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 2024.09.03 00:35:49
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 = 2
MAGMOM = 34*0 0.107
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 0.32
NPAR = 4
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 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 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 = 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 H 15Jun2001 :
energy of atom 3 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 0.993 0.003 0.640- 14 1.65
2 0.686 0.769 0.796-
3 0.452 0.865 0.425- 24 1.40 11 1.92
4 0.653 0.600 0.964- 20 0.59 22 0.91 25 2.36
5 0.847 0.032 0.028- 7 0.51
6 0.692 0.664 0.506-
7 0.800 0.018 0.049- 5 0.51
8 0.342 0.388 0.755- 13 1.55
9 0.815 0.301 0.298- 15 2.47
10 0.166 0.562 0.089-
11 0.314 0.787 0.385- 24 1.17 3 1.92 28 2.44 16 2.58 17 2.63
12 0.228 0.038 0.329- 27 2.54
13 0.395 0.444 0.850- 8 1.55
14 0.162 0.997 0.734- 1 1.65
15 0.121 0.275 0.244- 9 2.47
16 0.329 0.656 0.404- 17 2.01 11 2.58
17 0.224 0.684 0.241- 16 2.01 11 2.63
18 0.028 0.688 0.822- 30 1.69
19 0.754 0.886 0.994-
20 0.658 0.605 0.910- 22 0.36 4 0.59
21 0.444 0.119 0.624- 31 1.55 27 2.30
22 0.634 0.611 0.884- 20 0.36 4 0.91
23 0.891 0.777 0.316-
24 0.401 0.823 0.326- 11 1.17 3 1.40
25 0.622 0.628 0.174- 4 2.36 29 2.59
26 0.172 0.802 0.069- 32 2.61
27 0.220 0.134 0.486- 21 2.30 12 2.54
28 0.163 0.776 0.582- 11 2.44
29 0.600 0.744 0.062- 33 2.09 25 2.59
30 0.236 0.705 0.863- 18 1.69
31 0.556 0.173 0.691- 21 1.55
32 0.378 0.906 0.039- 26 2.61
33 0.858 0.778 0.077- 29 2.09
34 0.117 0.142 0.685-
35 0.436 0.063 0.230-
-----------------------------------------------------------------------------
| |
| 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 = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 2.5659458966
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 19.6631000000, 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 .
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
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 overall 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 : 1632.9616
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 19.663100000 0.000000000 0.000000000 0.050856681 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 19.663100000 10.837260000 0.130495491 0.050856681 0.092274246
position of ions in fractional coordinates (direct lattice)
0.992809120 0.003044850 0.640442220
0.685812640 0.768719660 0.795861060
0.451539040 0.865349960 0.424560310
0.653457830 0.600260080 0.964019790
0.846911610 0.032258060 0.027653940
0.692092390 0.664404480 0.506023660
0.800454990 0.017875520 0.049291380
0.342141760 0.388387620 0.754813610
0.815376180 0.300880220 0.298354750
0.166244810 0.561908220 0.088942480
0.313679860 0.786646940 0.384511760
0.227611330 0.037747550 0.329437980
0.394793120 0.443664730 0.849538270
0.161515390 0.997452960 0.733984910
0.121019350 0.275174390 0.244365680
0.329254720 0.656211080 0.403604090
0.224088310 0.684266900 0.241005540
0.027611180 0.687736520 0.822033910
0.754061270 0.885908950 0.993989360
0.657666640 0.604587210 0.909894670
0.444294270 0.119348910 0.624027150
0.633728160 0.610867820 0.883772480
0.890986150 0.776947160 0.315695660
0.400843250 0.823473790 0.326056470
0.621932820 0.628367270 0.174144360
0.172042990 0.801664290 0.068724360
0.220327470 0.134089540 0.485952060
0.162867900 0.775815290 0.582035310
0.599988660 0.744471590 0.061615280
0.235732730 0.705263920 0.862714130
0.556225360 0.173173210 0.691385900
0.377682810 0.905969780 0.038964400
0.857621870 0.778262510 0.076511490
0.117113500 0.141878460 0.685453400
0.435570570 0.062703070 0.230029410
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 1 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.065247746 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.050856681 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000
Length of vectors
0.065247746 0.050856681 0.046137123
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.065248 0.000000 0.000000 1.000000
0.000000 0.000000 0.046137 1.000000
0.065248 0.000000 0.046137 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 88
number of dos NEDOS = 301 number of ions NIONS = 35
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 207360
max r-space proj IRMAX = 1449 max aug-charges IRDMAX= 4445
dimension x,y,z NGX = 40 NGY = 96 NGZ = 54
dimension x,y,z NGXF= 80 NGYF= 192 NGZF= 108
support grid NGXF= 80 NGYF= 192 NGZF= 108
ions per type = 32 1 2
NGX,Y,Z is equivalent to a cutoff of 8.68, 8.12, 8.28 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.23, 16.57 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 = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 12.50 32.07 17.67*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 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
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.134E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 16.00 1.00
Ionic Valenz
ZVAL = 4.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 136.0000 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 = 0.28E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 46.66 314.85
Fermi-wavevector in a.u.,A,eV,Ry = 0.714928 1.351019 6.954243 0.511122
Thomas-Fermi vector in A = 1.802956
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
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 20
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 : 1632.96
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 19.663100000 0.000000000 0.000000000 0.050856681 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 19.663100000 10.837260000 0.130495491 0.050856681 0.092274246
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.06524775 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.04613712 0.250
0.06524775 0.00000000 0.04613712 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.50000000 0.250
0.50000000 0.00000000 0.50000000 0.250
position of ions in fractional coordinates (direct lattice)
0.99280912 0.00304485 0.64044222
0.68581264 0.76871966 0.79586106
0.45153904 0.86534996 0.42456031
0.65345783 0.60026008 0.96401979
0.84691161 0.03225806 0.02765394
0.69209239 0.66440448 0.50602366
0.80045499 0.01787552 0.04929138
0.34214176 0.38838762 0.75481361
0.81537618 0.30088022 0.29835475
0.16624481 0.56190822 0.08894248
0.31367986 0.78664694 0.38451176
0.22761133 0.03774755 0.32943798
0.39479312 0.44366473 0.84953827
0.16151539 0.99745296 0.73398491
0.12101935 0.27517439 0.24436568
0.32925472 0.65621108 0.40360409
0.22408831 0.68426690 0.24100554
0.02761118 0.68773652 0.82203391
0.75406127 0.88590895 0.99398936
0.65766664 0.60458721 0.90989467
0.44429427 0.11934891 0.62402715
0.63372816 0.61086782 0.88377248
0.89098615 0.77694716 0.31569566
0.40084325 0.82347379 0.32605647
0.62193282 0.62836727 0.17414436
0.17204299 0.80166429 0.06872436
0.22032747 0.13408954 0.48595206
0.16286790 0.77581529 0.58203531
0.59998866 0.74447159 0.06161528
0.23573273 0.70526392 0.86271413
0.55622536 0.17317321 0.69138590
0.37768281 0.90596978 0.03896440
0.85762187 0.77826251 0.07651149
0.11711350 0.14187846 0.68545340
0.43557057 0.06270307 0.23002941
position of ions in cartesian coordinates (Angst):
7.60799557 0.05987119 6.94063885
5.25545084 15.11541155 8.62495323
3.46018882 17.01546280 4.60107047
5.00751270 11.80297398 10.44733311
6.48996836 0.63429346 0.29969294
5.30357319 13.06425173 5.48390997
6.13396663 0.35148814 0.53418350
2.62186652 7.63690461 8.18011134
6.24830920 5.91623785 3.23334800
1.27395060 11.04885752 0.96389278
2.40376014 15.46791745 4.16705392
1.74420838 0.74223385 3.57020504
3.02533916 8.72382395 9.20666711
1.23770859 19.61301730 7.95438531
0.92738338 5.41078155 2.64825441
2.52311184 12.90314409 4.37396246
1.71721113 13.45480848 2.61183970
0.21158723 13.52303197 8.90859521
5.77844692 17.41971627 10.77212113
5.03976523 11.88805877 9.86076511
3.40467142 2.34676955 6.76274447
4.85632226 12.01155503 9.57767215
6.82771597 15.27718970 3.42127595
3.07170191 16.19204748 3.53355874
4.76593339 12.35564847 1.88724771
1.31838264 15.76320510 0.74478376
1.68839144 2.63661603 5.26638882
1.24807300 15.25493363 6.30766798
4.59777310 14.63861932 0.66774081
1.80644348 13.86767499 9.34945733
4.26241056 3.40512215 7.49272876
2.89422114 17.81417438 0.42226733
6.57204215 15.30305356 0.82917491
0.89745246 2.78977035 7.42843671
3.33782083 1.23293674 2.49288852
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 29735
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 29568
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 29692
k-point 4 : 0.5000 0.0000 0.5000 plane waves: 29632
maximum and minimum number of plane-waves per node : 29735 29568
maximum number of plane-waves: 29735
maximum index in each direction:
IXMAX= 12 IYMAX= 32 IZMAX= 17
IXMIN= -12 IYMIN= -32 IZMIN= -18
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 140 to avoid them
WARNING: aliasing errors must be expected set NGZ to 72 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 186676. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3171. kBytes
fftplans : 15017. kBytes
grid : 53760. kBytes
one-center: 215. kBytes
wavefun : 84513. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 65 NGZ = 35
(NGX = 80 NGY =192 NGZ =108)
gives a total of 56875 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 136.0000000 magnetization 0.1070000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1359
Maximum index for augmentation-charges 1054 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.151
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 4x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) : 0.1670725E+04 (-0.3825473E+04)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1645.16799059
-Hartree energ DENC = -3847.94294575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -298.58531568
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.00395305
eigenvalues EBANDS = -169.17462145
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1670.72545107 eV
energy without entropy = 1670.72149802 energy(sigma->0) = 1670.72413338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) :-0.7107286E+03 (-0.6838653E+03)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1645.16799059
-Hartree energ DENC = -3847.94294575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -298.58531568
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.01835786
eigenvalues EBANDS = -879.88087529
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 959.99688631 eV
energy without entropy = 960.01524417 energy(sigma->0) = 960.00300560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.1893106E+03 (-0.1829823E+03)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1645.16799059
-Hartree energ DENC = -3847.94294575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -298.58531568
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.01530404
eigenvalues EBANDS = -1069.19452178
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 770.68629364 eV
energy without entropy = 770.70159769 energy(sigma->0) = 770.69139499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.4602381E+02 (-0.4450009E+02)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1645.16799059
-Hartree energ DENC = -3847.94294575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -298.58531568
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.03723046
eigenvalues EBANDS = -1115.19640623
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 724.66248277 eV
energy without entropy = 724.69971324 energy(sigma->0) = 724.67489293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.1363251E+02 (-0.1268105E+02)
number of electron 136.0000006 magnetization 0.0984817
augmentation part -8.7400592 magnetization 0.0227767
Broyden mixing:
rms(total) = 0.32177E+03 rms(broyden)= 0.32177E+03
rms(prec ) = 0.32180E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1645.16799059
-Hartree energ DENC = -3847.94294575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -298.58531568
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.01831202
eigenvalues EBANDS = -1128.84783355
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 711.02997390 eV
energy without entropy = 711.04828592 energy(sigma->0) = 711.03607790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) : 0.1355672E+03 (-0.5876022E+02)
number of electron 135.9999999 magnetization 0.0829240
augmentation part -7.5376206 magnetization 0.0952611
Broyden mixing:
rms(total) = 0.67107E+02 rms(broyden)= 0.67107E+02
rms(prec ) = 0.67151E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8616
0.8616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1645.16799059
-Hartree energ DENC = -4145.37470030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -287.96062882
PAW double counting = 12286980.27097341-12286426.25446666
entropy T*S EENTRO = 0.00176786
eigenvalues EBANDS = -699.34150821
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 846.59721556 eV
energy without entropy = 846.59544771 energy(sigma->0) = 846.59662628
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.5042431E+00 (-0.1636081E+02)
number of electron 136.0000001 magnetization 0.1121979
augmentation part -7.8930449 magnetization -0.1873155
Broyden mixing:
rms(total) = 0.53185E+02 rms(broyden)= 0.53185E+02
rms(prec ) = 0.53297E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9982
1.3648 0.6316
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1645.16799059
-Hartree energ DENC = -4064.44761883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -287.60663516
PAW double counting = 8560988.73484316 -8560434.42381763
entropy T*S EENTRO = -0.02685854
eigenvalues EBANDS = -780.38423260
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 847.10145869 eV
energy without entropy = 847.12831724 energy(sigma->0) = 847.11041154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.4702158E+02 (-0.2429500E+02)
number of electron 136.0000001 magnetization 0.1213582
augmentation part -7.4460725 magnetization 0.0347919
Broyden mixing:
rms(total) = 0.58928E+02 rms(broyden)= 0.58928E+02
rms(prec ) = 0.59140E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9642
1.5351 0.9494 0.4080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1645.16799059
-Hartree energ DENC = -4174.93721193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -285.48711397
PAW double counting = 11342738.52423946-11342185.36296290
entropy T*S EENTRO = -0.01607758
eigenvalues EBANDS = -717.89676770
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 800.07988366 eV
energy without entropy = 800.09596124 energy(sigma->0) = 800.08524285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) : 0.4769075E+02 (-0.1773104E+02)
number of electron 136.0000002 magnetization 0.1006489
augmentation part -7.5772051 magnetization 0.5738780
Broyden mixing:
rms(total) = 0.19144E+02 rms(broyden)= 0.19144E+02
rms(prec ) = 0.19360E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9096
1.8647 0.9142 0.4298 0.4298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1645.16799059
-Hartree energ DENC = -4083.77257353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.09774699
PAW double counting = 9475326.50357698 -9474772.88270915
entropy T*S EENTRO = -0.00280474
eigenvalues EBANDS = -763.23289019
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 847.77063067 eV
energy without entropy = 847.77343541 energy(sigma->0) = 847.77156558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.1141951E+02 (-0.8029991E+01)
number of electron 136.0000002 magnetization 0.0898829
augmentation part -7.8209403 magnetization -0.0424623
Broyden mixing:
rms(total) = 0.33428E+02 rms(broyden)= 0.33428E+02
rms(prec ) = 0.33452E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7726
1.9337 0.9491 0.4548 0.4548 0.0704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1645.16799059
-Hartree energ DENC = -4106.06837353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.13876311
PAW double counting = 9441876.30676994 -9441322.68618205
entropy T*S EENTRO = -0.06792179
eigenvalues EBANDS = -729.41116864
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 859.19013911 eV
energy without entropy = 859.25806090 energy(sigma->0) = 859.21277970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) : 0.2794849E+00 (-0.1169720E+01)
number of electron 136.0000002 magnetization 0.0974274
augmentation part -7.8769097 magnetization -0.0722259
Broyden mixing:
rms(total) = 0.35421E+02 rms(broyden)= 0.35421E+02
rms(prec ) = 0.35435E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6498
1.6516 1.0006 0.4377 0.4377 0.1857 0.1857
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1645.16799059
-Hartree energ DENC = -4107.58047492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.20935764
PAW double counting = 9322613.49223950 -9322059.74980294
entropy T*S EENTRO = -0.11205880
eigenvalues EBANDS = -727.62669951
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 859.46962397 eV
energy without entropy = 859.58168277 energy(sigma->0) = 859.50697691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) :-0.1454556E+01 (-0.3943366E+00)
number of electron 136.0000002 magnetization 0.0867811
augmentation part -7.8548303 magnetization 0.0227874
Broyden mixing:
rms(total) = 0.36038E+02 rms(broyden)= 0.36038E+02
rms(prec ) = 0.36059E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7429
1.4872 1.4872 0.4032 0.5790 0.4568 0.4568 0.3297
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1645.16799059
-Hartree energ DENC = -4108.96219522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.42114608
PAW double counting = 9269291.60627186 -9268737.82085256
entropy T*S EENTRO = -0.02564568
eigenvalues EBANDS = -727.61714215
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 858.01506846 eV
energy without entropy = 858.04071414 energy(sigma->0) = 858.02361702
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.2608369E+02 (-0.5820001E+01)
number of electron 136.0000000 magnetization 0.0709992
augmentation part -7.7631961 magnetization 0.0229360
Broyden mixing:
rms(total) = 0.39374E+02 rms(broyden)= 0.39374E+02
rms(prec ) = 0.39504E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7303
1.6242 1.5029 0.4670 0.5499 0.5499 0.5686 0.3263 0.2540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1645.16799059
-Hartree energ DENC = -4173.75662239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.45238806
PAW double counting = 8776899.05763898 -8776345.25096245
entropy T*S EENTRO = -0.00130352
eigenvalues EBANDS = -688.92076468
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 831.93137615 eV
energy without entropy = 831.93267968 energy(sigma->0) = 831.93181066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1951430E+01 (-0.4282471E+01)
number of electron 136.0000001 magnetization -0.1040346
augmentation part -7.8112011 magnetization 0.0904721
Broyden mixing:
rms(total) = 0.43541E+02 rms(broyden)= 0.43541E+02
rms(prec ) = 0.43637E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8400
2.5844 1.4247 0.5223 0.6713 0.6713 0.6755 0.3794 0.3156 0.3156
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1645.16799059
-Hartree energ DENC = -4178.70188264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -283.64007422
PAW double counting = 8704489.19189654 -8703935.29913167
entropy T*S EENTRO = -0.08568492
eigenvalues EBANDS = -686.74095475
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 829.97994663 eV
energy without entropy = 830.06563155 energy(sigma->0) = 830.00850827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.2561011E+02 (-0.6931398E+01)
number of electron 136.0000001 magnetization -0.2672521
augmentation part -7.6597052 magnetization 0.1556004
Broyden mixing:
rms(total) = 0.55472E+02 rms(broyden)= 0.55472E+02
rms(prec ) = 0.55569E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8644
2.5098 1.2489 1.2489 0.5428 1.0204 0.5120 0.5120 0.3578 0.3578 0.3337
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1645.16799059
-Hartree energ DENC = -4201.98544722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -280.76310743
PAW double counting = 8481354.30144066 -8480799.77394782
entropy T*S EENTRO = -0.05908210
eigenvalues EBANDS = -692.60579644
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 804.36983795 eV
energy without entropy = 804.42892004 energy(sigma->0) = 804.38953198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) : 0.1229239E+02 (-0.3701907E+01)
number of electron 136.0000001 magnetization -0.2395886
augmentation part -7.6349994 magnetization -0.6469786
Broyden mixing:
rms(total) = 0.62133E+02 rms(broyden)= 0.62133E+02
rms(prec ) = 0.62222E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7851
1.8844 1.8844 1.0421 1.0421 0.5365 0.5016 0.5016 0.3564 0.3564 0.3429
0.1875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1645.16799059
-Hartree energ DENC = -4189.12393038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -279.96325155
PAW double counting = 8503842.90059945 -8503287.67286569
entropy T*S EENTRO = -0.00407599
eigenvalues EBANDS = -694.73002374
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 816.66223038 eV
energy without entropy = 816.66630637 energy(sigma->0) = 816.66358905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.5333914E+00 (-0.6989005E+00)
number of electron 136.0000000 magnetization -0.2237920
augmentation part -7.6630234 magnetization 0.1075068
Broyden mixing:
rms(total) = 0.57695E+02 rms(broyden)= 0.57695E+02
rms(prec ) = 0.57797E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7372
1.8272 1.8272 1.0664 1.0664 0.5439 0.5028 0.5028 0.3429 0.3549 0.3549
0.2283 0.2283
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1645.16799059
-Hartree energ DENC = -4182.09015866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -280.67074936
PAW double counting = 8351689.15163731 -8351134.07972142
entropy T*S EENTRO = 0.02118303
eigenvalues EBANDS = -701.45913025
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 816.12883894 eV
energy without entropy = 816.10765591 energy(sigma->0) = 816.12177793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.1566055E+01 (-0.1508704E+00)
number of electron 136.0000000 magnetization -0.1860404
augmentation part -7.6690098 magnetization -0.2259284
Broyden mixing:
rms(total) = 0.60115E+02 rms(broyden)= 0.60115E+02
rms(prec ) = 0.60218E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7078
1.7785 1.7785 1.0822 1.0822 0.5478 0.5032 0.5032 0.3550 0.3550 0.3434
0.3841 0.3841 0.1043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1645.16799059
-Hartree energ DENC = -4182.41194332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -280.50738045
PAW double counting = 8418205.10614432 -8417649.95737630
entropy T*S EENTRO = 0.02049515
eigenvalues EBANDS = -702.94293372
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 814.56278397 eV
energy without entropy = 814.54228882 energy(sigma->0) = 814.55595225
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.2118446E+01 (-0.6171458E-01)
number of electron 136.0000000 magnetization -0.1577893
augmentation part -7.6768796 magnetization -0.2572352
Broyden mixing:
rms(total) = 0.61041E+02 rms(broyden)= 0.61041E+02
rms(prec ) = 0.61147E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6833
1.7154 1.7154 1.1169 1.1169 0.5500 0.4808 0.4808 0.5033 0.5033 0.3548
0.3548 0.3432 0.1650 0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1645.16799059
-Hartree energ DENC = -4184.12560066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -280.35241223
PAW double counting = 8506588.89161835 -8506033.68627635
entropy T*S EENTRO = 0.02996057
eigenvalues EBANDS = -703.56873045
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 812.44433751 eV
energy without entropy = 812.41437694 energy(sigma->0) = 812.43435065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.2510858E+00 (-0.2709231E-01)
number of electron 136.0000000 magnetization -0.3646333
augmentation part -7.6826995 magnetization -0.7694070
Broyden mixing:
rms(total) = 0.60609E+02 rms(broyden)= 0.60609E+02
rms(prec ) = 0.60714E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7304
1.8229 1.8229 0.8598 1.0719 1.0719 0.5605 0.5849 0.5849 0.5068 0.5068
0.3564 0.3564 0.3418 0.2540 0.2540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1645.16799059
-Hartree energ DENC = -4182.47951836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -280.35873168
PAW double counting = 8568379.74227869 -8567824.54247384
entropy T*S EENTRO = 0.03146612
eigenvalues EBANDS = -704.95337592
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 812.69542330 eV
energy without entropy = 812.66395718 energy(sigma->0) = 812.68493459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.1476245E+01 (-0.2111073E+00)
number of electron 136.0000001 magnetization -0.0932535
augmentation part -7.6900758 magnetization 0.2697628
Broyden mixing:
rms(total) = 0.59770E+02 rms(broyden)= 0.59770E+02
rms(prec ) = 0.59875E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7310
1.8430 1.8430 0.8446 0.8446 0.5550 1.0629 1.0629 0.5111 0.5111 0.5062
0.5062 0.3587 0.3587 0.3404 0.2737 0.2737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1645.16799059
-Hartree energ DENC = -4180.29356537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -280.06657508
PAW double counting = 8389016.42214339 -8388461.17495212
entropy T*S EENTRO = 0.00129652
eigenvalues EBANDS = -708.92494746
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 811.21917817 eV
energy without entropy = 811.21788164 energy(sigma->0) = 811.21874599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) : 0.9820305E+00 (-0.6976931E+00)
number of electron 136.0000000 magnetization -0.0480028
augmentation part -7.7049792 magnetization -0.1954099
Broyden mixing:
rms(total) = 0.64162E+02 rms(broyden)= 0.64162E+02
rms(prec ) = 0.64254E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7960
2.3829 1.3188 1.3188 1.3460 1.3460 0.5561 0.9166 0.6538 0.6538 0.5010
0.5010 0.3699 0.3699 0.3488 0.3488 0.3451 0.2554
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1645.16799059
-Hartree energ DENC = -4176.77239422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -279.75994542
PAW double counting = 8627130.42754545 -8626574.99892720
entropy T*S EENTRO = -0.02351266
eigenvalues EBANDS = -711.92733558
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 812.20120866 eV
energy without entropy = 812.22472132 energy(sigma->0) = 812.20904621
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) :-0.1333828E+01 (-0.7051539E-01)
number of electron 136.0000000 magnetization 0.0959300
augmentation part -7.7047991 magnetization -0.4399853
Broyden mixing:
rms(total) = 0.65396E+02 rms(broyden)= 0.65396E+02
rms(prec ) = 0.65491E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7925
2.4087 1.5594 1.5594 1.3057 1.3057 0.5562 0.9534 0.6734 0.6734 0.4977
0.4977 0.3776 0.3776 0.3516 0.3516 0.3436 0.2360 0.2360
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1645.16799059
-Hartree energ DENC = -4179.97030252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -279.45779045
PAW double counting = 8692974.55046992 -8692419.06463190
entropy T*S EENTRO = 0.02144975
eigenvalues EBANDS = -710.46759194
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 810.86738115 eV
energy without entropy = 810.84593141 energy(sigma->0) = 810.86023124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) :-0.1765505E+01 (-0.6078371E+00)
number of electron 136.0000001 magnetization 0.0578904
augmentation part -7.7410375 magnetization 0.6377849
Broyden mixing:
rms(total) = 0.68777E+02 rms(broyden)= 0.68777E+02
rms(prec ) = 0.68871E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7635
2.4397 1.6147 1.6147 1.3020 1.3020 0.5562 0.9413 0.6747 0.6747 0.4982
0.4982 0.3687 0.3687 0.3469 0.3469 0.3438 0.2363 0.1894 0.1894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1645.16799059
-Hartree energ DENC = -4174.30548285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -278.94296903
PAW double counting = 8707528.20770077 -8706972.68874775
entropy T*S EENTRO = -0.03865814
eigenvalues EBANDS = -718.38574488
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 809.10187641 eV
energy without entropy = 809.14053455 energy(sigma->0) = 809.11476246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) :-0.1686864E+01 (-0.2939721E+00)
number of electron 136.0000001 magnetization -0.1430704
augmentation part -7.7393458 magnetization -0.6032535
Broyden mixing:
rms(total) = 0.67226E+02 rms(broyden)= 0.67226E+02
rms(prec ) = 0.67328E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8201
2.4421 1.9730 1.9730 1.2436 1.2436 0.5563 0.7957 0.7957 0.9449 0.5439
0.5439 0.5080 0.5080 0.3660 0.3660 0.3645 0.3645 0.3440 0.2624 0.2624
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1645.16799059
-Hartree energ DENC = -4172.35180631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -279.14659428
PAW double counting = 8662611.01851482 -8662055.52902660
entropy T*S EENTRO = -0.00972951
eigenvalues EBANDS = -721.82212356
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 807.41501284 eV
energy without entropy = 807.42474236 energy(sigma->0) = 807.41825602
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) :-0.5704922E+00 (-0.6732848E+00)
number of electron 136.0000000 magnetization 0.4167617
augmentation part -7.7392933 magnetization 1.5018460
Broyden mixing:
rms(total) = 0.75328E+02 rms(broyden)= 0.75328E+02
rms(prec ) = 0.75417E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8412
2.2281 2.5200 1.4805 1.4805 1.2248 1.2248 0.5563 1.0313 0.7930 0.7930
0.4837 0.4837 0.5168 0.5168 0.3634 0.3634 0.3664 0.3664 0.3499 0.2775
0.2449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1645.16799059
-Hartree energ DENC = -4181.40184691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -277.75835736
PAW double counting = 9013109.08011352 -9012553.36093175
entropy T*S EENTRO = -0.01461318
eigenvalues EBANDS = -714.95562197
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 806.84452065 eV
energy without entropy = 806.85913383 energy(sigma->0) = 806.84939171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1512
total energy-change (2. order) : 0.1802135E+02 (-0.3924170E+01)
number of electron 136.0000000 magnetization 0.3549323
augmentation part -7.7231379 magnetization -0.8836493
Broyden mixing:
rms(total) = 0.45883E+02 rms(broyden)= 0.45883E+02
rms(prec ) = 0.45988E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8405
2.8612 2.5051 1.4728 1.4728 1.2118 1.2118 0.5563 1.0406 0.8239 0.8239
0.4948 0.4948 0.5148 0.5148 0.3640 0.3640 0.3712 0.3712 0.3486 0.2761
0.2475 0.1484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1645.16799059
-Hartree energ DENC = -4171.86858993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -278.19549578
PAW double counting = 8184676.14821940 -8184121.38384240
entropy T*S EENTRO = -0.00663294
eigenvalues EBANDS = -705.08357098
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 824.86586566 eV
energy without entropy = 824.87249860 energy(sigma->0) = 824.86807664
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.5227308E+01 (-0.1751465E+01)
number of electron 136.0000000 magnetization -0.2187457
augmentation part -7.7600197 magnetization -1.2519622
Broyden mixing:
rms(total) = 0.36488E+02 rms(broyden)= 0.36488E+02
rms(prec ) = 0.36596E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8597
4.0703 2.2240 1.3789 1.3789 1.3235 1.1803 1.1803 0.5563 0.8443 0.8443
0.5077 0.5077 0.5163 0.4791 0.3640 0.3640 0.3930 0.3930 0.3380 0.2723
0.2723 0.2276 0.1567
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1645.16799059
-Hartree energ DENC = -4174.49474892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -278.10518677
PAW double counting = 8103786.02983502 -8103231.67712938
entropy T*S EENTRO = 0.00734202
eigenvalues EBANDS = -696.92271681
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 830.09317345 eV
energy without entropy = 830.08583143 energy(sigma->0) = 830.09072611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) : 0.1120383E+01 (-0.2152091E+01)
number of electron 136.0000000 magnetization -0.6918432
augmentation part -7.7391439 magnetization -0.7994527
Broyden mixing:
rms(total) = 0.28452E+02 rms(broyden)= 0.28452E+02
rms(prec ) = 0.28594E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8584
4.5239 1.8551 1.8551 1.3578 1.3578 0.5563 1.0885 1.0885 0.7969 0.7969
0.5269 0.5269 0.5136 0.4319 0.4319 0.4482 0.3635 0.3635 0.2851 0.2851
0.3386 0.2843 0.2843 0.2405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1645.16799059
-Hartree energ DENC = -4183.54594786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -279.48869136
PAW double counting = 8055230.91747904 -8054677.09500025
entropy T*S EENTRO = 0.00682511
eigenvalues EBANDS = -684.83688648
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 831.21355648 eV
energy without entropy = 831.20673137 energy(sigma->0) = 831.21128145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.2681841E+01 (-0.1057787E+01)
number of electron 136.0000002 magnetization -0.6678564
augmentation part -7.7309530 magnetization -0.3817691
Broyden mixing:
rms(total) = 0.29183E+02 rms(broyden)= 0.29183E+02
rms(prec ) = 0.29317E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8336
4.6281 1.8821 1.8821 1.3725 1.3725 0.5563 1.0702 1.0702 0.7926 0.7926
0.5213 0.5213 0.5156 0.4304 0.4304 0.4446 0.3633 0.3633 0.2903 0.2903
0.3368 0.2869 0.2869 0.2410 0.0986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1645.16799059
-Hartree energ DENC = -4196.65088706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -279.09916059
PAW double counting = 8112666.19617429 -8112112.94589563
entropy T*S EENTRO = 0.04709943
eigenvalues EBANDS = -668.90771122
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 833.89539750 eV
energy without entropy = 833.84829807 energy(sigma->0) = 833.87969769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.3395903E+00 (-0.2163352E+00)
number of electron 136.0000002 magnetization -0.5050935
augmentation part -7.7478372 magnetization -0.1352370
Broyden mixing:
rms(total) = 0.28069E+02 rms(broyden)= 0.28069E+02
rms(prec ) = 0.28208E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8295
4.8300 1.9878 1.9878 1.4168 1.4168 0.5563 0.9967 0.9967 0.8241 0.8241
0.5390 0.5390 0.5322 0.4788 0.4788 0.3621 0.3621 0.3997 0.3322 0.3322
0.2865 0.2417 0.2276 0.2276 0.1952 0.1952
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1645.16799059
-Hartree energ DENC = -4197.06810993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -279.13838600
PAW double counting = 8122995.71615649 -8122442.50419626
entropy T*S EENTRO = 0.05165879
eigenvalues EBANDS = -668.75709422
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 833.55580716 eV
energy without entropy = 833.50414837 energy(sigma->0) = 833.53858756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.9876073E+00 (-0.1066273E+00)
number of electron 136.0000002 magnetization -0.1763528
augmentation part -7.7447100 magnetization -0.3129551
Broyden mixing:
rms(total) = 0.28955E+02 rms(broyden)= 0.28955E+02
rms(prec ) = 0.29092E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8417
5.2833 2.0001 2.0001 1.4366 1.4366 0.5563 1.0089 1.0089 0.8666 0.8666
0.5488 0.5488 0.3012 0.3012 0.5485 0.4590 0.4590 0.4207 0.3609 0.3609
0.3487 0.2695 0.2695 0.2798 0.2798 0.2658 0.2412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1645.16799059
-Hartree energ DENC = -4197.61223348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -279.27837229
PAW double counting = 8207079.08109127 -8206525.92486591
entropy T*S EENTRO = 0.00120549
eigenvalues EBANDS = -668.95440348
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 832.56819990 eV
energy without entropy = 832.56699441 energy(sigma->0) = 832.56779807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1712
total energy-change (2. order) :-0.1634292E+01 (-0.1138047E+01)
number of electron 136.0000003 magnetization -0.2713663
augmentation part -7.8306695 magnetization -0.8805516
Broyden mixing:
rms(total) = 0.32998E+02 rms(broyden)= 0.32998E+02
rms(prec ) = 0.33114E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8564
5.7909 2.0766 2.0766 1.4392 1.4392 0.5563 0.8835 0.8835 0.9357 0.9357
0.3764 0.3764 0.5759 0.5759 0.4241 0.4241 0.5169 0.4633 0.4633 0.3626
0.3626 0.3682 0.3562 0.3562 0.2831 0.2418 0.2180 0.2180
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1645.16799059
-Hartree energ DENC = -4203.54219023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -278.54315908
PAW double counting = 8594491.90979456 -8593938.96789327
entropy T*S EENTRO = -0.02966851
eigenvalues EBANDS = -665.14875398
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 830.93390779 eV
energy without entropy = 830.96357630 energy(sigma->0) = 830.94379729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.6277598E+01 (-0.2944034E+01)
number of electron 136.0000003 magnetization 0.3367698
augmentation part -7.7824163 magnetization -0.7563948
Broyden mixing:
rms(total) = 0.38195E+02 rms(broyden)= 0.38195E+02
rms(prec ) = 0.38342E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8647
6.3235 2.1694 2.1694 1.4812 1.4812 0.5563 0.8488 0.8488 0.9031 0.9031
0.6051 0.6051 0.4166 0.4166 0.4662 0.4662 0.5253 0.4766 0.4766 0.3622
0.3622 0.3668 0.3518 0.3518 0.2807 0.2407 0.2128 0.2128 0.1958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1645.16799059
-Hartree energ DENC = -4204.11887597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -278.08142041
PAW double counting = 8857123.87348657 -8856571.23071995
entropy T*S EENTRO = 0.00819643
eigenvalues EBANDS = -671.05013508
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 824.65630988 eV
energy without entropy = 824.64811345 energy(sigma->0) = 824.65357774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) : 0.1385363E+01 (-0.1529578E+01)
number of electron 136.0000002 magnetization 0.3458171
augmentation part -7.8172318 magnetization -0.5113147
Broyden mixing:
rms(total) = 0.51654E+02 rms(broyden)= 0.51654E+02
rms(prec ) = 0.51765E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8401
6.3766 2.1734 2.1734 1.4839 1.4839 0.5563 0.8474 0.8474 0.9005 0.9005
0.5959 0.5959 0.4248 0.4248 0.4663 0.4663 0.5267 0.4777 0.4777 0.3622
0.3622 0.3654 0.3525 0.3525 0.2813 0.2411 0.2092 0.2092 0.1337 0.1337
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1645.16799059
-Hartree energ DENC = -4208.53180047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.06196781
PAW double counting = 9516407.23113879 -9515854.98692553
entropy T*S EENTRO = 0.02486747
eigenvalues EBANDS = -667.88941783
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 826.04167291 eV
energy without entropy = 826.01680544 energy(sigma->0) = 826.03338375
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 2288
total energy-change (2. order) :-0.3406230E+00 (-0.1193793E+00)
number of electron 136.0000002 magnetization 0.3429445
augmentation part -7.8245568 magnetization -0.5351985
Broyden mixing:
rms(total) = 0.51857E+02 rms(broyden)= 0.51857E+02
rms(prec ) = 0.51968E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8127
6.3883 2.1734 2.1734 1.4820 1.4820 0.5563 0.8482 0.8482 0.9016 0.9016
0.5919 0.5919 0.4242 0.4242 0.4681 0.4681 0.5261 0.4770 0.4770 0.3622
0.3622 0.3654 0.3530 0.3530 0.2812 0.2411 0.2090 0.2090 0.0276 0.0936
0.1322
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1645.16799059
-Hartree energ DENC = -4208.90936000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.01636676
PAW double counting = 9524437.32331568 -9523885.08162026
entropy T*S EENTRO = 0.02612929
eigenvalues EBANDS = -667.89682630
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 825.70104993 eV
energy without entropy = 825.67492064 energy(sigma->0) = 825.69234016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) : 0.4937838E+00 (-0.1721677E-01)
number of electron 136.0000002 magnetization 0.3868083
augmentation part -7.8233385 magnetization -0.5685180
Broyden mixing:
rms(total) = 0.53073E+02 rms(broyden)= 0.53073E+02
rms(prec ) = 0.53180E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7950
6.3845 2.1763 2.1763 1.4680 1.4680 0.5563 0.8536 0.8536 0.9005 0.9005
0.5891 0.5891 0.4174 0.4174 0.4661 0.4661 0.5231 0.4777 0.4777 0.3622
0.3622 0.3660 0.3520 0.3520 0.2814 0.1190 0.1190 0.2410 0.2136 0.2136
0.1483 0.1483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1645.16799059
-Hartree energ DENC = -4208.62137820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.97650007
PAW double counting = 9535348.68518233 -9534796.45554330
entropy T*S EENTRO = 0.02596226
eigenvalues EBANDS = -667.71866761
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 826.19483370 eV
energy without entropy = 826.16887144 energy(sigma->0) = 826.18617961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.7889200E-01 (-0.6671536E-02)
number of electron 136.0000002 magnetization 0.8786751
augmentation part -7.8238256 magnetization -0.0903397
Broyden mixing:
rms(total) = 0.52894E+02 rms(broyden)= 0.52894E+02
rms(prec ) = 0.53001E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7898
6.0744 2.1954 2.1954 1.5707 1.5707 0.5563 0.8532 0.8532 0.8664 0.8664
0.4549 0.4549 0.5040 0.5040 0.5237 0.5237 0.4872 0.4872 0.4964 0.3775
0.3775 0.3619 0.3619 0.3613 0.3528 0.3528 0.1567 0.2822 0.2415 0.2271
0.2271 0.1727 0.1727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1645.16799059
-Hartree energ DENC = -4208.69350957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.93778379
PAW double counting = 9557883.12736615 -9557330.90550127
entropy T*S EENTRO = 0.02397601
eigenvalues EBANDS = -667.59660011
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 826.27372570 eV
energy without entropy = 826.24974969 energy(sigma->0) = 826.26573370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) : 0.4133216E+01 (-0.6608418E+00)
number of electron 136.0000002 magnetization 1.8143059
augmentation part -7.8130775 magnetization 0.4946893
Broyden mixing:
rms(total) = 0.46446E+02 rms(broyden)= 0.46446E+02
rms(prec ) = 0.46560E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7938
5.7448 2.1298 2.1298 1.6491 1.6491 0.9340 0.9340 0.9642 0.5563 0.7537
0.7537 0.7692 0.4642 0.4642 0.5724 0.5724 0.4625 0.4625 0.4985 0.4985
0.1707 0.4776 0.3623 0.3623 0.3694 0.3495 0.3495 0.2794 0.2365 0.2365
0.2346 0.2346 0.1809 0.1809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1645.16799059
-Hartree energ DENC = -4205.62209377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.30488388
PAW double counting = 9547348.35341168 -9546796.01122344
entropy T*S EENTRO = 0.01140515
eigenvalues EBANDS = -666.27545190
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 830.40694213 eV
energy without entropy = 830.39553698 energy(sigma->0) = 830.40314041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.2109744E+02 (-0.4905649E+01)
number of electron 136.0000001 magnetization 1.7976962
augmentation part -7.8090731 magnetization -0.2349085
Broyden mixing:
rms(total) = 0.42713E+02 rms(broyden)= 0.42713E+02
rms(prec ) = 0.42806E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7771
5.4665 2.0618 2.0618 1.6941 1.6941 0.8530 0.8530 0.9519 0.9519 0.5563
0.8539 0.8539 0.4598 0.4598 0.5565 0.5565 0.5022 0.5022 0.4962 0.4962
0.1725 0.4458 0.3622 0.3622 0.3683 0.3501 0.3501 0.2818 0.2708 0.2708
0.2416 0.2413 0.2413 0.1784 0.1784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1645.16799059
-Hartree energ DENC = -4197.88515231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -269.95428030
PAW double counting = 9891396.67772294 -9890844.24778763
entropy T*S EENTRO = -0.00802382
eigenvalues EBANDS = -658.33387895
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 851.50437822 eV
energy without entropy = 851.51240204 energy(sigma->0) = 851.50705283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.2265029E+01 (-0.4746904E+00)
number of electron 136.0000001 magnetization 1.7633394
augmentation part -7.8186893 magnetization 0.1266102
Broyden mixing:
rms(total) = 0.39632E+02 rms(broyden)= 0.39632E+02
rms(prec ) = 0.39723E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7701
5.5531 2.0674 2.0674 1.6832 1.6832 0.9075 0.9075 0.9488 0.9488 0.5563
0.8515 0.8515 0.4576 0.4576 0.5398 0.5398 0.5201 0.5201 0.1729 0.4936
0.4936 0.4546 0.3283 0.3283 0.3623 0.3623 0.3714 0.3487 0.3487 0.2372
0.2372 0.2789 0.2419 0.2419 0.1804 0.1804
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1645.16799059
-Hartree energ DENC = -4192.13385453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -269.27623913
PAW double counting = 9800474.45882462 -9799921.91541713
entropy T*S EENTRO = 0.00007445
eigenvalues EBANDS = -662.61975910
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 853.76940747 eV
energy without entropy = 853.76933302 energy(sigma->0) = 853.76938265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) : 0.3489328E+00 (-0.1243414E+00)
number of electron 136.0000001 magnetization 1.6115335
augmentation part -7.8164484 magnetization -0.0145354
Broyden mixing:
rms(total) = 0.42317E+02 rms(broyden)= 0.42317E+02
rms(prec ) = 0.42402E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7764
5.6004 2.1173 2.1173 1.6583 1.6583 1.0676 1.0676 0.5563 0.9297 0.9297
0.8644 0.8644 0.4552 0.4552 0.5599 0.5599 0.5367 0.5367 0.1731 0.4976
0.4976 0.4311 0.4311 0.4289 0.3622 0.3622 0.3682 0.3521 0.3521 0.2831
0.2851 0.2851 0.2423 0.2409 0.2409 0.1793 0.1793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1645.16799059
-Hartree energ DENC = -4191.96414868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -268.54125187
PAW double counting = 9890070.12187621 -9889517.63426589
entropy T*S EENTRO = -0.00520946
eigenvalues EBANDS = -663.11443838
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 854.11834022 eV
energy without entropy = 854.12354968 energy(sigma->0) = 854.12007671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) :-0.8912585E+00 (-0.2366415E+00)
number of electron 136.0000001 magnetization 1.5682611
augmentation part -7.8282926 magnetization 0.4442386
Broyden mixing:
rms(total) = 0.42646E+02 rms(broyden)= 0.42646E+02
rms(prec ) = 0.42723E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7633
5.5574 2.1073 2.1073 1.6704 1.6704 1.1007 1.1007 0.5563 0.9243 0.9243
0.8671 0.8671 0.4547 0.4547 0.5326 0.5326 0.5308 0.5308 0.4591 0.4591
0.4948 0.4948 0.1731 0.4352 0.3623 0.3623 0.3755 0.3499 0.3499 0.2902
0.2902 0.2771 0.2584 0.2451 0.2389 0.2389 0.1798 0.1798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1645.16799059
-Hartree energ DENC = -4192.37937666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -268.13339751
PAW double counting = 9896999.93468603 -9896447.40059211
entropy T*S EENTRO = -0.02711587
eigenvalues EBANDS = -664.02290046
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 853.22708172 eV
energy without entropy = 853.25419759 energy(sigma->0) = 853.23612034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.1067630E+01 (-0.2268444E+00)
number of electron 136.0000001 magnetization 1.5713265
augmentation part -7.8290741 magnetization 0.8589299
Broyden mixing:
rms(total) = 0.40592E+02 rms(broyden)= 0.40592E+02
rms(prec ) = 0.40669E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7585
5.5280 2.1158 2.1158 1.6683 1.6683 1.1183 1.1183 0.5563 0.9305 0.9305
0.8764 0.8764 0.4543 0.4543 0.4978 0.4978 0.5405 0.5405 0.5112 0.5112
0.1731 0.4934 0.4934 0.3639 0.3639 0.3623 0.3623 0.4126 0.3724 0.3543
0.3543 0.2995 0.2995 0.2844 0.2426 0.2400 0.2400 0.1795 0.1795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1645.16799059
-Hartree energ DENC = -4191.65387589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -267.21182875
PAW double counting = 9939974.10329991 -9939421.54673454
entropy T*S EENTRO = -0.01494044
eigenvalues EBANDS = -664.63698719
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 854.29471139 eV
energy without entropy = 854.30965183 energy(sigma->0) = 854.29969153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.2735081E+01 (-0.1273421E+00)
number of electron 136.0000001 magnetization 1.7084420
augmentation part -7.8321992 magnetization 1.2602265
Broyden mixing:
rms(total) = 0.38869E+02 rms(broyden)= 0.38869E+02
rms(prec ) = 0.38946E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7577
5.4832 2.1225 2.1225 1.6526 1.6526 1.0257 1.0257 0.9501 0.9501 1.0155
0.5563 0.6703 0.6703 0.7744 0.4544 0.4544 0.5934 0.5934 0.4929 0.4929
0.1731 0.4909 0.4909 0.3993 0.3993 0.4006 0.4006 0.3640 0.3640 0.3574
0.3574 0.3490 0.3490 0.2887 0.2887 0.2429 0.2398 0.2398 0.1796 0.1796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1645.16799059
-Hartree energ DENC = -4191.80796796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.39073725
PAW double counting = 9932720.92190861 -9932168.33364827
entropy T*S EENTRO = -0.01316173
eigenvalues EBANDS = -663.60237956
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 857.02979213 eV
energy without entropy = 857.04295386 energy(sigma->0) = 857.03417937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) : 0.3639567E+01 (-0.2755839E+00)
number of electron 136.0000000 magnetization 1.7154843
augmentation part -7.8399026 magnetization 0.7801522
Broyden mixing:
rms(total) = 0.36488E+02 rms(broyden)= 0.36488E+02
rms(prec ) = 0.36562E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7395
5.4835 2.1221 2.1221 1.6528 1.6528 1.0278 1.0278 0.9504 0.9504 1.0156
0.5563 0.6690 0.6690 0.7745 0.4544 0.4544 0.5936 0.5936 0.4928 0.4928
0.1731 0.4908 0.4908 0.3992 0.3992 0.4008 0.4008 0.3642 0.3642 0.3579
0.3579 0.3490 0.3490 0.2889 0.2889 0.2429 0.2398 0.2398 0.0090 0.1796
0.1796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1645.16799059
-Hartree energ DENC = -4193.79790440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -263.23057711
PAW double counting = 9909716.33479661 -9909163.69809908
entropy T*S EENTRO = -0.00356041
eigenvalues EBANDS = -660.19107478
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 860.66935913 eV
energy without entropy = 860.67291954 energy(sigma->0) = 860.67054593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.1402467E+00 (-0.3459435E-01)
number of electron 136.0000000 magnetization 1.7000551
augmentation part -7.8350134 magnetization 1.1268614
Broyden mixing:
rms(total) = 0.37220E+02 rms(broyden)= 0.37220E+02
rms(prec ) = 0.37296E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7279
5.4842 2.1221 2.1221 1.6531 1.6531 1.0267 1.0267 0.9505 0.9505 1.0129
0.5563 0.6742 0.6742 0.7752 0.4544 0.4544 0.5944 0.5944 0.4930 0.4930
0.4909 0.4909 0.1731 0.1281 0.4002 0.4002 0.4003 0.4003 0.3638 0.3638
0.3559 0.3559 0.3490 0.3490 0.2873 0.2873 0.2398 0.2398 0.2429 0.1286
0.1796 0.1796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1645.16799059
-Hartree energ DENC = -4192.89563027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -263.13815262
PAW double counting = 9938786.65632349 -9938234.02625893
entropy T*S EENTRO = -0.01463982
eigenvalues EBANDS = -661.02781427
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 860.80960587 eV
energy without entropy = 860.82424570 energy(sigma->0) = 860.81448582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.3561443E+00 (-0.3495006E-01)
number of electron 136.0000000 magnetization 1.8128779
augmentation part -7.8325238 magnetization 1.6771463
Broyden mixing:
rms(total) = 0.37283E+02 rms(broyden)= 0.37283E+02
rms(prec ) = 0.37359E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7700
5.6432 2.0025 2.0025 1.7439 1.7439 1.2515 1.2515 1.0095 1.0095 0.5563
0.6424 0.6424 0.7293 0.7293 0.8779 0.8779 0.4549 0.4549 0.6147 0.6147
0.1731 0.5072 0.5072 0.4746 0.4746 0.4870 0.4870 0.4143 0.4143 0.3625
0.3625 0.4180 0.4180 0.3882 0.3451 0.3451 0.3041 0.2918 0.2428 0.2398
0.2398 0.1796 0.1796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1645.16799059
-Hartree energ DENC = -4191.50127732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -263.81931180
PAW double counting = 9930000.92990775 -9929448.29122769
entropy T*S EENTRO = -0.00649936
eigenvalues EBANDS = -662.11390826
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 860.45346161 eV
energy without entropy = 860.45996097 energy(sigma->0) = 860.45562807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) : 0.8671404E+00 (-0.1965386E+01)
number of electron 136.0000000 magnetization 1.8168638
augmentation part -7.8387315 magnetization 0.4374337
Broyden mixing:
rms(total) = 0.42866E+02 rms(broyden)= 0.42866E+02
rms(prec ) = 0.42929E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7568
5.6142 2.0270 2.0270 1.6832 1.6832 1.1246 1.1246 0.9807 0.9807 0.7207
0.7207 0.5563 0.7065 0.7065 0.8764 0.8764 0.4548 0.4548 0.4777 0.6062
0.6062 0.1731 0.4770 0.4770 0.5109 0.5109 0.4086 0.4086 0.4961 0.4961
0.3625 0.3625 0.4254 0.4254 0.3875 0.3454 0.3454 0.3029 0.2922 0.2428
0.2398 0.2398 0.1796 0.1796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1645.16799059
-Hartree energ DENC = -4193.98684637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -263.11379500
PAW double counting = 10184368.16366171-10183815.73369805
entropy T*S EENTRO = 0.00749281
eigenvalues EBANDS = -659.27199134
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 861.32060206 eV
energy without entropy = 861.31310924 energy(sigma->0) = 861.31810445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.3646213E-01 (-0.5306893E-01)
number of electron 136.0000001 magnetization -0.1866190
augmentation part -7.8358200 magnetization -1.5677112
Broyden mixing:
rms(total) = 0.42119E+02 rms(broyden)= 0.42119E+02
rms(prec ) = 0.42183E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6149
2.2159 1.5404 1.5404 1.6344 1.0808 1.0808 0.8536 0.8536 0.5731 0.5731
0.7343 0.7343 0.3310 0.3310 0.4369 0.4369 0.8143 0.8143 0.1666 0.5985
0.5985 0.4611 0.4611 0.4732 0.4732 0.5149 0.5149 0.3872 0.3872 0.2586
0.2586 0.1163 0.1163 0.4140 0.4140 0.3567 0.3134 0.2394 0.2462 0.2462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1645.16799059
-Hartree energ DENC = -4194.02226061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -263.08921258
PAW double counting = 10187740.86594889-10187188.43723545
entropy T*S EENTRO = 0.00670821
eigenvalues EBANDS = -659.29558682
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 861.28413993 eV
energy without entropy = 861.27743172 energy(sigma->0) = 861.28190386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.3300901E+02 (-0.1626003E+02)
number of electron 135.9999998 magnetization 0.2904877
augmentation part -7.6684826 magnetization 1.0484847
Broyden mixing:
rms(total) = 0.65005E+02 rms(broyden)= 0.65005E+02
rms(prec ) = 0.65085E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6201
2.2657 1.5600 1.5600 1.6023 1.0884 1.0884 0.8362 0.8362 0.5260 0.5260
0.6235 0.6235 0.7609 0.7609 0.8413 0.8413 0.3749 0.3749 0.1737 0.6056
0.6056 0.4509 0.4509 0.4842 0.4842 0.5067 0.5067 0.0505 0.3902 0.3902
0.4494 0.4494 0.2606 0.2606 0.3411 0.3411 0.1857 0.1857 0.2386 0.2386
0.2840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1645.16799059
-Hartree energ DENC = -4235.43242487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -251.12315499
PAW double counting = 10120672.40403668-10120120.07434462
entropy T*S EENTRO = -0.04317662
eigenvalues EBANDS = -662.71158415
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 828.27512971 eV
energy without entropy = 828.31830634 energy(sigma->0) = 828.28952192
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.1202718E+01 (-0.5295804E+01)
number of electron 135.9999997 magnetization -0.2095793
augmentation part -7.6076444 magnetization 0.9768095
Broyden mixing:
rms(total) = 0.62145E+02 rms(broyden)= 0.62145E+02
rms(prec ) = 0.62240E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6067
2.2695 1.5118 1.5118 1.2001 1.2001 1.6048 0.8601 0.8601 0.5030 0.5030
0.5179 0.5179 0.7529 0.7529 0.8378 0.8378 0.3758 0.3758 0.1737 0.6018
0.6018 0.1118 0.4479 0.4479 0.4899 0.4899 0.5061 0.5061 0.0509 0.4043
0.4043 0.4526 0.4526 0.2639 0.2639 0.3472 0.3472 0.1639 0.1850 0.2442
0.2442 0.2871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1645.16799059
-Hartree energ DENC = -4241.89987335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -243.62061225
PAW double counting = 10594365.72862631-10593813.25627126
entropy T*S EENTRO = -0.00922691
eigenvalues EBANDS = -665.12600918
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 827.07241165 eV
energy without entropy = 827.08163857 energy(sigma->0) = 827.07548729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.7110103E+01 (-0.2437942E+01)
number of electron 135.9999998 magnetization -0.1758084
augmentation part -7.6058071 magnetization 1.7629821
Broyden mixing:
rms(total) = 0.61067E+02 rms(broyden)= 0.61067E+02
rms(prec ) = 0.61183E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6033
2.2972 1.6368 1.4348 1.4348 1.2209 1.2209 0.6856 0.7801 0.7801 0.7734
0.7734 0.8555 0.8555 0.4326 0.4326 0.5132 0.5132 0.1899 0.4057 0.4057
0.1122 0.5738 0.5738 0.4714 0.4714 0.4758 0.4758 0.4987 0.4987 0.3974
0.3974 0.4550 0.4550 0.0526 0.2511 0.2511 0.1242 0.3643 0.3643 0.2207
0.2603 0.2603 0.2952
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1645.16799059
-Hartree energ DENC = -4237.27683653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -248.30526016
PAW double counting = 10370842.75676618-10370290.32919872
entropy T*S EENTRO = -0.01524350
eigenvalues EBANDS = -672.12369727
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 819.96230829 eV
energy without entropy = 819.97755179 energy(sigma->0) = 819.96738945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.2830042E+01 (-0.8105608E+00)
number of electron 135.9999998 magnetization -0.3481663
augmentation part -7.5908794 magnetization 0.8527419
Broyden mixing:
rms(total) = 0.61273E+02 rms(broyden)= 0.61273E+02
rms(prec ) = 0.61401E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5979
2.3030 1.4707 1.4707 1.2525 1.2525 1.6347 0.5213 0.5213 0.8250 0.8250
0.5162 0.5162 0.7524 0.7524 0.8560 0.8560 0.2760 0.1630 0.3026 0.3026
0.3807 0.3807 0.5750 0.5750 0.4672 0.4672 0.4756 0.4756 0.4895 0.4895
0.3944 0.3944 0.4569 0.4569 0.0522 0.2489 0.2489 0.1214 0.3715 0.3715
0.2261 0.2612 0.2612 0.2965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1645.16799059
-Hartree energ DENC = -4240.30818139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -247.99337406
PAW double counting = 10406801.21383560-10406248.76761314
entropy T*S EENTRO = -0.03313417
eigenvalues EBANDS = -672.23504505
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 817.13226608 eV
energy without entropy = 817.16540025 energy(sigma->0) = 817.14331080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 1712
total energy-change (2. order) :-0.5123297E+01 (-0.6990757E+00)
number of electron 135.9999998 magnetization 2.8600007
augmentation part -7.5945084 magnetization 4.3969383
Broyden mixing:
rms(total) = 0.61048E+02 rms(broyden)= 0.61048E+02
rms(prec ) = 0.61176E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6112
2.3784 1.5589 1.5589 1.4676 1.4676 0.9597 0.9597 0.8411 0.8411 0.5958
0.5958 0.8893 0.8893 0.5729 0.5729 0.5910 0.5910 0.2096 0.2096 0.1234
0.5396 0.5396 0.4046 0.4046 0.0389 0.4641 0.1221 0.1221 0.4143 0.4143
0.3069 0.3069 0.3564 0.3564 0.3266 0.3266 0.2592 0.2592 0.3242 0.2865
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1645.16799059
-Hartree energ DENC = -4238.47946140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -250.86317473
PAW double counting = 10332291.30366349-10331738.87888996
entropy T*S EENTRO = -0.03828455
eigenvalues EBANDS = -676.29066186
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 812.00896928 eV
energy without entropy = 812.04725383 energy(sigma->0) = 812.02173080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.1848290E+03 (-0.5594417E+02)
number of electron 136.0000001 magnetization 2.7016622
augmentation part -7.0979752 magnetization 2.0104180
Broyden mixing:
rms(total) = 0.48168E+02 rms(broyden)= 0.48168E+02
rms(prec ) = 0.48363E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6003
2.2971 1.6880 1.6880 1.3972 1.3972 0.9130 0.9130 0.6047 0.6047 0.8301
0.8301 0.8477 0.8477 0.5186 0.5186 0.6198 0.6198 0.1332 0.2038 0.2038
0.5623 0.5623 0.4587 0.4587 0.0422 0.0998 0.0998 0.2521 0.2521 0.3080
0.3080 0.3687 0.3687 0.4426 0.4426 0.3657 0.3657 0.3109 0.3109 0.2780
0.2780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1645.16799059
-Hartree energ DENC = -4259.62500159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -30.54168138
PAW double counting = 13816079.78164674-13815526.14211247
entropy T*S EENTRO = 0.00673867
eigenvalues EBANDS = -691.89743753
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 996.83793073 eV
energy without entropy = 996.83119206 energy(sigma->0) = 996.83568450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.3934422E+02 (-0.8165729E+01)
number of electron 136.0000001 magnetization 2.4418970
augmentation part -7.4142100 magnetization 3.6748339
Broyden mixing:
rms(total) = 0.44713E+02 rms(broyden)= 0.44713E+02
rms(prec ) = 0.44900E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5898
2.3277 1.6362 1.6362 1.3986 1.3986 0.8658 0.8658 0.5936 0.5936 0.8277
0.8277 0.5668 0.5668 0.8182 0.8182 0.6108 0.6108 0.2244 0.2244 0.1080
0.5719 0.5719 0.4687 0.4687 0.3251 0.3251 0.0437 0.0995 0.0995 0.3193
0.3193 0.1069 0.4842 0.3820 0.3820 0.3860 0.3860 0.4179 0.2700 0.2700
0.2690 0.2853
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1645.16799059
-Hartree energ DENC = -4261.06673815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -64.34364495
PAW double counting = 14149492.57418090-14148939.94092334
entropy T*S EENTRO = -0.00833607
eigenvalues EBANDS = -694.97660782
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 957.49370886 eV
energy without entropy = 957.50204493 energy(sigma->0) = 957.49648755
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) :-0.7267707E+01 (-0.1126563E+01)
number of electron 136.0000001 magnetization 2.4954352
augmentation part -7.4490706 magnetization 3.4328711
Broyden mixing:
rms(total) = 0.47402E+02 rms(broyden)= 0.47402E+02
rms(prec ) = 0.47581E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5810
2.3406 1.6363 1.6363 1.4030 1.4030 0.8351 0.8351 0.5943 0.5943 0.8281
0.8281 0.6161 0.6161 0.7975 0.7975 0.6052 0.6052 0.1449 0.1449 0.2038
0.2038 0.5750 0.5750 0.4696 0.4696 0.3256 0.3256 0.0383 0.0973 0.0973
0.3148 0.3148 0.4871 0.3881 0.3881 0.3823 0.3823 0.4260 0.1615 0.2712
0.2712 0.2658 0.2863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1645.16799059
-Hartree energ DENC = -4261.11873892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -73.08082438
PAW double counting = 14134707.96050357-14134155.01582349
entropy T*S EENTRO = -0.00991239
eigenvalues EBANDS = -693.76498075
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 950.22600192 eV
energy without entropy = 950.23591431 energy(sigma->0) = 950.22930605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) : 0.3570714E+01 (-0.3140370E+00)
number of electron 136.0000001 magnetization 2.9367057
augmentation part -7.4648988 magnetization 3.7739586
Broyden mixing:
rms(total) = 0.46724E+02 rms(broyden)= 0.46724E+02
rms(prec ) = 0.46907E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5940
2.3178 1.6096 1.6096 1.3541 1.3541 0.9016 0.9016 0.6055 0.6055 0.7291
0.7291 0.8973 0.8973 0.8019 0.8019 0.6204 0.6204 0.2088 0.2088 0.4575
0.4575 0.1049 0.5652 0.5652 0.4491 0.4491 0.4922 0.2788 0.2788 0.3522
0.3522 0.0374 0.0993 0.0993 0.4131 0.4131 0.3815 0.3815 0.4012 0.2749
0.2749 0.2914 0.2451 0.2451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1645.16799059
-Hartree energ DENC = -4256.77472951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -66.71306698
PAW double counting = 14003013.67128601-14002460.78220753
entropy T*S EENTRO = -0.01762564
eigenvalues EBANDS = -700.84271853
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 953.79671610 eV
energy without entropy = 953.81434174 energy(sigma->0) = 953.80259132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 1576
total energy-change (2. order) :-0.1008840E+02 (-0.2027335E+01)
number of electron 136.0000000 magnetization 1.3634737
augmentation part -7.4378018 magnetization 1.3788908
Broyden mixing:
rms(total) = 0.49519E+02 rms(broyden)= 0.49519E+02
rms(prec ) = 0.49685E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5702
2.0942 1.7285 1.7285 1.2317 0.7696 0.7696 0.8796 0.8796 0.9424 0.9424
0.5087 0.5087 0.6928 0.6928 0.2196 0.2196 0.4413 0.4413 0.6193 0.6193
0.4667 0.4667 0.3598 0.3598 0.0579 0.5048 0.0389 0.0389 0.4162 0.4162
0.3099 0.3099 0.4147 0.2374 0.2374 0.1895 0.1895 0.3011 0.3011 0.2613
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1645.16799059
-Hartree energ DENC = -4266.36752960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -93.15435456
PAW double counting = 14506144.18828075-14505591.26832046
entropy T*S EENTRO = 0.00531343
eigenvalues EBANDS = -674.95085553
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 943.70831231 eV
energy without entropy = 943.70299888 energy(sigma->0) = 943.70654117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 61) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) : 0.2752552E+02 (-0.7383907E+01)
number of electron 135.9999998 magnetization 1.7079347
augmentation part -7.5583440 magnetization 1.0791816
Broyden mixing:
rms(total) = 0.45402E+02 rms(broyden)= 0.45402E+02
rms(prec ) = 0.45551E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5690
2.1222 1.7389 1.7389 1.2730 0.7989 0.7989 0.8872 0.8872 0.9399 0.9399
0.5169 0.5169 0.6682 0.6682 0.2209 0.2209 0.4511 0.4511 0.6910 0.0724
0.4218 0.4218 0.4923 0.4923 0.4737 0.4737 0.3266 0.3266 0.3837 0.3837
0.4270 0.0472 0.0472 0.2030 0.2030 0.3355 0.3355 0.2580 0.2580 0.2071
0.2071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1645.16799059
-Hartree energ DENC = -4279.34039617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -86.09338913
PAW double counting = 13576026.15386535-13575473.88416063
entropy T*S EENTRO = 0.00715519
eigenvalues EBANDS = -640.86501704
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 971.23383585 eV
energy without entropy = 971.22668067 energy(sigma->0) = 971.23145079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 62) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.1580514E+02 (-0.6278542E+01)
number of electron 135.9999999 magnetization 2.3268130
augmentation part -7.5838776 magnetization -0.0655258
Broyden mixing:
rms(total) = 0.44403E+02 rms(broyden)= 0.44403E+02
rms(prec ) = 0.44558E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5716
2.2292 1.6293 1.6293 0.7569 0.7569 1.0546 1.0546 0.9253 0.9253 0.7757
0.7757 0.7527 0.7527 0.6764 0.6764 0.4199 0.4199 0.2136 0.2136 0.5120
0.5120 0.0758 0.5759 0.4821 0.4821 0.2779 0.2779 0.0514 0.0514 0.4625
0.4172 0.4172 0.3079 0.3079 0.2466 0.2466 0.2019 0.2019 0.3059 0.3059
0.3247 0.3247
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1645.16799059
-Hartree energ DENC = -4305.87772407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -58.74361520
PAW double counting = 13970501.62974056-13969950.10052778
entropy T*S EENTRO = -0.00050365
eigenvalues EBANDS = -625.12417598
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 987.03897217 eV
energy without entropy = 987.03947582 energy(sigma->0) = 987.03914005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 63) ---------------------------------------
eigenvalue-minimisations : 2280
total energy-change (2. order) :-0.1665870E+05 (-0.1240182E+05)
number of electron 136.0000000 magnetization 2.3867982
augmentation part -6.9024318 magnetization -15.5137394
Broyden mixing:
rms(total) = 0.29870E+03 rms(broyden)= 0.29870E+03
rms(prec ) = 0.29873E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5593
2.2523 1.5858 1.5858 0.7591 0.7591 1.1388 1.1388 0.8842 0.8842 0.9573
0.9573 0.6588 0.6588 0.5960 0.5960 0.4235 0.4235 0.2222 0.2222 0.4780
0.4780 0.5667 0.4797 0.4797 0.0734 0.2781 0.2781 0.4356 0.4356 0.0031
0.0546 0.0546 0.4431 0.3238 0.3238 0.3913 0.2420 0.2420 0.2991 0.2991
0.2004 0.2004 0.2856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1645.16799059
-Hartree energ DENC = -4336.76603146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -32.93355999
PAW double counting = 14437508.67922887-14437349.00590418
entropy T*S EENTRO = -0.03018741
eigenvalues EBANDS = -16886.85758099
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15671.65825688 eV
energy without entropy = -15671.62806947 energy(sigma->0) = -15671.64819441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 64) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.1673933E+05 (-0.2114833E+03)
number of electron 135.9999999 magnetization 2.5176006
augmentation part -7.3153480 magnetization -10.3108872
Broyden mixing:
rms(total) = 0.50075E+02 rms(broyden)= 0.50072E+02
rms(prec ) = 0.50235E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5470
2.2510 1.6041 1.6041 0.7292 0.7292 1.1106 1.1106 0.8671 0.8671 0.9517
0.9517 0.5580 0.5580 0.6508 0.6508 0.5722 0.5722 0.4161 0.4161 0.2157
0.2157 0.5713 0.4798 0.4798 0.0611 0.0834 0.0834 0.0246 0.0032 0.2964
0.2964 0.4335 0.4335 0.3171 0.3171 0.4412 0.3925 0.2277 0.2277 0.3020
0.3020 0.2214 0.2214 0.2514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1645.16799059
-Hartree energ DENC = -4330.69319524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -14.46785421
PAW double counting = 14378113.71269727-14377565.25177046
entropy T*S EENTRO = -0.00211816
eigenvalues EBANDS = -560.88637816
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1067.66715934 eV
energy without entropy = 1067.66927750 energy(sigma->0) = 1067.66786539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 65) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) :-0.1110282E+02 (-0.1112681E+04)
number of electron 136.0000000 magnetization 4.7313127
augmentation part -7.1100186 magnetization -8.5663206
Broyden mixing:
rms(total) = 0.45651E+02 rms(broyden)= 0.45651E+02
rms(prec ) = 0.45807E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5215
2.3221 1.7813 1.7813 1.0912 0.8047 0.8047 0.8444 0.8444 0.4353 0.4353
0.7346 0.7346 0.5173 0.5173 0.6223 0.6223 0.4803 0.4803 0.2115 0.2115
0.4414 0.4187 0.4106 0.4106 0.3003 0.3003 0.3489 0.3489 0.1052 0.3094
0.2326 0.2326 0.1986 0.1986 0.1951 0.0164 0.0164 0.0002 0.0493 0.0493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1645.16799059
-Hartree energ DENC = -4313.17357186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -55.02311065
PAW double counting = 14303840.07611788-14303243.83819150
entropy T*S EENTRO = 0.01731994
eigenvalues EBANDS = -596.75000682
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1056.56433528 eV
energy without entropy = 1056.54701534 energy(sigma->0) = 1056.55856197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 66) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1947863E+03 (-0.1624318E+03)
number of electron 136.0000001 magnetization 4.8336856
augmentation part -8.2487431 magnetization -1.2327931
Broyden mixing:
rms(total) = 0.10431E+03 rms(broyden)= 0.10431E+03
rms(prec ) = 0.10438E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5121
2.3379 1.7839 1.7839 1.0812 0.8127 0.8127 0.8295 0.8295 0.4370 0.4370
0.7410 0.7410 0.5168 0.5168 0.6239 0.6239 0.4794 0.4794 0.2287 0.2287
0.3006 0.3006 0.4160 0.4160 0.4406 0.4237 0.0935 0.3443 0.3443 0.3074
0.2296 0.2296 0.2035 0.2035 0.1932 0.0535 0.0535 0.0557 0.0557 0.0033
0.0028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1645.16799059
-Hartree energ DENC = -4239.80385561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -60.39552711
PAW double counting = 13603745.89679573-13603219.30552795
entropy T*S EENTRO = 0.01433677
eigenvalues EBANDS = -789.88399095
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 861.77800918 eV
energy without entropy = 861.76367240 energy(sigma->0) = 861.77323025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 67) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) : 0.1739833E+03 (-0.7794321E+02)
number of electron 136.0000001 magnetization 4.2186990
augmentation part -7.4381951 magnetization -4.8426949
Broyden mixing:
rms(total) = 0.33876E+02 rms(broyden)= 0.33876E+02
rms(prec ) = 0.34087E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5094
2.2381 1.7981 1.7981 0.9875 0.9875 0.8549 0.8549 0.4546 0.4546 0.8011
0.5418 0.5418 0.6330 0.6330 0.6642 0.5297 0.5297 0.4458 0.4458 0.1824
0.1824 0.4527 0.4527 0.4494 0.2887 0.2887 0.3333 0.3333 0.0796 0.3292
0.3292 0.1929 0.1929 0.2913 0.2445 0.2445 0.0454 0.0454 0.0035 0.0039
0.1464 0.0867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1645.16799059
-Hartree energ DENC = -4235.65184164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -65.16919060
PAW double counting = 13665890.63062309-13665340.36990582
entropy T*S EENTRO = 0.02101822
eigenvalues EBANDS = -638.95517781
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1035.76130372 eV
energy without entropy = 1035.74028550 energy(sigma->0) = 1035.75429764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 68) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.5620441E+02 (-0.1306671E+02)
number of electron 135.9999999 magnetization 5.1663208
augmentation part -7.4602137 magnetization -0.6803534
Broyden mixing:
rms(total) = 0.25198E+02 rms(broyden)= 0.25198E+02
rms(prec ) = 0.25373E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5159
2.2579 1.6984 1.6984 1.2757 1.2757 0.8522 0.8522 0.4361 0.4361 0.6372
0.6372 0.6352 0.6352 0.2692 0.2692 0.6298 0.6298 0.3746 0.3746 0.4206
0.4206 0.5263 0.4543 0.4543 0.4967 0.3165 0.3165 0.4528 0.3770 0.3770
0.0825 0.3020 0.1721 0.1721 0.2335 0.2335 0.2197 0.0946 0.0946 0.0427
0.0427 0.0034 0.0037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1645.16799059
-Hartree energ DENC = -4200.21674033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -168.37015570
PAW double counting = 12665070.97391693-12664513.32387487
entropy T*S EENTRO = 0.01597209
eigenvalues EBANDS = -634.77800597
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 979.55689043 eV
energy without entropy = 979.54091834 energy(sigma->0) = 979.55156640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 69) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.2168655E+01 (-0.3016229E+01)
number of electron 135.9999998 magnetization 6.0619150
augmentation part -7.5549070 magnetization 2.6220886
Broyden mixing:
rms(total) = 0.25500E+02 rms(broyden)= 0.25500E+02
rms(prec ) = 0.25633E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5282
2.2388 1.9077 1.9077 1.2254 1.2254 0.9208 0.9208 0.4591 0.4591 0.6834
0.6834 0.6563 0.6563 0.6870 0.6870 0.3689 0.3689 0.4596 0.4596 0.2134
0.2134 0.4613 0.4613 0.4568 0.4568 0.4766 0.4612 0.3003 0.3003 0.3590
0.3590 0.0819 0.3064 0.2512 0.2512 0.1692 0.1692 0.2228 0.0967 0.0967
0.0474 0.0474 0.0034 0.0042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1645.16799059
-Hartree energ DENC = -4200.09380056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -164.52598797
PAW double counting = 12958979.70412033-12958421.04744226
entropy T*S EENTRO = 0.01952278
eigenvalues EBANDS = -637.58664484
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 981.72554578 eV
energy without entropy = 981.70602299 energy(sigma->0) = 981.71903818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 70) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.9675960E+01 (-0.1306253E+01)
number of electron 135.9999999 magnetization 2.5257673
augmentation part -7.5413331 magnetization -1.2124674
Broyden mixing:
rms(total) = 0.25405E+02 rms(broyden)= 0.25405E+02
rms(prec ) = 0.25563E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5404
2.2537 2.0454 1.4582 1.4582 1.4446 0.4935 0.6896 0.6896 0.7043 0.7043
0.6914 0.6914 0.4037 0.4037 0.7178 0.1346 0.5937 0.3418 0.3418 0.3681
0.3681 0.4884 0.4884 0.4113 0.4113 0.3903 0.3903 0.3845 0.2203 0.2203
0.2905 0.2905 0.2568 0.1561 0.0167 0.0005 0.0033 0.0662 0.0662 0.0646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1645.16799059
-Hartree energ DENC = -4197.56415419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -139.91873544
PAW double counting = 13081414.46599454-13080865.20406986
entropy T*S EENTRO = -0.00076286
eigenvalues EBANDS = -645.63254476
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 991.40150571 eV
energy without entropy = 991.40226857 energy(sigma->0) = 991.40176000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 71) ---------------------------------------
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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 = 7 1 8 |
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| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
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