895.63120995 energy(sigma->0) = -1895.65794667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) : 0.2345371E+04 (-0.6408642E+03)
number of electron 200.9999905 magnetization
augmentation part 16.0507733 magnetization
Broyden mixing:
rms(total) = 0.67617E+02 rms(broyden)= 0.67573E+02
rms(prec ) = 0.67687E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5627
2.5811 1.8657 1.7301 1.7301 1.2903 1.2903 0.9622 0.9622 0.7815 0.7815
0.7133 0.6201 0.6201 0.5013 0.5013 0.3375 0.3375 0.2075 0.2075 0.4319
0.4319 0.3640 0.3640 0.3450 0.3450 0.3706 0.3706 0.2295 0.2295 0.0664
0.0664 0.0122 0.0077 0.0007 0.0701 0.1423 0.1661 0.2518 0.2518 0.2651
0.2672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -519.28795901
-Hartree energ DENC = -10024.42757952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 632.23455904
PAW double counting = 44036278.44338336-44036153.73059937
entropy T*S EENTRO = 0.01830983
eigenvalues EBANDS = -2279.18765669
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 449.69939071 eV
energy without entropy = 449.68108088 energy(sigma->0) = 449.69328743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.2544780E+03 (-0.1146987E+03)
number of electron 200.9999904 magnetization
augmentation part 16.5103074 magnetization
Broyden mixing:
rms(total) = 0.18395E+02 rms(broyden)= 0.18383E+02
rms(prec ) = 0.19132E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5728
2.5353 1.7804 1.7804 1.7938 1.4776 1.4776 0.9372 0.9372 0.8309 0.8309
0.7142 0.4967 0.4967 0.6083 0.6083 0.2377 0.2377 0.3264 0.3264 0.4747
0.4747 0.4428 0.4428 0.3786 0.3786 0.3394 0.3394 0.0122 0.0007 0.0075
0.0656 0.0656 0.2327 0.2327 0.0721 0.3285 0.1430 0.1657 0.2498 0.2498
0.2637 0.2637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -519.28795901
-Hartree energ DENC = -10226.47402506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 642.63370046
PAW double counting = 48095079.87085907-48094959.82421935
entropy T*S EENTRO = -0.03110495
eigenvalues EBANDS = -2337.30274570
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 195.22143855 eV
energy without entropy = 195.25254350 energy(sigma->0) = 195.23180686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.1204613E+03 (-0.2321857E+03)
number of electron 200.9999836 magnetization
augmentation part 14.9670513 magnetization
Broyden mixing:
rms(total) = 0.18667E+02 rms(broyden)= 0.18664E+02
rms(prec ) = 0.19526E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5675
2.5321 1.7656 1.7656 1.8447 1.4915 1.4915 0.9101 0.9101 0.8419 0.8419
0.3123 0.7190 0.5323 0.5323 0.5990 0.5990 0.2095 0.3162 0.3162 0.4581
0.4581 0.4604 0.4604 0.3928 0.3928 0.3383 0.3383 0.0121 0.0008 0.0075
0.0663 0.0663 0.3450 0.2352 0.2352 0.0717 0.1982 0.1982 0.1412 0.1666
0.3005 0.2863 0.2400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -519.28795901
-Hartree energ DENC = -10207.48842288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 649.15241150
PAW double counting = 48046125.94251958-48045927.74188481
entropy T*S EENTRO = 0.01365072
eigenvalues EBANDS = -2320.54452959
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 315.68271858 eV
energy without entropy = 315.66906786 energy(sigma->0) = 315.67816834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 1480
total energy-change (2. order) :-0.1615699E+02 (-0.2033174E+02)
number of electron 200.9999842 magnetization
augmentation part 15.1662033 magnetization
Broyden mixing:
rms(total) = 0.16599E+02 rms(broyden)= 0.16599E+02
rms(prec ) = 0.17541E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5663
2.5325 1.9134 1.7887 1.7887 1.4575 1.4575 0.9337 0.9337 0.8705 0.8705
0.7075 0.4603 0.4603 0.6011 0.6011 0.3475 0.3475 0.2045 0.2045 0.5154
0.5154 0.4472 0.4472 0.3618 0.3618 0.3871 0.3871 0.0122 0.0008 0.0075
0.0647 0.0647 0.3185 0.3185 0.2402 0.2402 0.0718 0.3456 0.1505 0.1538
0.2793 0.2793 0.2337 0.2337
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -519.28795901
-Hartree energ DENC = -10232.78214172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 652.98591628
PAW double counting = 48185557.10242514-48185373.72158371
entropy T*S EENTRO = 0.00623297
eigenvalues EBANDS = -2300.41409647
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 299.52572656 eV
energy without entropy = 299.51949359 energy(sigma->0) = 299.52364890
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 2784
total energy-change (2. order) :-0.2942889E+06 (-0.2825297E+06)
number of electron 200.5889225 magnetization
augmentation part 14.1129834 magnetization
Broyden mixing:
rms(total) = 0.68871E+02 rms(broyden)= 0.68812E+02
rms(prec ) = 0.69297E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5210
2.3639 1.8707 1.7261 1.5019 1.5019 0.9387 0.9387 0.6373 0.6373 0.4210
0.4210 0.6723 0.5784 0.5784 0.4553 0.4553 0.5170 0.1537 0.1537 0.4259
0.4259 0.3427 0.3427 0.3510 0.3510 0.2855 0.2855 0.2310 0.2310 0.2989
0.2508 0.1344 0.1344 0.0817 0.0589 0.0589 0.0104 0.0007 0.0077 0.0077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -519.28795901
-Hartree energ DENC = -10265.99313739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 657.11989901
PAW double counting = 48367852.08501293-48367732.96572506
entropy T*S EENTRO = 0.00535971
eigenvalues EBANDS = -296495.99469824
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -293989.39431497 eV
energy without entropy = -293989.39967468 energy(sigma->0) = -293989.39610154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 61) ---------------------------------------
eigenvalue-minimisations : 1560
total energy-change (2. order) : 0.2947082E+06 (-0.2206396E+04)
number of electron 201.4375832 magnetization
augmentation part 16.0143600 magnetization
Broyden mixing:
rms(total) = 0.27284E+02 rms(broyden)= 0.27193E+02
rms(prec ) = 0.27605E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5159
2.2742 1.8589 1.8589 1.3641 1.3641 1.1145 1.1145 0.6215 0.6215 0.6827
0.6827 0.3955 0.3955 0.6685 0.1732 0.1732 0.5040 0.4450 0.4450 0.4037
0.4037 0.3401 0.3401 0.3501 0.3501 0.2396 0.2396 0.2949 0.2949 0.3113
0.2528 0.1504 0.1272 0.0599 0.0599 0.0760 0.0682 0.0111 0.0007 0.0084
0.0109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -519.28795901
-Hartree energ DENC = -10112.92330130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 638.67467644
PAW double counting = 45475891.88896918-45475763.99115504
entropy T*S EENTRO = -0.02754113
eigenvalues EBANDS = -1931.12775448
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 718.84286773 eV
energy without entropy = 718.87040886 energy(sigma->0) = 718.85204811
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 62) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) :-0.2602893E+03 (-0.2726666E+03)
number of electron 201.4350754 magnetization
augmentation part 15.5923576 magnetization
Broyden mixing:
rms(total) = 0.14119E+02 rms(broyden)= 0.14110E+02
rms(prec ) = 0.14523E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5157
2.2842 1.8390 1.8390 1.2658 1.2658 1.2512 1.2512 0.6797 0.6797 0.6805
0.6805 0.7400 0.3829 0.3829 0.1730 0.1730 0.5056 0.4418 0.4418 0.4029
0.4029 0.3333 0.3333 0.3505 0.3505 0.3126 0.3126 0.2415 0.2415 0.3037
0.2534 0.2111 0.2111 0.1250 0.0645 0.0645 0.0788 0.0788 0.0123 0.0007
0.0092 0.0092
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -519.28795901
-Hartree energ DENC = -10074.91197973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 630.86928394
PAW double counting = 44937892.73025865-44937764.84598448
entropy T*S EENTRO = 0.00759565
eigenvalues EBANDS = -2221.64455400
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 458.55359410 eV
energy without entropy = 458.54599845 energy(sigma->0) = 458.55106222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 63) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.7324205E+02 (-0.5873566E+02)
number of electron 201.1928311 magnetization
augmentation part 15.6641563 magnetization
Broyden mixing:
rms(total) = 0.30667E+02 rms(broyden)= 0.30666E+02
rms(prec ) = 0.30863E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5194
2.3206 1.8240 1.8240 1.2386 1.2386 1.2879 1.2879 0.8618 0.8618 0.8704
0.6083 0.6083 0.3471 0.3471 0.1726 0.1726 0.4801 0.4801 0.4650 0.3948
0.3948 0.3534 0.3534 0.3387 0.3387 0.3157 0.3157 0.2821 0.2821 0.3149
0.2553 0.2553 0.2435 0.1286 0.1286 0.0936 0.0936 0.0644 0.0644 0.0105
0.0007 0.0083 0.0083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -519.28795901
-Hartree energ DENC = -10068.26376009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 628.15925274
PAW double counting = 44914283.88021646-44914155.56953821
entropy T*S EENTRO = 0.00103882
eigenvalues EBANDS = -2299.24463912
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 385.31154468 eV
energy without entropy = 385.31050585 energy(sigma->0) = 385.31119840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 64) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.1396257E+04 (-0.5231960E+03)
number of electron 201.7875266 magnetization
augmentation part 16.3983417 magnetization
Broyden mixing:
rms(total) = 0.55846E+02 rms(broyden)= 0.55843E+02
rms(prec ) = 0.56109E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5078
2.3120 1.8220 1.8220 1.2420 1.2420 1.2861 1.2861 0.8591 0.8591 0.9007
0.6115 0.6115 0.3496 0.3496 0.1734 0.1734 0.4709 0.4709 0.4636 0.3498
0.3498 0.3775 0.3775 0.3713 0.3713 0.3193 0.3193 0.2595 0.2595 0.3138
0.2599 0.2599 0.2443 0.1335 0.1335 0.0892 0.0892 0.0652 0.0652 0.0103
0.0083 0.0083 0.0006 0.0009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -519.28795901
-Hartree energ DENC = -10049.46345588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 627.94474382
PAW double counting = 44741555.08856690-44741424.30941774
entropy T*S EENTRO = -0.01159739
eigenvalues EBANDS = -3716.54323874
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1010.94542496 eV
energy without entropy = -1010.93382757 energy(sigma->0) = -1010.94155917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 65) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.3581677E+03 ( 0.4965850E+02)
number of electron 201.5700080 magnetization
augmentation part 16.0697821 magnetization
Broyden mixing:
rms(total) = 0.43208E+02 rms(broyden)= 0.43207E+02
rms(prec ) = 0.43527E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4604
2.2279 1.7233 1.5950 1.3521 1.3521 0.8877 0.8451 0.8451 0.6576 0.6576
0.5961 0.5961 0.3729 0.3729 0.4395 0.4395 0.3458 0.3458 0.2906 0.2906
0.3031 0.3031 0.2261 0.2261 0.1749 0.1749 0.0820 0.0820 0.1431 0.1265
0.0826 0.0826 0.0552 0.0552 0.0236 0.0186 0.0069 0.0069 0.0072 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -519.28795901
-Hartree energ DENC = -10049.47239262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 629.91139687
PAW double counting = 44739785.32245202-44739654.43980578
entropy T*S EENTRO = -0.00529346
eigenvalues EBANDS = -3360.44308182
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -652.77775072 eV
energy without entropy = -652.77245726 energy(sigma->0) = -652.77598623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 66) ---------------------------------------
eigenvalue-minimisations : 1672
total energy-change (2. order) : 0.1007499E+04 (-0.1886872E+03)
number of electron 202.4113868 magnetization
augmentation part 16.2520233 magnetization
Broyden mixing:
rms(total) = 0.41234E+02 rms(broyden)= 0.41230E+02
rms(prec ) = 0.41424E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4664
2.2325 1.7716 1.6338 1.3769 1.3769 0.9525 0.9525 0.6417 0.6417 0.7377
0.6677 0.6677 0.4502 0.4502 0.4172 0.4172 0.3966 0.3438 0.3438 0.3034
0.3034 0.0909 0.0909 0.1781 0.1781 0.2167 0.2167 0.2286 0.2286 0.1949
0.1340 0.0735 0.0735 0.0443 0.0443 0.0276 0.0044 0.0063 0.0063 0.0007
0.0035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -519.28795901
-Hartree energ DENC = -10038.76752086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 627.79731175
PAW double counting = 44902865.66211125-44902737.24049766
entropy T*S EENTRO = -0.03106637
eigenvalues EBANDS = -2359.04786382
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 354.72144835 eV
energy without entropy = 354.75251472 energy(sigma->0) = 354.73180381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 67) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.2906274E+02 ( 0.1748715E+02)
number of electron 201.5876532 magnetization
augmentation part 15.7490792 magnetization
Broyden mixing:
rms(total) = 0.42896E+02 rms(broyden)= 0.42896E+02
rms(prec ) = 0.43095E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4777
2.2582 1.7959 1.6090 1.3786 1.3786 1.0409 1.0409 0.8695 0.8695 0.5777
0.5777 0.5213 0.5213 0.3959 0.3959 0.4318 0.4318 0.3867 0.3867 0.3805
0.3805 0.2826 0.2436 0.2436 0.2476 0.2476 0.1854 0.1854 0.0839 0.0839
0.1771 0.1320 0.0791 0.0791 0.0545 0.0545 0.0265 0.0072 0.0065 0.0065
0.0064 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -519.28795901
-Hartree energ DENC = -10051.02265867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 630.26251147
PAW double counting = 44965911.43831436-44965783.87037753
entropy T*S EENTRO = 0.04263731
eigenvalues EBANDS = -2377.54068953
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 325.65871148 eV
energy without entropy = 325.61607417 energy(sigma->0) = 325.64449905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 68) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.5484035E+02 (-0.1700862E+01)
number of electron 201.8837991 magnetization
augmentation part 16.0784197 magnetization
Broyden mixing:
rms(total) = 0.41224E+02 rms(broyden)= 0.41224E+02
rms(prec ) = 0.41460E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4804
2.2406 1.8538 1.6855 1.3256 1.3256 0.9679 0.9679 0.9933 0.9933 0.5248
0.5248 0.5436 0.5436 0.4535 0.4535 0.4933 0.4637 0.4637 0.1163 0.3533
0.3533 0.2965 0.2965 0.3292 0.2906 0.2906 0.2477 0.2477 0.1763 0.1763
0.1367 0.1367 0.1265 0.0696 0.0696 0.0439 0.0172 0.0221 0.0175 0.0094
0.0094 0.0051 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -519.28795901
-Hartree energ DENC = -10042.94378162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 627.91125320
PAW double counting = 45165422.83898074-45165295.76601554
entropy T*S EENTRO = 0.01655036
eigenvalues EBANDS = -2437.58759794
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 270.81836328 eV
energy without entropy = 270.80181292 energy(sigma->0) = 270.81284649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 69) ---------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.6248167E+01 (-0.2467092E+02)
number of electron 203.4453384 magnetization
augmentation part 16.1722803 magnetization
Broyden mixing:
rms(total) = 0.48214E+02 rms(broyden)= 0.48214E+02
rms(prec ) = 0.48397E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4705
2.1654 1.8522 1.7065 1.2911 1.2911 0.9912 0.9912 0.9713 0.9713 0.5684
0.5684 0.5666 0.5666 0.4144 0.4144 0.4973 0.4461 0.4461 0.3569 0.3569
0.2989 0.2989 0.3236 0.2841 0.2841 0.0850 0.1216 0.1216 0.2102 0.2102
0.1837 0.1837 0.1517 0.1517 0.1274 0.0522 0.0674 0.0674 0.0172 0.0091
0.0066 0.0066 0.0069 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -519.28795901
-Hartree energ DENC = -10048.92215918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 628.78873695
PAW double counting = 45104300.63869123-45104172.97539520
entropy T*S EENTRO = -0.00567673
eigenvalues EBANDS = -2439.30297516
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 264.57019598 eV
energy without entropy = 264.57587272 energy(sigma->0) = 264.57208823
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 70) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.1918846E+03 (-0.5108541E+01)
number of electron 202.6419132 magnetization
augmentation part 15.9596735 magnetization
Broyden mixing:
rms(total) = 0.40093E+02 rms(broyden)= 0.40093E+02
rms(prec ) = 0.40326E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4315
2.0038 2.0038 1.7526 1.2960 0.8679 0.8679 0.6746 0.6746 0.6949 0.5606
0.5606 0.4706 0.4706 0.4744 0.3720 0.3720 0.1279 0.1279 0.2932 0.2932
0.3163 0.2478 0.2478 0.1926 0.1926 0.2087 0.2087 0.0785 0.1303 0.1303
0.1033 0.0746 0.0746 0.0479 0.0097 0.0072 0.0072 0.0161 0.0007 0.0072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -519.28795901
-Hartree energ DENC = -10035.29271730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 632.36800831
PAW double counting = 45117031.73956028-45116904.34028374
entropy T*S EENTRO = 0.01362748
eigenvalues EBANDS = -2648.15155165
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 72.68561746 eV
energy without entropy = 72.67198998 energy(sigma->0) = 72.68107497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 71) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.2656047E+01 (-0.2438250E+02)
number of electron 202.0872842 magnetization
augmentation part 15.6628172 magnetization
Broyden mixing:
rms(total) = 0.38569E+02 rms(broyden)= 0.38569E+02
rms(prec ) = 0.38722E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4403
2.0554 1.7996 1.7996 1.2931 0.9416 0.9416 0.6875 0.6875 0.8606 0.4960
0.4960 0.5193 0.5193 0.4926 0.1545 0.1545 0.4050 0.4050 0.3236 0.3236
0.3077 0.3077 0.3139 0.1752 0.1752 0.2333 0.2333 0.2253 0.0785 0.1504
0.1504 0.1091 0.0725 0.0725 0.0480 0.0087 0.0076 0.0076 0.0007 0.0095
0.0095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -519.28795901
-Hartree energ DENC = -10090.13079600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 632.82381011
PAW double counting = 45052809.57802121-45052680.58764502
entropy T*S EENTRO = -0.01261618
eigenvalues EBANDS = -2597.99017814
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 70.02957005 eV
energy without entropy = 70.04218623 energy(sigma->0) = 70.03377544
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 72) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.3389985E+04 (-0.5756016E+02)
number of electron 199.9656553 magnetization
augmentation part 15.2536025 magnetization
Broyden mixing:
rms(total) = 0.35800E+02 rms(broyden)= 0.35800E+02
rms(prec ) = 0.35946E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4406
2.0540 1.8060 1.8060 1.2468 0.9091 0.9091 0.7064 0.7064 0.7384 0.7384
0.5271 0.5271 0.4553 0.4553 0.5292 0.1372 0.1372 0.3072 0.3072 0.3984
0.3560 0.3560 0.3633 0.1829 0.1829 0.2819 0.2286 0.2286 0.2247 0.0779
0.1407 0.1407 0.1066 0.0723 0.0723 0.0378 0.0086 0.0078 0.0078 0.0148
0.0007 0.0083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -519.28795901
-Hartree energ DENC = -10107.79346184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 633.19389037
PAW double counting = 45067329.02672815-45067198.43333443
entropy T*S EENTRO = -0.01701411
eigenvalues EBANDS = -5972.28122529
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3319.95544308 eV
energy without entropy = -3319.93842897 energy(sigma->0) = -3319.94977171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 73) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) : 0.2708948E+04 (-0.1129839E+03)
number of electron 202.3974279 magnetization
augmentation part 15.0810069 magnetization
Broyden mixing:
rms(total) = 0.37929E+02 rms(broyden)= 0.37928E+02
rms(prec ) = 0.38052E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4356
2.0483 1.8160 1.8160 1.2152 0.9210 0.9210 0.7283 0.7283 0.7099 0.7099
0.5363 0.5363 0.5946 0.4297 0.4297 0.4349 0.1670 0.1670 0.3702 0.3702
0.2133 0.2133 0.2981 0.2981 0.3170 0.0745 0.2442 0.2442 0.2350 0.1461
0.1461 0.1588 0.1588 0.1085 0.0731 0.0731 0.0239 0.0239 0.0084 0.0073
0.0073 0.0007 0.0080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -519.28795901
-Hartree energ DENC = -10144.38165759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 629.34710721
PAW double counting = 45303077.16720121-45302946.24430507
entropy T*S EENTRO = 0.01353929
eigenvalues EBANDS = -3223.25845878
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -611.00759966 eV
energy without entropy = -611.02113894 energy(sigma->0) = -611.01211275
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 74) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.5074070E+05 (-0.1736678E+04)
number of electron 199.7038742 magnetization
augmentation part 14.7501328 magnetization
Broyden mixing:
rms(total) = 0.56722E+02 rms(broyden)= 0.56722E+02
rms(prec ) = 0.56806E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4289
2.0809 1.8226 1.8226 1.2163 0.9045 0.9045 0.7388 0.7388 0.7091 0.7091
0.5502 0.5502 0.5948 0.4261 0.4261 0.4375 0.3638 0.3638 0.2187 0.2187
0.1209 0.1395 0.1395 0.2940 0.2940 0.3180 0.2542 0.2542 0.2261 0.1749
0.1749 0.1794 0.1191 0.1191 0.0736 0.0736 0.0397 0.0258 0.0258 0.0076
0.0076 0.0046 0.0007 0.0083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -519.28795901
-Hartree energ DENC = -10155.56167307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 636.03716496
PAW double counting = 45386101.75064377-45385970.75836256
entropy T*S EENTRO = 0.00226992
eigenvalues EBANDS = -53959.53065444
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -51351.71163735 eV
energy without entropy = -51351.71390727 energy(sigma->0) = -51351.71239399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 75) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) : 0.2925098E+05 (-0.1413079E+03)
number of electron 200.2386286 magnetization
augmentation part 15.2428896 magnetization
Broyden mixing:
rms(total) = 0.69221E+02 rms(broyden)= 0.69221E+02
rms(prec ) = 0.69298E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3909
2.1547 1.6644 1.6644 0.9910 0.8946 0.8946 0.6806 0.5336 0.5336 0.5404
0.5404 0.4293 0.4293 0.3579 0.1828 0.1828 0.1247 0.1247 0.2677 0.2677
0.3064 0.2459 0.2459 0.1750 0.1750 0.1883 0.1883 0.0789 0.1360 0.1196
0.1004 0.0697 0.0697 0.0297 0.0297 0.0063 0.0019 0.0010 0.0010 0.0081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -519.28795901
-Hartree energ DENC = -10156.23455240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 629.35368604
PAW double counting = 45334052.73592106-45333921.88536914
entropy T*S EENTRO = -0.00199756
eigenvalues EBANDS = -24701.04543482
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -22100.72877276 eV
energy without entropy = -22100.72677519 energy(sigma->0) = -22100.72810690
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 76) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) : 0.1986744E+05 (-0.1726708E+03)
number of electron 197.9126330 magnetization
augmentation part 15.3103912 magnetization
Broyden mixing:
rms(total) = 0.87354E+02 rms(broyden)= 0.87354E+02
rms(prec ) = 0.87418E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3864
2.1604 1.7150 1.5885 1.0376 0.9031 0.9031 0.6762 0.5523 0.5523 0.5431
0.5431 0.4244 0.4244 0.3533 0.1369 0.1369 0.2678 0.2678 0.1568 0.1568
0.2878 0.1924 0.1924 0.2467 0.2467 0.2149 0.2149 0.0701 0.1318 0.1318
0.0999 0.0999 0.0680 0.0680 0.0296 0.0296 0.0067 0.0061 0.0036 0.0003
0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -519.28795901
-Hartree energ DENC = -10124.17683205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 629.35986327
PAW double counting = 44565549.98871400-44565418.10703750
entropy T*S EENTRO = 0.01484396
eigenvalues EBANDS = -4866.71674944
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2233.28822369 eV
energy without entropy = -2233.30306765 energy(sigma->0) = -2233.29317167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 77) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1452738E+04 (-0.2152516E+03)
number of electron 198.8017143 magnetization
augmentation part 15.6388479 magnetization
Broyden mixing:
rms(total) = 0.17034E+03 rms(broyden)= 0.17034E+03
rms(prec ) = 0.17037E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3820
2.1415 1.7377 1.5831 1.0433 0.9095 0.9095 0.6747 0.5510 0.5510 0.5372
0.5372 0.4422 0.4422 0.3810 0.1589 0.1589 0.2613 0.2613 0.0887 0.1924
0.1924 0.2784 0.2510 0.2510 0.2241 0.2241 0.1272 0.1272 0.1640 0.1640
0.0422 0.1200 0.1024 0.0682 0.0682 0.0284 0.0284 0.0089 0.0063 0.0043
0.0018 0.0009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -519.28795901
-Hartree energ DENC = -10120.44113057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 623.10021927
PAW double counting = 44456011.74445704-44455880.04054046
entropy T*S EENTRO = -0.03836501
eigenvalues EBANDS = -6316.70001612
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3686.02640178 eV
energy without entropy = -3685.98803677 energy(sigma->0) = -3686.01361344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 78) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.3097351E+04 (-0.2298123E+04)
number of electron 196.5291590 magnetization
augmentation part 14.9243628 magnetization
Broyden mixing:
rms(total) = 0.11790E+03 rms(broyden)= 0.11790E+03
rms(prec ) = 0.11795E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3728
2.1411 1.7456 1.4797 1.0896 0.9122 0.9122 0.5456 0.5456 0.6104 0.5288
0.5288 0.4793 0.4793 0.1596 0.1596 0.3722 0.2523 0.2523 0.2902 0.1917
0.1917 0.2288 0.2288 0.2224 0.2224 0.2026 0.1121 0.1121 0.1580 0.1580
0.1186 0.1186 0.0672 0.0682 0.0465 0.0465 0.0172 0.0172 0.0060 0.0024
0.0011 0.0011 0.0051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -519.28795901
-Hartree energ DENC = -10119.93225866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 625.34414981
PAW double counting = 44449948.06571966-44449816.35536943
entropy T*S EENTRO = 0.00589157
eigenvalues EBANDS = -9416.85463685
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -6783.37752983 eV
energy without entropy = -6783.38342139 energy(sigma->0) = -6783.37949368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 79) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.2143987E+06 (-0.3178591E+03)
number of electron 198.3188781 magnetization
augmentation part 16.1927570 magnetization
Broyden mixing:
rms(total) = 0.15623E+03 rms(broyden)= 0.15623E+03
rms(prec ) = 0.15628E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3651
2.1422 1.7664 1.4660 1.0852 0.9091 0.9091 0.5420 0.5420 0.6091 0.5206
0.5206 0.4605 0.4605 0.3762 0.1634 0.1634 0.2563 0.2563 0.0931 0.2904
0.1793 0.1793 0.2508 0.2508 0.2243 0.2243 0.1140 0.1140 0.2073 0.1253
0.1253 0.1440 0.1440 0.0668 0.0599 0.0347 0.0347 0.0186 0.0113 0.0113
0.0075 0.0002 0.0016 0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -519.28795901
-Hartree energ DENC = -10109.03908178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 619.49824829
PAW double counting = 44390019.83853748-44389887.58401293
entropy T*S EENTRO = -0.01014658
eigenvalues EBANDS = -223821.13447501
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -221182.08195646 eV
energy without entropy = -221182.07180988 energy(sigma->0) = -221182.07857426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 80) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.1467189E+06 (-0.1479190E+03)
number of electron 199.4462357 magnetization
augmentation part 15.5527367 magnetization
Broyden mixing:
rms(total) = 0.11521E+03 rms(broyden)= 0.11521E+03
rms(prec ) = 0.11527E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3339
2.0797 1.5250 1.5250 0.9894 0.7615 0.5218 0.5218 0.5016 0.5016 0.4442
0.3823 0.3823 0.2448 0.2448 0.3510 0.2732 0.2732 0.1371 0.1371 0.1930
0.1930 0.1613 0.1613 0.1145 0.1145 0.1176 0.1176 0.0891 0.0891 0.0367
0.0409 0.0409 0.0202 0.0209 0.0209 0.0119 0.0119 0.0016 0.0008 0.0022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -519.28795901
-Hartree energ DENC = -10109.72869969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 623.91783484
PAW double counting = 44411806.28217595-44411673.83046872
entropy T*S EENTRO = -0.01934923
eigenvalues EBANDS = -77106.18784501
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -74463.21737779 eV
energy without entropy = -74463.19802856 energy(sigma->0) = -74463.21092804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 81) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) : 0.5966295E+05 (-0.9462442E+02)
number of electron 202.0440275 magnetization
augmentation part 15.7372675 magnetization
Broyden mixing:
rms(total) = 0.12670E+03 rms(broyden)= 0.12670E+03
rms(prec ) = 0.12676E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3306
2.1184 1.5852 1.4290 1.0053 0.7709 0.5423 0.5423 0.4891 0.4891 0.4332
0.4332 0.3640 0.3640 0.2528 0.2528 0.2753 0.2753 0.1499 0.1499 0.1940
0.1940 0.1642 0.1642 0.1132 0.1132 0.1188 0.1188 0.0507 0.0808 0.0808
0.0718 0.0439 0.0439 0.0186 0.0179 0.0179 0.0100 0.0100 0.0015 0.0008
0.0033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -519.28795901
-Hartree energ DENC = -10137.70456885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 628.81280800
PAW double counting = 44289394.67226197-44289260.82854505
entropy T*S EENTRO = -0.00470826
eigenvalues EBANDS = -17421.56085123
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -14800.26462934 eV
energy without entropy = -14800.25992109 energy(sigma->0) = -14800.26305993
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 82) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.1122714E+05 (-0.4240366E+02)
number of electron 202.1226443 magnetization
augmentation part 15.0923956 magnetization
Broyden mixing:
rms(total) = 0.16731E+03 rms(broyden)= 0.16731E+03
rms(prec ) = 0.16735E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3252
2.0993 1.5859 1.4345 1.0101 0.7757 0.5024 0.5024 0.5073 0.5073 0.4348
0.4348 0.3649 0.3649 0.2697 0.2697 0.2791 0.2791 0.1605 0.1605 0.1165
0.1720 0.1720 0.1639 0.1639 0.1259 0.1259 0.1179 0.1179 0.0863 0.0699
0.0699 0.0491 0.0491 0.0293 0.0180 0.0183 0.0183 0.0130 0.0130 0.0019
0.0008 0.0026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -519.28795901
-Hartree energ DENC = -10152.27608040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 635.97888240
PAW double counting = 44411788.84628269-44411654.75187983
entropy T*S EENTRO = -0.01431103
eigenvalues EBANDS = -6187.25757068
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3573.12570277 eV
energy without entropy = -3573.11139174 energy(sigma->0) = -3573.12093243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 83) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.1059910E+05 (-0.8483754E+04)
number of electron 203.2041949 magnetization
augmentation part 14.9985712 magnetization
Broyden mixing:
rms(total) = 0.94333E+02 rms(broyden)= 0.94333E+02
rms(prec ) = 0.94407E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3192
2.1000 1.5857 1.4385 1.0096 0.7761 0.5100 0.5100 0.4807 0.4807 0.4497
0.4497 0.2961 0.2961 0.3638 0.3638 0.2790 0.2790 0.1490 0.1490 0.1259
0.1337 0.1337 0.1791 0.1721 0.1721 0.1501 0.1222 0.1222 0.0869 0.0635
0.0635 0.0526 0.0526 0.0271 0.0271 0.0205 0.0205 0.0120 0.0120 0.0025
0.0034 0.0034 0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -519.28795901
-Hartree energ DENC = -10150.75492383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 636.10803618
PAW double counting = 44409721.81140220-44409587.67661663
entropy T*S EENTRO = -0.00739462
eigenvalues EBANDS = -16788.05808399
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -14172.22860661 eV
energy without entropy = -14172.22121199 energy(sigma->0) = -14172.22614174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 84) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.3383215E+05 (-0.3946627E+03)
number of electron 198.6104724 magnetization
augmentation part 14.5639888 magnetization
Broyden mixing:
rms(total) = 0.10638E+03 rms(broyden)= 0.10638E+03
rms(prec ) = 0.10644E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3110
2.0927 1.5263 1.4563 1.0148 0.7595 0.5038 0.5038 0.4951 0.4951 0.4542
0.4473 0.2948 0.2948 0.3574 0.3574 0.2740 0.2740 0.1519 0.1519 0.1178
0.1731 0.1731 0.1698 0.1698 0.1192 0.1192 0.1197 0.1197 0.0743 0.0743
0.0724 0.0362 0.0362 0.0441 0.0441 0.0236 0.0236 0.0168 0.0168 0.0160
0.0117 0.0051 0.0008 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -519.28795901
-Hartree energ DENC = -10159.59096795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 639.40588423
PAW double counting = 44395651.69962889-44395517.48739648
entropy T*S EENTRO = 0.00187658
eigenvalues EBANDS = -50614.75625264
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -48004.37825330 eV
energy without entropy = -48004.38012988 energy(sigma->0) = -48004.37887883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 85) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.4909730E+03 (-0.3172065E+04)
number of electron 201.5113787 magnetization
augmentation part 15.3862188 magnetization
Broyden mixing:
rms(total) = 0.11250E+03 rms(broyden)= 0.11250E+03
rms(prec ) = 0.11256E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3179
2.0480 1.5582 1.5582 0.9298 0.5606 0.5606 0.5599 0.5599 0.5007 0.5007
0.3061 0.2964 0.2964 0.1631 0.2173 0.2173 0.2216 0.1624 0.1624 0.1703
0.1703 0.1636 0.0744 0.0744 0.1122 0.1122 0.1101 0.0528 0.0528 0.0601
0.0601 0.0468 0.0236 0.0121 0.0121 0.0129 0.0042 0.0086 0.0007 0.0016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -519.28795901
-Hartree energ DENC = -10149.60552025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 627.11136675
PAW double counting = 44388283.85216559-44388149.21057102
entropy T*S EENTRO = -0.02223280
eigenvalues EBANDS = -51103.82545814
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -48495.35127580 eV
energy without entropy = -48495.32904300 energy(sigma->0) = -48495.34386486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 86) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.3983672E+05 (-0.9513061E+03)
number of electron 201.0680115 magnetization
augmentation part 14.1858975 magnetization
Broyden mixing:
rms(total) = 0.10736E+03 rms(broyden)= 0.10736E+03
rms(prec ) = 0.10745E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3201
2.0407 1.6081 1.5690 0.9259 0.5493 0.5493 0.5508 0.5508 0.5085 0.5085
0.3905 0.3905 0.1688 0.2096 0.2096 0.2735 0.2381 0.2381 0.1407 0.1407
0.1688 0.1688 0.0696 0.0696 0.1491 0.1211 0.1211 0.1088 0.0620 0.0620
0.0605 0.0605 0.0577 0.0278 0.0167 0.0167 0.0117 0.0042 0.0042 0.0006
0.0018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -519.28795901
-Hartree energ DENC = -10167.92228813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 636.75078739
PAW double counting = 44825835.62312549-44825698.76229450
entropy T*S EENTRO = -0.03320750
eigenvalues EBANDS = -11260.63525241
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -8658.63015560 eV
energy without entropy = -8658.59694809 energy(sigma->0) = -8658.61908643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 87) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.4621558E+05 (-0.1332807E+04)
number of electron 199.5217974 magnetization
augmentation part 14.8099286 magnetization
Broyden mixing:
rms(total) = 0.10806E+03 rms(broyden)= 0.10806E+03
rms(prec ) = 0.10812E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3244
1.9695 1.5977 1.5977 0.9185 0.6078 0.6078 0.5999 0.5999 0.4204 0.4204
0.4575 0.4575 0.2834 0.2834 0.2325 0.2325 0.1469 0.2281 0.2281 0.1729
0.1729 0.0848 0.0848 0.1808 0.1614 0.1614 0.1216 0.1216 0.1096 0.0478
0.0478 0.0597 0.0597 0.0558 0.0400 0.0155 0.0155 0.0099 0.0069 0.0038
0.0005 0.0009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -519.28795901
-Hartree energ DENC = -10156.24031194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 634.74503946
PAW double counting = 44927959.95401470-44927824.52268192
entropy T*S EENTRO = 0.01836442
eigenvalues EBANDS = -57484.51849381
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -54874.21509502 eV
energy without entropy = -54874.23345943 energy(sigma->0) = -54874.22121649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 88) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.1579668E+05 (-0.2443550E+04)
number of electron 199.5558579 magnetization
augmentation part 14.8930107 magnetization
Broyden mixing:
rms(total) = 0.12294E+03 rms(broyden)= 0.12294E+03
rms(prec ) = 0.12299E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3208
1.9704 1.6141 1.6141 0.9302 0.5907 0.5907 0.6012 0.6012 0.4676 0.4676
0.3776 0.3776 0.3471 0.3471 0.2367 0.2367 0.1774 0.2310 0.2146 0.2146
0.1606 0.1606 0.0962 0.0962 0.1616 0.1616 0.1231 0.1231 0.1080 0.0402
0.0714 0.0620 0.0620 0.0362 0.0362 0.0284 0.0185 0.0185 0.0076 0.0076
0.0033 0.0026 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -519.28795901
-Hartree energ DENC = -10133.44238382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 629.74985938
PAW double counting = 45019912.77045450-45019778.49214356
entropy T*S EENTRO = -0.01186583
eigenvalues EBANDS = -73297.82132362
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -70670.89842889 eV
energy without entropy = -70670.88656306 energy(sigma->0) = -70670.89447361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 89) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.1186728E+05 (-0.8398760E+03)
number of electron 200.8366029 magnetization
augmentation part 14.5564950 magnetization
Broyden mixing:
rms(total) = 0.11461E+03 rms(broyden)= 0.11461E+03
rms(prec ) = 0.11467E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3150
1.9722 1.6114 1.6114 0.9424 0.6056 0.6056 0.6036 0.6036 0.4416 0.4416
0.4123 0.3577 0.3405 0.3405 0.2547 0.2547 0.1812 0.2300 0.2124 0.2124
0.1509 0.1509 0.1592 0.1592 0.0973 0.0973 0.1285 0.1285 0.1036 0.0361
0.0719 0.0592 0.0592 0.0509 0.0509 0.0207 0.0207 0.0202 0.0202 0.0239
0.0041 0.0054 0.0007 0.0026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -519.28795901
-Hartree energ DENC = -10124.12489987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 629.15829072
PAW double counting = 45086500.51366442-45086366.76573741
entropy T*S EENTRO = 0.00808694
eigenvalues EBANDS = -85173.31326285
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -82538.17488396 eV
energy without entropy = -82538.18297090 energy(sigma->0) = -82538.17757961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 90) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.4082120E+05 (-0.8693018E+04)
number of electron 201.6320635 magnetization
augmentation part 14.9066941 magnetization
Broyden mixing:
rms(total) = 0.11502E+03 rms(broyden)= 0.11502E+03
rms(prec ) = 0.11508E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2982
1.9377 1.3656 1.3656 1.0987 0.6537 0.6537 0.4951 0.4951 0.4040 0.4040
0.3021 0.3021 0.1609 0.2548 0.1953 0.1953 0.2129 0.1857 0.1857 0.1509
0.1509 0.1105 0.1105 0.0569 0.0569 0.0805 0.0805 0.0432 0.0432 0.0427
0.0427 0.0277 0.0173 0.0104 0.0104 0.0039 0.0077 0.0077 0.0040 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -519.28795901
-Hartree energ DENC = -10132.53413476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 632.83388880
PAW double counting = 45094985.05731167-45094851.37598836
entropy T*S EENTRO = -0.00335144
eigenvalues EBANDS = -44347.30074985
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -41716.97404987 eV
energy without entropy = -41716.97069843 energy(sigma->0) = -41716.97293272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 91) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) :-0.1348739E+05 (-0.3235255E+04)
number of electron 201.3904349 magnetization
augmentation part 14.2806662 magnetization
Broyden mixing:
rms(total) = 0.11575E+03 rms(broyden)= 0.11575E+03
rms(prec ) = 0.11580E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2994
1.9342 1.3687 1.3687 1.1226 0.7006 0.7006 0.4771 0.4771 0.4352 0.4352
0.3143 0.3143 0.1643 0.1974 0.1974 0.2230 0.2230 0.2431 0.1838 0.1838
0.1070 0.1070 0.1196 0.1196 0.0741 0.0741 0.0816 0.0816 0.0423 0.0415
0.0415 0.0294 0.0294 0.0134 0.0134 0.0100 0.0054 0.0091 0.0091 0.0008
0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -519.28795901
-Hartree energ DENC = -10041.53457510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 629.77931084
PAW double counting = 44794939.48180345-44794808.56151080
entropy T*S EENTRO = -0.03682836
eigenvalues EBANDS = -57919.84102264
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -55204.36384853 eV
energy without entropy = -55204.32702018 energy(sigma->0) = -55204.35157241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 92) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.6151089E+05 (-0.6464412E+05)
number of electron 201.3026370 magnetization
augmentation part 14.1046560 magnetization
Broyden mixing:
rms(total) = 0.70984E+02 rms(broyden)= 0.70984E+02
rms(prec ) = 0.71063E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2956
1.9190 1.3652 1.3652 1.1321 0.6881 0.6881 0.4720 0.4720 0.4344 0.4344
0.3370 0.3370 0.1649 0.2000 0.2000 0.2276 0.2276 0.2429 0.1775 0.1775
0.1787 0.1423 0.1003 0.1003 0.0724 0.0724 0.0863 0.0571 0.0571 0.0500
0.0500 0.0345 0.0345 0.0253 0.0293 0.0293 0.0106 0.0091 0.0091 0.0025
0.0017 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -519.28795901
-Hartree energ DENC = -10046.60637204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 629.34683272
PAW double counting = 44826470.26037180-44826339.60231618
entropy T*S EENTRO = -0.03944328
eigenvalues EBANDS = -119424.96264634
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -116715.25459925 eV
energy without entropy = -116715.21515597 energy(sigma->0) = -116715.24145149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 93) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) : 0.3879176E+05 (-0.2029566E+05)
number of electron 199.6687660 magnetization
augmentation part 13.5037632 magnetization
Broyden mixing:
rms(total) = 0.10527E+03 rms(broyden)= 0.10527E+03
rms(prec ) = 0.10532E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2915
1.9213 1.3654 1.3654 1.1217 0.6975 0.6975 0.4724 0.4724 0.4357 0.4357
0.3380 0.3380 0.1619 0.2020 0.2020 0.2296 0.2296 0.2454 0.1799 0.1742
0.1742 0.1415 0.0994 0.0994 0.0870 0.0870 0.0596 0.0596 0.0823 0.0648
0.0648 0.0421 0.0421 0.0342 0.0342 0.0204 0.0204 0.0103 0.0107 0.0107
0.0019 0.0023 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -519.28795901
-Hartree energ DENC = -10053.47292155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 629.44488209
PAW double counting = 44801604.29362471-44801473.84175199
entropy T*S EENTRO = -0.02296524
eigenvalues EBANDS = -80626.24340039
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -77923.49355831 eV
energy without entropy = -77923.47059306 energy(sigma->0) = -77923.48590323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 94) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.8659329E+05 (-0.9626957E+05)
number of electron 200.5240331 magnetization
augmentation part 13.2032500 magnetization
Broyden mixing:
rms(total) = 0.12845E+03 rms(broyden)= 0.12845E+03
rms(prec ) = 0.12850E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2910
1.9202 1.3625 1.3625 1.1224 0.7438 0.7438 0.4618 0.4618 0.4460 0.4460
0.3413 0.3413 0.2455 0.2455 0.2524 0.1622 0.1859 0.1859 0.1978 0.1585
0.1585 0.1363 0.1363 0.1033 0.1033 0.0790 0.0790 0.0969 0.0969 0.0492
0.0552 0.0552 0.0585 0.0585 0.0349 0.0349 0.0210 0.0210 0.0108 0.0116
0.0116 0.0020 0.0030 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -519.28795901
-Hartree energ DENC = -10065.97832044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 625.52897305
PAW double counting = 44865392.10612813-44865262.35081059
entropy T*S EENTRO = 0.00689421
eigenvalues EBANDS = -167202.44065147
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -164516.77881303 eV
energy without entropy = -164516.78570724 energy(sigma->0) = -164516.78111110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 95) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.1467593E+06 (-0.2275302E+06)
number of electron 198.7828485 magnetization
augmentation part 13.0329096 magnetization
Broyden mixing:
rms(total) = 0.12395E+03 rms(broyden)= 0.12395E+03
rms(prec ) = 0.12400E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2679
1.5147 1.1591 0.9927 0.8096 0.8096 0.5380 0.5167 0.5167 0.3490 0.3490
0.3175 0.1567 0.2375 0.2375 0.1621 0.1621 0.1866 0.1866 0.1964 0.1487
0.1487 0.1002 0.1002 0.0632 0.0940 0.0940 0.1276 0.1095 0.0407 0.0407
0.0584 0.0532 0.0532 0.0328 0.0181 0.0105 0.0105 0.0059 0.0059 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -519.28795901
-Hartree energ DENC = -10077.97227207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 627.48351156
PAW double counting = 45128051.53145671-45127922.37100292
entropy T*S EENTRO = 0.02415607
eigenvalues EBANDS = -313951.12998739
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -311276.08516395 eV
energy without entropy = -311276.10932003 energy(sigma->0) = -311276.09321598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 96) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) :-0.4414670E+06 (-0.7424031E+06)
number of electron 198.6922986 magnetization
augmentation part 13.0345911 magnetization
Broyden mixing:
rms(total) = 0.12337E+03 rms(broyden)= 0.12337E+03
rms(prec ) = 0.12343E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2651
1.5153 1.1464 0.9928 0.8460 0.8460 0.5566 0.5055 0.5055 0.3471 0.3471
0.3247 0.1575 0.2260 0.2260 0.2011 0.2011 0.2023 0.1501 0.1501 0.1392
0.1392 0.1453 0.1070 0.1070 0.0712 0.0770 0.0770 0.1093 0.0786 0.0786
0.0591 0.0591 0.0407 0.0407 0.0362 0.0098 0.0098 0.0001 0.0113 0.0113
0.0132
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -519.28795901
-Hartree energ DENC = -10046.72806720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 620.04881524
PAW double counting = 44972428.04242905-44972298.53864229
entropy T*S EENTRO = 0.00430243
eigenvalues EBANDS = -755442.21325715
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -752743.03544584 eV
energy without entropy = -752743.03974828 energy(sigma->0) = -752743.03687999
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 97) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) :-0.5119452E+06 (-0.8809202E+06)
number of electron 197.9675312 magnetization
augmentation part 12.8922350 magnetization
Broyden mixing:
rms(total) = 0.91919E+02 rms(broyden)= 0.91919E+02
rms(prec ) = 0.92001E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2603
1.5291 1.1741 1.0007 0.8058 0.8058 0.5519 0.4965 0.4965 0.3658 0.3658
0.3456 0.1586 0.2299 0.2299 0.2028 0.2028 0.1588 0.1588 0.2077 0.1383
0.1383 0.1558 0.0963 0.0963 0.1113 0.1089 0.0822 0.0822 0.0712 0.0712
0.0565 0.0478 0.0478 0.0395 0.0213 0.0159 0.0196 0.0196 0.0098 0.0098
0.0018 0.0034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -519.28795901
-Hartree energ DENC = -10048.55132958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 619.73421551
PAW double counting = 44983362.58309992-44983233.11111523
entropy T*S EENTRO = 0.01903418
eigenvalues EBANDS = -1267385.25405566
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1264688.23117679 eV
energy without entropy = -1264688.25021097 energy(sigma->0) = -1264688.23752152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 98) ---------------------------------------
eigenvalue-minimisations : 2296
total energy-change (2. order) : 0.2948018E+05 (-0.1097306E+07)
number of electron 198.4247799 magnetization
augmentation part 13.4266031 magnetization
Broyden mixing:
rms(total) = 0.12970E+03 rms(broyden)= 0.12970E+03
rms(prec ) = 0.12978E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2582
1.5253 1.1879 1.0000 0.8246 0.8246 0.5577 0.4859 0.4859 0.3546 0.3546
0.3218 0.1559 0.2403 0.2403 0.2155 0.1947 0.1947 0.1484 0.1484 0.1381
0.1381 0.1006 0.1006 0.1240 0.1240 0.1544 0.0526 0.1098 0.1098 0.0950
0.0950 0.0448 0.0448 0.0525 0.0525 0.0405 0.0174 0.0057 0.0057 0.0129
0.0129 0.0113 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -519.28795901
-Hartree energ DENC = -10049.14792531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 618.46571231
PAW double counting = 44821732.44992550-44821603.25319681
entropy T*S EENTRO = 0.01998106
eigenvalues EBANDS = -1237902.93663851
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1235208.05316770 eV
energy without entropy = -1235208.07314876 energy(sigma->0) = -1235208.05982806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 99) ---------------------------------------
eigenvalue-minimisations : 2184
total energy-change (2. order) : 0.4130384E+06 (-0.7701117E+06)
number of electron 198.8114527 magnetization
augmentation part 13.2545189 magnetization
Broyden mixing:
rms(total) = 0.14797E+03 rms(broyden)= 0.14796E+03
rms(prec ) = 0.14804E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2544
1.5302 1.2236 1.0009 0.8080 0.8080 0.5611 0.4823 0.4823 0.3773 0.3773
0.3226 0.1553 0.2362 0.2362 0.2192 0.1967 0.1967 0.1531 0.1531 0.1440
0.1440 0.1594 0.1122 0.1122 0.0947 0.0947 0.1159 0.1091 0.0729 0.0729
0.0859 0.0859 0.0380 0.0380 0.0371 0.0371 0.0348 0.0201 0.0201 0.0111
0.0151 0.0151 0.0011 0.0011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -519.28795901
-Hartree energ DENC = -10051.94979921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 619.52257523
PAW double counting = 44926889.59337886-44926759.92908347
entropy T*S EENTRO = 0.00368424
eigenvalues EBANDS = -824863.22295991
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -822169.63323018 eV
energy without entropy = -822169.63691441 energy(sigma->0) = -822169.63445826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 100) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.1455832E+07 (-0.2187329E+07)
number of electron 199.3495156 magnetization
augmentation part 12.5846992 magnetization
Broyden mixing:
rms(total) = 0.17854E+03 rms(broyden)= 0.17854E+03
rms(prec ) = 0.17860E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2058
1.2191 0.7497 0.7125 0.7125 0.4791 0.4549 0.3965 0.3965 0.2618 0.2618
0.1426 0.1821 0.1821 0.1708 0.1708 0.1514 0.1514 0.1300 0.1300 0.1323
0.0922 0.0922 0.0975 0.0975 0.0806 0.0899 0.0899 0.0432 0.0590 0.0590
0.0460 0.0460 0.0407 0.0407 0.0141 0.0141 0.0079 0.0219 0.0000 0.0126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = -519.28795901
-Hartree energ DENC = -10047.99063549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 620.36750174
PAW double counting = 44937482.87316222-44937353.10828001
entropy T*S EENTRO = 0.02538004
eigenvalues EBANDS = -2280700.10991233
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2278001.59380976 eV
energy without entropy = -2278001.61918980 energy(sigma->0) = -2278001.60226977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 101) ---------------------------------------
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| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| Error EDDDAV: Call to ZHEGV failed. Returncode = 9 2 16 |
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| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
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