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 2024.09.02 15:55:38
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 0.736 0.410 0.177- 27 1.69 29 1.73 23 1.81
2 0.743 0.567 0.082- 23 2.38
3 0.277 1.000 0.554- 12 2.60
4 0.091 0.013 0.283- 19 0.22
5 0.230 0.874 0.134- 9 2.55
6 0.602 0.706 0.151- 25 2.40
7 0.538 0.172 0.140-
8 0.803 0.432 0.559- 30 1.36
9 0.061 0.816 0.962- 5 2.55
10 0.343 0.531 0.345- 28 1.40
11 0.046 0.219 0.855-
12 0.514 0.088 0.614- 18 2.52 3 2.60
13 0.573 0.538 0.700- 30 1.95 16 2.14
14 0.648 0.898 0.020- 22 1.92
15 0.891 0.745 0.519-
16 0.802 0.587 0.770- 13 2.14
17 0.281 0.353 0.982- 26 2.13
18 0.728 0.095 0.438- 12 2.52
19 0.105 0.013 0.301- 4 0.22
20 0.605 0.318 0.478-
21 0.126 0.341 0.754-
22 0.772 0.867 0.164- 14 1.92
23 0.758 0.450 0.029- 1 1.81 27 2.02 2 2.38
24 0.661 0.777 0.732-
25 0.469 0.747 0.965- 6 2.40
26 0.105 0.419 0.076- 17 2.13 27 2.39
27 0.837 0.356 0.078- 1 1.69 23 2.02 26 2.39
28 0.331 0.461 0.332- 10 1.40 29 2.03
29 0.545 0.414 0.263- 1 1.73 28 2.03
30 0.719 0.492 0.579- 8 1.36 13 1.95
31 0.360 0.192 0.372-
32 0.242 0.623 0.787-
33 0.251 0.240 0.613-
34 0.973 0.462 0.651-
35 0.042 0.630 0.974-
-----------------------------------------------------------------------------
| |
| 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)
0.736198430 0.409613210 0.177489960
0.742708930 0.567146220 0.082223260
0.276533180 0.999861080 0.553815200
0.090659560 0.013478780 0.283231370
0.229901130 0.874188160 0.134223710
0.602157810 0.705580120 0.150703330
0.537740340 0.172048330 0.139842140
0.802524550 0.431891510 0.558768790
0.060587360 0.815801560 0.961945240
0.342533440 0.530974360 0.345418020
0.046261250 0.218878040 0.854843300
0.513847690 0.088296330 0.613976000
0.573137280 0.538253260 0.699837620
0.647853680 0.897597060 0.019644450
0.890770550 0.744510030 0.518902860
0.802379030 0.586836520 0.769911780
0.280533040 0.352576230 0.982274060
0.727854390 0.095212590 0.437572210
0.104556540 0.013363660 0.301430800
0.604881210 0.318281600 0.477767550
0.126272600 0.340739900 0.754002590
0.771884150 0.866881500 0.163525080
0.757803520 0.449990410 0.028509770
0.661197310 0.776789360 0.731577540
0.468748270 0.747440760 0.964813030
0.104587480 0.418833970 0.076402350
0.837297770 0.355971270 0.078222470
0.330806350 0.460519900 0.332228630
0.545192360 0.413726210 0.262749640
0.718988430 0.491674470 0.579260060
0.359889360 0.191627470 0.372412970
0.241770100 0.623218720 0.786796160
0.251302360 0.239507780 0.613288580
0.973308820 0.462138830 0.650830560
0.042389860 0.630297620 0.974302190
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)
0.73619843 0.40961321 0.17748996
0.74270893 0.56714622 0.08222326
0.27653318 0.99986108 0.55381520
0.09065956 0.01347878 0.28323137
0.22990113 0.87418816 0.13422371
0.60215781 0.70558012 0.15070333
0.53774034 0.17204833 0.13984214
0.80252455 0.43189151 0.55876879
0.06058736 0.81580156 0.96194524
0.34253344 0.53097436 0.34541802
0.04626125 0.21887804 0.85484330
0.51384769 0.08829633 0.61397600
0.57313728 0.53825326 0.69983762
0.64785368 0.89759706 0.01964445
0.89077055 0.74451003 0.51890286
0.80237903 0.58683652 0.76991178
0.28053304 0.35257623 0.98227406
0.72785439 0.09521259 0.43757221
0.10455654 0.01336366 0.30143080
0.60488121 0.31828160 0.47776755
0.12627260 0.34073990 0.75400259
0.77188415 0.86688150 0.16352508
0.75780352 0.44999041 0.02850977
0.66119731 0.77678936 0.73157754
0.46874827 0.74744076 0.96481303
0.10458748 0.41883397 0.07640235
0.83729777 0.35597127 0.07822247
0.33080635 0.46051990 0.33222863
0.54519236 0.41372621 0.26274964
0.71898843 0.49167447 0.57926006
0.35988936 0.19162747 0.37241297
0.24177010 0.62321872 0.78679616
0.25130236 0.23950778 0.61328858
0.97330882 0.46213883 0.65083056
0.04238986 0.63029762 0.97430219
position of ions in cartesian coordinates (Angst):
5.64156219 8.05426551 1.92350484
5.69145280 11.15185284 0.89107485
2.11910141 19.66036840 6.00183931
0.69473327 0.26503460 3.06945200
1.76175535 17.18924921 1.45461724
4.61439551 13.87389246 1.63321117
4.12075800 3.38300352 1.51550563
6.14982588 8.49232595 6.05552266
0.46428700 16.04118765 10.42485067
2.62486800 10.44060194 3.74338489
0.35450458 4.30382079 9.26415910
3.93766623 1.73617957 6.65381755
4.39200829 10.58372768 7.58432225
4.96456754 17.64954075 0.21289201
6.82606380 14.63937517 5.62348521
6.14871074 11.53902518 8.34373414
2.14975274 6.93274167 10.64515938
5.57762098 1.87217468 4.74208381
0.80122722 0.26277098 3.26668395
4.63526520 6.25840293 5.17769116
0.96763956 6.70000273 8.17132211
5.91502543 17.04557762 1.77216381
5.80712415 8.84820643 0.30896779
5.06682111 15.27408686 7.92829601
3.59206487 14.69700241 10.45592966
0.80146432 8.23557424 0.82799213
6.41629654 6.99949868 0.84771725
2.53500214 9.05524885 3.60044804
4.17786357 8.13513984 2.84748616
5.50968024 9.66784427 6.27759188
2.75786815 3.76799011 4.03593618
1.85270845 12.25441201 8.52671455
1.92575511 4.70946543 6.64636780
7.45856282 9.08708203 7.05321999
0.32483774 12.39360513 10.55876615
--------------------------------------------------------------------------------------------------------
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 186671. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3166. 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 1354
Maximum index for augmentation-charges 1052 (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 : 1416
total energy-change (2. order) : 0.1394644E+04 (-0.3792516E+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 = -637.14733682
-Hartree energ DENC = -1866.13767439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -298.98776693
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.02196698
eigenvalues EBANDS = -144.36145113
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1394.64412801 eV
energy without entropy = 1394.62216103 energy(sigma->0) = 1394.63680568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.5811920E+03 (-0.5593509E+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 = -637.14733682
-Hartree energ DENC = -1866.13767439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -298.98776693
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.00002292
eigenvalues EBANDS = -725.53152871
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 813.45210637 eV
energy without entropy = 813.45208345 energy(sigma->0) = 813.45209873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) :-0.1311215E+03 (-0.1201117E+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 = -637.14733682
-Hartree energ DENC = -1866.13767439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -298.98776693
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.00297445
eigenvalues EBANDS = -856.65002361
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 682.33061411 eV
energy without entropy = 682.33358856 energy(sigma->0) = 682.33160559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.3058175E+02 (-0.2980495E+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 = -637.14733682
-Hartree energ DENC = -1866.13767439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -298.98776693
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.02701534
eigenvalues EBANDS = -887.26176291
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 651.74886459 eV
energy without entropy = 651.72184925 energy(sigma->0) = 651.73985948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.9731953E+00 (-0.9630005E+00)
number of electron 136.0000011 magnetization 0.0963625
augmentation part -7.7633940 magnetization 0.0618861
Broyden mixing:
rms(total) = 0.12789E+03 rms(broyden)= 0.12789E+03
rms(prec ) = 0.12795E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -637.14733682
-Hartree energ DENC = -1866.13767439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -298.98776693
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.02491162
eigenvalues EBANDS = -888.23285446
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 650.77566933 eV
energy without entropy = 650.75075770 energy(sigma->0) = 650.76736545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2248
total energy-change (2. order) :-0.1898581E+02 (-0.1661077E+03)
number of electron 135.9999993 magnetization 0.0975255
augmentation part -8.5932742 magnetization -0.0098554
Broyden mixing:
rms(total) = 0.50404E+02 rms(broyden)= 0.50403E+02
rms(prec ) = 0.50600E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7176
0.7176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -637.14733682
-Hartree energ DENC = -2091.46802943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -289.79609165
PAW double counting = 2060052.28266870 -2059494.56217814
entropy T*S EENTRO = 0.00931570
eigenvalues EBANDS = -687.61627280
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 631.78986326 eV
energy without entropy = 631.78054756 energy(sigma->0) = 631.78675803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.8003749E+02 (-0.2748822E+02)
number of electron 136.0000014 magnetization 0.0939715
augmentation part -7.2160523 magnetization 0.3013553
Broyden mixing:
rms(total) = 0.20480E+02 rms(broyden)= 0.20479E+02
rms(prec ) = 0.20784E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3776
0.7205 0.0348
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -637.14733682
-Hartree energ DENC = -1992.28961854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -294.18742947
PAW double counting = 1069049.40745591 -1068491.43401611
entropy T*S EENTRO = -0.01901781
eigenvalues EBANDS = -702.59047048
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 711.82735436 eV
energy without entropy = 711.84637217 energy(sigma->0) = 711.83369363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) : 0.4753066E-01 (-0.1030064E+02)
number of electron 136.0000018 magnetization 0.0901252
augmentation part -7.1279069 magnetization 0.2014199
Broyden mixing:
rms(total) = 0.35053E+02 rms(broyden)= 0.35053E+02
rms(prec ) = 0.35243E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2781
0.7175 0.0778 0.0389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -637.14733682
-Hartree energ DENC = -1990.20384055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -294.07833977
PAW double counting = 1070029.59617094 -1069471.65566875
entropy T*S EENTRO = -0.03987813
eigenvalues EBANDS = -704.68400960
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 711.87488502 eV
energy without entropy = 711.91476315 energy(sigma->0) = 711.88817773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2472
total energy-change (2. order) : 0.1625585E+00 (-0.1923591E+01)
number of electron 136.0000018 magnetization 0.0877042
augmentation part -7.0843175 magnetization 0.1782254
Broyden mixing:
rms(total) = 0.38294E+02 rms(broyden)= 0.38294E+02
rms(prec ) = 0.38472E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3172
0.7249 0.1785 0.1827 0.1827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -637.14733682
-Hartree energ DENC = -1989.40227767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -294.15219219
PAW double counting = 1030858.08755663 -1030300.07667435
entropy T*S EENTRO = 0.01050618
eigenvalues EBANDS = -705.36992600
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 712.03744348 eV
energy without entropy = 712.02693729 energy(sigma->0) = 712.03394141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2344
total energy-change (2. order) :-0.1308101E+02 (-0.5044282E+01)
number of electron 136.0000019 magnetization 0.0812870
augmentation part -7.1845401 magnetization 0.0845099
Broyden mixing:
rms(total) = 0.30334E+02 rms(broyden)= 0.30334E+02
rms(prec ) = 0.30574E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3212
0.7366 0.2219 0.2219 0.2128 0.2128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -637.14733682
-Hartree energ DENC = -1995.26258940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -293.67415993
PAW double counting = 1021372.45794795 -1020814.23164968
entropy T*S EENTRO = 0.04467924
eigenvalues EBANDS = -713.31824742
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 698.95643164 eV
energy without entropy = 698.91175240 energy(sigma->0) = 698.94153856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.1141343E+02 (-0.1368378E+01)
number of electron 136.0000019 magnetization 0.0778693
augmentation part -7.2383628 magnetization 0.0713551
Broyden mixing:
rms(total) = 0.26180E+02 rms(broyden)= 0.26180E+02
rms(prec ) = 0.26398E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3596
0.7282 0.3400 0.3400 0.2873 0.2873 0.1750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -637.14733682
-Hartree energ DENC = -1980.58769315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -293.74280751
PAW double counting = 1141339.01327557 -1140781.07657809
entropy T*S EENTRO = -0.02671067
eigenvalues EBANDS = -716.15007153
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 710.36986550 eV
energy without entropy = 710.39657617 energy(sigma->0) = 710.37876906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.4745719E+01 (-0.3977416E+00)
number of electron 136.0000018 magnetization 0.0631999
augmentation part -7.2403517 magnetization -0.0170497
Broyden mixing:
rms(total) = 0.28837E+02 rms(broyden)= 0.28837E+02
rms(prec ) = 0.29028E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4363
0.6240 0.7219 0.4041 0.4041 0.3392 0.3392 0.2216
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -637.14733682
-Hartree energ DENC = -1983.39903754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -293.65726755
PAW double counting = 1187772.47967797 -1187214.70988183
entropy T*S EENTRO = 0.00850569
eigenvalues EBANDS = -708.54686336
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 715.11558427 eV
energy without entropy = 715.10707858 energy(sigma->0) = 715.11274904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.6247538E+01 (-0.6152808E+00)
number of electron 136.0000019 magnetization 0.0704287
augmentation part -7.2510385 magnetization 0.2472500
Broyden mixing:
rms(total) = 0.28811E+02 rms(broyden)= 0.28811E+02
rms(prec ) = 0.28969E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3825
0.5519 0.7225 0.3907 0.3907 0.3393 0.3393 0.2259 0.0997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -637.14733682
-Hartree energ DENC = -1994.13112216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -293.46587835
PAW double counting = 922187.45637029 -921629.12133257
entropy T*S EENTRO = 0.02830856
eigenvalues EBANDS = -704.83875044
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 708.86804621 eV
energy without entropy = 708.83973764 energy(sigma->0) = 708.85861002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) : 0.2628073E+01 (-0.1391467E+00)
number of electron 136.0000019 magnetization 0.1124183
augmentation part -7.2627480 magnetization 0.2119589
Broyden mixing:
rms(total) = 0.25109E+02 rms(broyden)= 0.25109E+02
rms(prec ) = 0.25277E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4639
0.7375 0.7050 0.4744 0.4744 0.4417 0.4417 0.2605 0.2605 0.3797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -637.14733682
-Hartree energ DENC = -1992.56689079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -293.48918830
PAW double counting = 986768.15624826 -986209.96469517
entropy T*S EENTRO = 0.03829465
eigenvalues EBANDS = -703.61810010
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 711.49611943 eV
energy without entropy = 711.45782478 energy(sigma->0) = 711.48335455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) : 0.1524477E+02 (-0.1074652E+01)
number of electron 136.0000017 magnetization 0.1835883
augmentation part -7.3121331 magnetization 0.1602949
Broyden mixing:
rms(total) = 0.26319E+02 rms(broyden)= 0.26319E+02
rms(prec ) = 0.26467E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5721
0.9587 0.9587 0.5646 0.5646 0.6566 0.5949 0.5949 0.2909 0.2909 0.2457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -637.14733682
-Hartree energ DENC = -1991.81647374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -293.00182911
PAW double counting = 1121256.70266267 -1120699.09844044
entropy T*S EENTRO = 0.04318143
eigenvalues EBANDS = -689.02866131
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 726.74089036 eV
energy without entropy = 726.69770893 energy(sigma->0) = 726.72649655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.1085793E+02 (-0.1508312E+01)
number of electron 136.0000014 magnetization 0.2868684
augmentation part -7.4363989 magnetization -0.0628285
Broyden mixing:
rms(total) = 0.32824E+02 rms(broyden)= 0.32824E+02
rms(prec ) = 0.32912E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5763
1.0850 1.0850 0.5827 0.5827 0.6325 0.6325 0.6318 0.2992 0.2992 0.2546
0.2546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -637.14733682
-Hartree energ DENC = -2017.24911346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -291.72001398
PAW double counting = 1034565.70318508 -1034008.43157554
entropy T*S EENTRO = -0.02274390
eigenvalues EBANDS = -653.62137267
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 737.59881641 eV
energy without entropy = 737.62156031 energy(sigma->0) = 737.60639771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) : 0.2876653E+01 (-0.1747186E+01)
number of electron 136.0000010 magnetization 0.3507387
augmentation part -7.6047902 magnetization -0.0992388
Broyden mixing:
rms(total) = 0.36093E+02 rms(broyden)= 0.36093E+02
rms(prec ) = 0.36150E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5735
1.1641 1.1641 0.5875 0.5875 0.6482 0.6482 0.6082 0.3254 0.3254 0.2505
0.2865 0.2865
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -637.14733682
-Hartree energ DENC = -2027.01259324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -291.09446353
PAW double counting = 1043862.02585055 -1043305.03952001
entropy T*S EENTRO = 0.02849899
eigenvalues EBANDS = -641.37275397
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 740.47546967 eV
energy without entropy = 740.44697068 energy(sigma->0) = 740.46597001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.1564299E+01 (-0.8386843E+00)
number of electron 136.0000010 magnetization 0.3726290
augmentation part -7.6084629 magnetization 0.0429702
Broyden mixing:
rms(total) = 0.39369E+02 rms(broyden)= 0.39369E+02
rms(prec ) = 0.39399E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5971
1.2895 1.2895 0.5980 0.5980 0.6625 0.6625 0.5870 0.4289 0.4289 0.3396
0.3396 0.2691 0.2691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -637.14733682
-Hartree energ DENC = -2029.32503086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -290.93133088
PAW double counting = 1052038.72031454 -1051481.81369845
entropy T*S EENTRO = -0.02879025
eigenvalues EBANDS = -637.52214664
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 742.03976834 eV
energy without entropy = 742.06855859 energy(sigma->0) = 742.04936509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2408
total energy-change (2. order) :-0.3814790E+00 (-0.1172916E+00)
number of electron 136.0000010 magnetization 0.4327250
augmentation part -7.6279238 magnetization -0.0130993
Broyden mixing:
rms(total) = 0.38539E+02 rms(broyden)= 0.38539E+02
rms(prec ) = 0.38574E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5608
1.2977 1.2977 0.5987 0.5987 0.6608 0.6608 0.5850 0.4361 0.4361 0.3402
0.3402 0.2694 0.2694 0.0609
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -637.14733682
-Hartree energ DENC = -2029.10924821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -290.82259650
PAW double counting = 1076420.50833400 -1075863.68406495
entropy T*S EENTRO = -0.01385489
eigenvalues EBANDS = -638.16073098
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 741.65828935 eV
energy without entropy = 741.67214424 energy(sigma->0) = 741.66290765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2400
total energy-change (2. order) :-0.3353752E+00 (-0.5644411E+00)
number of electron 136.0000008 magnetization 0.4107322
augmentation part -7.7351088 magnetization -0.2467139
Broyden mixing:
rms(total) = 0.39570E+02 rms(broyden)= 0.39570E+02
rms(prec ) = 0.39595E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5361
1.2955 1.2955 0.5992 0.5992 0.6616 0.6616 0.5806 0.4407 0.4407 0.3416
0.3416 0.2695 0.2695 0.1310 0.1131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -637.14733682
-Hartree energ DENC = -2026.45321283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -290.51743055
PAW double counting = 1233660.43099844 -1233104.01185085
entropy T*S EENTRO = 0.00398338
eigenvalues EBANDS = -641.07002431
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 741.32291416 eV
energy without entropy = 741.31893078 energy(sigma->0) = 741.32158637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2200
total energy-change (2. order) : 0.2042856E+01 (-0.2448576E+00)
number of electron 136.0000008 magnetization 0.4129970
augmentation part -7.7811722 magnetization -0.1574828
Broyden mixing:
rms(total) = 0.41238E+02 rms(broyden)= 0.41238E+02
rms(prec ) = 0.41253E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5388
1.2972 1.2972 0.5980 0.5980 0.6714 0.6714 0.5945 0.4465 0.4465 0.3570
0.3570 0.2723 0.2723 0.2797 0.2797 0.1817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -637.14733682
-Hartree energ DENC = -2032.01836578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -290.61938498
PAW double counting = 1073703.25201607 -1073146.47674015
entropy T*S EENTRO = -0.02727939
eigenvalues EBANDS = -633.68492644
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 743.36577021 eV
energy without entropy = 743.39304960 energy(sigma->0) = 743.37486334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.1377867E+00 (-0.6320075E-01)
number of electron 136.0000007 magnetization 0.4452925
augmentation part -7.8680084 magnetization -0.1183589
Broyden mixing:
rms(total) = 0.39296E+02 rms(broyden)= 0.39296E+02
rms(prec ) = 0.39311E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5335
1.3153 1.3153 0.5975 0.5975 0.6814 0.6814 0.5810 0.4553 0.4553 0.3704
0.3704 0.3612 0.3612 0.2715 0.2715 0.1915 0.1915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -637.14733682
-Hartree energ DENC = -2033.42031147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -290.53682874
PAW double counting = 1100314.13699162 -1099757.41582151
entropy T*S EENTRO = -0.01614241
eigenvalues EBANDS = -632.46035486
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 743.22798351 eV
energy without entropy = 743.24412591 energy(sigma->0) = 743.23336431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2312
total energy-change (2. order) :-0.1347931E+00 (-0.1406431E+00)
number of electron 136.0000007 magnetization 0.7515454
augmentation part -7.7777716 magnetization -0.1217886
Broyden mixing:
rms(total) = 0.39296E+02 rms(broyden)= 0.39296E+02
rms(prec ) = 0.39311E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6006
1.4359 1.4359 0.6551 0.6551 0.6037 0.6037 0.6675 0.6675 0.5399 0.5399
0.6434 0.4398 0.4398 0.3650 0.3650 0.2903 0.2634 0.1998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -637.14733682
-Hartree energ DENC = -2029.86440655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -290.41266881
PAW double counting = 1113788.51083589 -1113231.93770891
entropy T*S EENTRO = -0.01219418
eigenvalues EBANDS = -636.13111786
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 743.09319046 eV
energy without entropy = 743.10538464 energy(sigma->0) = 743.09725518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.4320571E+01 (-0.2670489E+01)
number of electron 136.0000007 magnetization 0.7556164
augmentation part -7.7288344 magnetization -0.3990399
Broyden mixing:
rms(total) = 0.36864E+02 rms(broyden)= 0.36864E+02
rms(prec ) = 0.36901E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5809
1.4361 1.4361 0.6949 0.6949 0.6136 0.6136 0.6930 0.6930 0.5060 0.5060
0.6085 0.4557 0.4557 0.3689 0.3689 0.2915 0.2631 0.2035 0.1353
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -637.14733682
-Hartree energ DENC = -2025.56682314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -288.54463079
PAW double counting = 1799912.91694770 -1799357.84751424
entropy T*S EENTRO = 0.01143913
eigenvalues EBANDS = -645.13725007
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 738.77261946 eV
energy without entropy = 738.76118033 energy(sigma->0) = 738.76880642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) : 0.1830837E+01 (-0.5794312E+00)
number of electron 136.0000006 magnetization 0.8352978
augmentation part -7.8132841 magnetization -0.2822592
Broyden mixing:
rms(total) = 0.38867E+02 rms(broyden)= 0.38867E+02
rms(prec ) = 0.38892E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5722
1.4303 1.4303 0.7606 0.7606 0.6248 0.6248 0.7236 0.7236 0.6214 0.4876
0.4876 0.4709 0.4709 0.3846 0.3846 0.2945 0.2624 0.2092 0.1535 0.1381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -637.14733682
-Hartree energ DENC = -2031.02509832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -288.59794613
PAW double counting = 1710919.33677634 -1710364.07676815
entropy T*S EENTRO = 0.01469861
eigenvalues EBANDS = -637.98865719
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 740.60345603 eV
energy without entropy = 740.58875742 energy(sigma->0) = 740.59855649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2200
total energy-change (2. order) :-0.4003593E+01 (-0.5574041E+00)
number of electron 136.0000002 magnetization 0.8320239
augmentation part -7.9829110 magnetization 0.2729255
Broyden mixing:
rms(total) = 0.37705E+02 rms(broyden)= 0.37705E+02
rms(prec ) = 0.37765E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5468
1.4362 1.4362 0.7606 0.7606 0.6252 0.6252 0.7177 0.7177 0.6275 0.4900
0.4900 0.4747 0.4747 0.3838 0.3838 0.2943 0.2624 0.2141 0.1772 0.1189
0.0111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -637.14733682
-Hartree energ DENC = -2032.57179061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -287.41267356
PAW double counting = 2091566.41873643 -2091011.90401033
entropy T*S EENTRO = 0.01704595
eigenvalues EBANDS = -640.88789558
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 736.59986316 eV
energy without entropy = 736.58281721 energy(sigma->0) = 736.59418118
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.1838223E+00 (-0.7823149E-01)
number of electron 136.0000002 magnetization 0.8262639
augmentation part -7.9702296 magnetization 0.3165826
Broyden mixing:
rms(total) = 0.41434E+02 rms(broyden)= 0.41434E+02
rms(prec ) = 0.41491E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5238
1.4285 1.4285 0.7589 0.7589 0.6253 0.6253 0.7217 0.7217 0.6287 0.4894
0.4894 0.4747 0.4747 0.3837 0.3837 0.2944 0.2624 0.2161 0.1809 0.0320
0.0320 0.1139
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -637.14733682
-Hartree energ DENC = -2032.29702829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -287.42876385
PAW double counting = 2086785.25425492 -2086230.72746180
entropy T*S EENTRO = 0.01521985
eigenvalues EBANDS = -641.34063079
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 736.41604090 eV
energy without entropy = 736.40082105 energy(sigma->0) = 736.41096762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2312
total energy-change (2. order) :-0.2420784E+01 (-0.1031543E+00)
number of electron 136.0000001 magnetization 0.8445616
augmentation part -7.9725013 magnetization 0.3035635
Broyden mixing:
rms(total) = 0.45123E+02 rms(broyden)= 0.45123E+02
rms(prec ) = 0.45198E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5054
1.4281 1.4281 0.7637 0.7637 0.6259 0.6259 0.7223 0.7223 0.6345 0.4914
0.4914 0.4760 0.4760 0.3828 0.3828 0.2941 0.2624 0.2178 0.1803 0.1176
0.0428 0.0428 0.0522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -637.14733682
-Hartree energ DENC = -2030.79054655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -287.33179286
PAW double counting = 2167229.72454980 -2166675.32480646
entropy T*S EENTRO = 0.01986401
eigenvalues EBANDS = -645.24246166
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 733.99525714 eV
energy without entropy = 733.97539313 energy(sigma->0) = 733.98863581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) :-0.3248081E-01 (-0.2875021E-01)
number of electron 136.0000001 magnetization 0.8698968
augmentation part -8.0244581 magnetization 0.4872940
Broyden mixing:
rms(total) = 0.44997E+02 rms(broyden)= 0.44997E+02
rms(prec ) = 0.45072E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4999
1.3661 1.3661 0.7402 0.7402 0.6268 0.6268 0.7266 0.7266 0.6693 0.5212
0.5212 0.4740 0.4740 0.3846 0.3846 0.2951 0.2598 0.2472 0.1782 0.1782
0.1590 0.1590 0.0609 0.1116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -637.14733682
-Hartree energ DENC = -2032.07694158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -287.07823710
PAW double counting = 2247689.70035555 -2247135.41338847
entropy T*S EENTRO = 0.01632959
eigenvalues EBANDS = -644.12579253
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 733.96277634 eV
energy without entropy = 733.94644675 energy(sigma->0) = 733.95733314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) :-0.4644003E+01 (-0.2381554E+00)
number of electron 135.9999999 magnetization 0.8312049
augmentation part -8.1758026 magnetization 0.2869593
Broyden mixing:
rms(total) = 0.49159E+02 rms(broyden)= 0.49159E+02
rms(prec ) = 0.49262E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4846
1.1642 1.0782 1.0782 0.7520 0.7520 0.6344 0.6344 0.6013 0.6013 0.5369
0.5369 0.5194 0.5194 0.3690 0.3690 0.1864 0.1864 0.3011 0.2544 0.2544
0.2141 0.2141 0.1869 0.1076 0.0630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -637.14733682
-Hartree energ DENC = -2030.80039039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -286.40429877
PAW double counting = 2411863.33259193 -2411309.32284330
entropy T*S EENTRO = -0.01163366
eigenvalues EBANDS = -650.41510370
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 729.31877298 eV
energy without entropy = 729.33040664 energy(sigma->0) = 729.32265086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.6579336E+01 (-0.3807219E+00)
number of electron 135.9999999 magnetization 0.7780657
augmentation part -8.0715581 magnetization 0.1605860
Broyden mixing:
rms(total) = 0.51159E+02 rms(broyden)= 0.51159E+02
rms(prec ) = 0.51273E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4771
1.4872 1.0051 1.0051 0.7890 0.7890 0.6357 0.6357 0.5877 0.5877 0.5134
0.5134 0.4738 0.4738 0.3614 0.3614 0.1784 0.1784 0.2352 0.2352 0.2937
0.2533 0.2533 0.2017 0.1847 0.0631 0.1086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -637.14733682
-Hartree energ DENC = -2028.61709297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -285.98586997
PAW double counting = 2870142.46383332 -2869589.00437608
entropy T*S EENTRO = -0.00116699
eigenvalues EBANDS = -659.05634117
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 722.73943701 eV
energy without entropy = 722.74060401 energy(sigma->0) = 722.73982601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.9170561E+00 (-0.2148455E+00)
number of electron 136.0000001 magnetization 0.7419525
augmentation part -7.9330852 magnetization 0.4130593
Broyden mixing:
rms(total) = 0.49267E+02 rms(broyden)= 0.49267E+02
rms(prec ) = 0.49372E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4734
1.5934 1.0158 1.0158 0.7800 0.7800 0.6372 0.6372 0.5937 0.5937 0.4944
0.4944 0.4778 0.4778 0.2905 0.2905 0.3505 0.3505 0.1800 0.1800 0.2910
0.2621 0.2067 0.2067 0.2220 0.1879 0.0633 0.1084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -637.14733682
-Hartree energ DENC = -2026.32266876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -286.34342404
PAW double counting = 3005713.92178113 -3005160.47229871
entropy T*S EENTRO = -0.00101847
eigenvalues EBANDS = -660.06632891
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 723.65649312 eV
energy without entropy = 723.65751159 energy(sigma->0) = 723.65683261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) : 0.1633403E+01 (-0.1618481E+00)
number of electron 136.0000000 magnetization 0.7414394
augmentation part -8.0431174 magnetization 0.8943113
Broyden mixing:
rms(total) = 0.44494E+02 rms(broyden)= 0.44494E+02
rms(prec ) = 0.44595E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4576
1.5847 1.0206 1.0206 0.7814 0.7814 0.6369 0.6369 0.5922 0.5922 0.4946
0.4946 0.4768 0.4768 0.2940 0.2940 0.3504 0.3504 0.1787 0.1787 0.2904
0.2622 0.2111 0.2111 0.2252 0.1885 0.0633 0.0157 0.1083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -637.14733682
-Hartree energ DENC = -2028.17203597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -286.45816704
PAW double counting = 3122690.57060035 -3122137.12651719
entropy T*S EENTRO = -0.00554098
eigenvalues EBANDS = -656.45889397
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 725.28989606 eV
energy without entropy = 725.29543704 energy(sigma->0) = 725.29174306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) : 0.6923528E-01 (-0.1002160E-01)
number of electron 136.0000000 magnetization 0.7384093
augmentation part -8.0564084 magnetization 0.9150569
Broyden mixing:
rms(total) = 0.43618E+02 rms(broyden)= 0.43618E+02
rms(prec ) = 0.43720E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4428
1.5766 1.0216 1.0216 0.7794 0.7794 0.6371 0.6371 0.5950 0.5950 0.4954
0.4954 0.4771 0.4771 0.2957 0.2957 0.3505 0.3505 0.2902 0.2622 0.2270
0.2086 0.2086 0.1888 0.1789 0.1789 0.1083 0.0633 0.0305 0.0146
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -637.14733682
-Hartree energ DENC = -2028.20616696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -286.45593054
PAW double counting = 3122172.74296777 -3121619.29676935
entropy T*S EENTRO = -0.00422292
eigenvalues EBANDS = -656.36119754
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 725.35913135 eV
energy without entropy = 725.36335427 energy(sigma->0) = 725.36053899
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 2320
total energy-change (2. order) : 0.8424999E+00 (-0.1289796E-01)
number of electron 136.0000000 magnetization 0.7432176
augmentation part -8.0744725 magnetization 0.8452622
Broyden mixing:
rms(total) = 0.42429E+02 rms(broyden)= 0.42429E+02
rms(prec ) = 0.42529E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4382
1.5453 1.0220 1.0220 0.7847 0.7847 0.6364 0.6364 0.6227 0.6227 0.4848
0.4848 0.4625 0.4625 0.3443 0.3443 0.3478 0.3478 0.2899 0.2488 0.2488
0.2616 0.2344 0.1881 0.1699 0.1699 0.1254 0.0634 0.0406 0.0406 0.1083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -637.14733682
-Hartree energ DENC = -2028.79154767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -286.52323466
PAW double counting = 3100813.90955874 -3100260.42994150
entropy T*S EENTRO = -0.00443987
eigenvalues EBANDS = -654.89921463
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 726.20163129 eV
energy without entropy = 726.20607115 energy(sigma->0) = 726.20311124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) :-0.3083863E+01 (-0.1738130E+00)
number of electron 135.9999996 magnetization 0.7430624
augmentation part -8.3289573 magnetization 1.2253691
Broyden mixing:
rms(total) = 0.44028E+02 rms(broyden)= 0.44028E+02
rms(prec ) = 0.44152E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4277
1.5431 1.0205 1.0205 0.7819 0.7819 0.6367 0.6367 0.6216 0.6216 0.4811
0.4811 0.4598 0.4598 0.3409 0.3409 0.3466 0.3466 0.2895 0.2529 0.2529
0.2617 0.2344 0.1881 0.1806 0.1806 0.1158 0.1158 0.0634 0.1083 0.0460
0.0460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -637.14733682
-Hartree energ DENC = -2030.29953126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -286.25232957
PAW double counting = 3141351.70792142 -3140798.29900950
entropy T*S EENTRO = -0.00949024
eigenvalues EBANDS = -656.67024337
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 723.11776835 eV
energy without entropy = 723.12725859 energy(sigma->0) = 723.12093176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) : 0.6965305E-01 (-0.8836110E-02)
number of electron 135.9999996 magnetization 0.7509351
augmentation part -8.3367210 magnetization 1.2258742
Broyden mixing:
rms(total) = 0.44259E+02 rms(broyden)= 0.44259E+02
rms(prec ) = 0.44383E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4414
1.4790 1.1004 1.1004 0.7378 0.7378 0.6349 0.6349 0.6730 0.6730 0.5230
0.5230 0.3523 0.3523 0.4137 0.4137 0.2770 0.3680 0.3680 0.2762 0.2762
0.1794 0.1794 0.3222 0.2937 0.2937 0.2586 0.2334 0.1876 0.0634 0.0456
0.0456 0.1083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -637.14733682
-Hartree energ DENC = -2030.37920953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -286.23609503
PAW double counting = 3145282.98028099 -3144729.57086238
entropy T*S EENTRO = -0.00960696
eigenvalues EBANDS = -656.53753656
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 723.18742141 eV
energy without entropy = 723.19702837 energy(sigma->0) = 723.19062373
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.5536844E+01 (-0.4850558E+00)
number of electron 136.0000000 magnetization 0.7570946
augmentation part -8.0073201 magnetization 0.1970499
Broyden mixing:
rms(total) = 0.48289E+02 rms(broyden)= 0.48289E+02
rms(prec ) = 0.48409E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4290
1.4821 1.1016 1.1016 0.7375 0.7375 0.6349 0.6349 0.6726 0.6726 0.5251
0.5251 0.3544 0.3544 0.4139 0.4139 0.2798 0.3676 0.3676 0.2772 0.2772
0.3207 0.2940 0.2940 0.2585 0.1795 0.1795 0.2337 0.1876 0.0634 0.0456
0.0456 0.0146 0.1083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -637.14733682
-Hartree energ DENC = -2023.74380994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -285.19495728
PAW double counting = 3478792.07217101 -3478239.12520482
entropy T*S EENTRO = 0.00120879
eigenvalues EBANDS = -669.29928083
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 717.65057781 eV
energy without entropy = 717.64936902 energy(sigma->0) = 717.65017488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) :-0.1277471E+00 (-0.7878432E-01)
number of electron 136.0000000 magnetization 0.7568519
augmentation part -7.9867166 magnetization 0.1915560
Broyden mixing:
rms(total) = 0.49870E+02 rms(broyden)= 0.49870E+02
rms(prec ) = 0.49986E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4279
1.4910 1.1121 1.1121 0.7317 0.7317 0.6351 0.6351 0.6594 0.6594 0.5224
0.5224 0.3617 0.3617 0.4344 0.4344 0.2741 0.2741 0.3791 0.3791 0.2677
0.2677 0.3235 0.2920 0.2694 0.2474 0.2474 0.1783 0.1783 0.1882 0.0634
0.0455 0.0455 0.1084 0.1146
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -637.14733682
-Hartree energ DENC = -2023.83416713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -285.14291997
PAW double counting = 3521376.75630426 -3520823.83818213
entropy T*S EENTRO = 0.00127002
eigenvalues EBANDS = -669.35992520
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 717.52283073 eV
energy without entropy = 717.52156071 energy(sigma->0) = 717.52240739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 2384
total energy-change (2. order) : 0.2236372E+00 (-0.5417788E-02)
number of electron 136.0000000 magnetization 0.7575977
augmentation part -7.9843378 magnetization 0.2235301
Broyden mixing:
rms(total) = 0.49991E+02 rms(broyden)= 0.49991E+02
rms(prec ) = 0.50106E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4219
1.5043 1.1051 1.1051 0.7402 0.7402 0.6350 0.6350 0.6434 0.6434 0.5193
0.5193 0.3399 0.3399 0.3743 0.3743 0.4430 0.4430 0.3728 0.3728 0.2720
0.2720 0.3047 0.3047 0.2678 0.2473 0.2473 0.1789 0.1789 0.1882 0.0634
0.0455 0.0455 0.0951 0.0951 0.1083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -637.14733682
-Hartree energ DENC = -2023.86610677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -285.17110208
PAW double counting = 3514928.92825553 -3514376.00016006
entropy T*S EENTRO = -0.00043858
eigenvalues EBANDS = -669.08443101
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 717.74646790 eV
energy without entropy = 717.74690648 energy(sigma->0) = 717.74661410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.1169925E+01 (-0.7033348E-02)
number of electron 136.0000000 magnetization 0.7645519
augmentation part -7.9903367 magnetization 0.4610034
Broyden mixing:
rms(total) = 0.49191E+02 rms(broyden)= 0.49191E+02
rms(prec ) = 0.49303E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4159
1.5062 1.1034 1.1034 0.7415 0.7415 0.6344 0.6344 0.6379 0.6379 0.5165
0.5165 0.3627 0.3627 0.3632 0.3632 0.4359 0.4359 0.3812 0.3812 0.2878
0.2878 0.3065 0.3065 0.2636 0.2449 0.2449 0.1792 0.1792 0.1885 0.0634
0.1120 0.1120 0.1356 0.1083 0.0455 0.0455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -637.14733682
-Hartree energ DENC = -2024.36469739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -285.28346726
PAW double counting = 3476553.88465984 -3476000.91242402
entropy T*S EENTRO = -0.01060793
eigenvalues EBANDS = -667.33752079
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 718.91639333 eV
energy without entropy = 718.92700126 energy(sigma->0) = 718.91992930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.6415486E+00 (-0.5396249E-02)
number of electron 136.0000000 magnetization 0.7641752
augmentation part -8.0115831 magnetization 0.3283295
Broyden mixing:
rms(total) = 0.49524E+02 rms(broyden)= 0.49524E+02
rms(prec ) = 0.49639E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4162
1.5296 1.0836 1.0836 0.7281 0.7281 0.6354 0.6354 0.6242 0.6242 0.5521
0.5521 0.3591 0.3591 0.3636 0.3636 0.4495 0.4495 0.2870 0.3781 0.3781
0.2997 0.2997 0.3057 0.3057 0.2615 0.2448 0.2448 0.1797 0.1797 0.1892
0.1726 0.0634 0.1439 0.1439 0.0455 0.0455 0.1083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -637.14733682
-Hartree energ DENC = -2024.45798167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -285.16050089
PAW double counting = 3487978.02519541 -3487425.08947326
entropy T*S EENTRO = -0.00588974
eigenvalues EBANDS = -667.97695605
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 718.27484468 eV
energy without entropy = 718.28073442 energy(sigma->0) = 718.27680793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.1646487E+00 (-0.7389581E-03)
number of electron 136.0000000 magnetization 0.7639066
augmentation part -8.0138280 magnetization 0.3609809
Broyden mixing:
rms(total) = 0.49402E+02 rms(broyden)= 0.49402E+02
rms(prec ) = 0.49516E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4191
1.5176 1.0927 1.0927 0.7168 0.7168 0.6366 0.6366 0.6386 0.6386 0.5637
0.5637 0.4363 0.4641 0.4641 0.3613 0.3886 0.3886 0.3877 0.3877 0.2874
0.2874 0.3059 0.3059 0.2766 0.2766 0.2599 0.2505 0.2505 0.1796 0.1796
0.2078 0.1872 0.1580 0.1580 0.0634 0.0455 0.0455 0.1083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -637.14733682
-Hartree energ DENC = -2024.54381658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -285.18004592
PAW double counting = 3489964.71100254 -3489411.77060840
entropy T*S EENTRO = -0.00764983
eigenvalues EBANDS = -667.70983928
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 718.43949340 eV
energy without entropy = 718.44714323 energy(sigma->0) = 718.44204334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.2798331E+00 (-0.4901251E-03)
number of electron 136.0000000 magnetization 0.7691912
augmentation part -8.0169752 magnetization 0.3186174
Broyden mixing:
rms(total) = 0.49625E+02 rms(broyden)= 0.49625E+02
rms(prec ) = 0.49740E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4383
1.4722 1.0646 1.0646 0.7212 0.7212 0.7466 0.7466 0.6317 0.6317 0.6815
0.6815 0.4757 0.4757 0.4997 0.4997 0.3230 0.4873 0.4873 0.3100 0.3100
0.3985 0.3985 0.1796 0.1796 0.3091 0.3091 0.2727 0.2727 0.2581 0.2362
0.2362 0.2242 0.1878 0.1683 0.1683 0.0634 0.0455 0.0455 0.1083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -637.14733682
-Hartree energ DENC = -2024.48331857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -285.14912313
PAW double counting = 3494662.94156892 -3494110.01060040
entropy T*S EENTRO = -0.00470132
eigenvalues EBANDS = -668.07461606
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 718.15966031 eV
energy without entropy = 718.16436163 energy(sigma->0) = 718.16122741
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.5338126E-01 (-0.6431642E-03)
number of electron 136.0000000 magnetization 0.8020720
augmentation part -8.0187219 magnetization 0.3249941
Broyden mixing:
rms(total) = 0.49687E+02 rms(broyden)= 0.49687E+02
rms(prec ) = 0.49802E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4280
1.4742 1.0659 1.0659 0.7246 0.7246 0.7461 0.7461 0.6318 0.6318 0.6808
0.6808 0.5010 0.5010 0.4745 0.4745 0.4881 0.4881 0.3231 0.3978 0.3978
0.3097 0.3097 0.3088 0.3088 0.2725 0.2725 0.2581 0.2370 0.2370 0.1796
0.1796 0.2239 0.1878 0.1682 0.1682 0.0634 0.0455 0.0455 0.0161 0.1083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -637.14733682
-Hartree energ DENC = -2024.57972762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -285.14521578
PAW double counting = 3487713.45631973 -3487160.52449655
entropy T*S EENTRO = -0.00587319
eigenvalues EBANDS = -667.92841590
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 718.21304156 eV
energy without entropy = 718.21891476 energy(sigma->0) = 718.21499929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) : 0.2581598E+01 (-0.1216650E+00)
number of electron 136.0000002 magnetization 0.8022793
augmentation part -7.9461406 magnetization 0.9536895
Broyden mixing:
rms(total) = 0.46687E+02 rms(broyden)= 0.46687E+02
rms(prec ) = 0.46792E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4223
1.4734 1.0636 1.0636 0.7218 0.7218 0.7470 0.7470 0.6316 0.6316 0.6830
0.6830 0.4764 0.4764 0.5014 0.5014 0.4892 0.4892 0.3228 0.3972 0.3972
0.3111 0.3111 0.3082 0.3082 0.2725 0.2725 0.2582 0.2378 0.2378 0.1796
0.1796 0.2235 0.1877 0.1684 0.1684 0.1084 0.0634 0.0455 0.0455 0.1001
0.1083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -637.14733682
-Hartree energ DENC = -2025.04454817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -285.29841103
PAW double counting = 3477880.77404737 -3477327.79885338
entropy T*S EENTRO = 0.00552988
eigenvalues EBANDS = -664.78357596
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 720.79463959 eV
energy without entropy = 720.78910971 energy(sigma->0) = 720.79279630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) : 0.6365109E-02 (-0.8493831E-02)
number of electron 136.0000002 magnetization 0.7347606
augmentation part -7.9438007 magnetization 0.9039256
Broyden mixing:
rms(total) = 0.45974E+02 rms(broyden)= 0.45974E+02
rms(prec ) = 0.46081E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4121
1.4711 1.0635 1.0635 0.7286 0.7286 0.7483 0.7483 0.6317 0.6317 0.6869
0.6869 0.4733 0.4733 0.5006 0.5006 0.4884 0.4884 0.3234 0.3102 0.3102
0.3968 0.3968 0.1796 0.1796 0.3089 0.3089 0.2732 0.2732 0.2580 0.2364
0.2364 0.2244 0.1878 0.1683 0.1683 0.0634 0.0803 0.0803 0.0321 0.0455
0.0455 0.1083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -637.14733682
-Hartree energ DENC = -2025.03787109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -285.29837668
PAW double counting = 3477798.91894279 -3477245.94371345
entropy T*S EENTRO = 0.00685474
eigenvalues EBANDS = -664.78528248
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 720.80100470 eV
energy without entropy = 720.79414996 energy(sigma->0) = 720.79871978
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.4620602E+01 (-0.1564081E+00)
number of electron 136.0000003 magnetization 0.7608397
augmentation part -7.9001992 magnetization 0.7832996
Broyden mixing:
rms(total) = 0.41428E+02 rms(broyden)= 0.41428E+02
rms(prec ) = 0.41522E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4305
1.4957 1.0651 1.0651 0.7416 0.7416 0.7292 0.7292 0.6994 0.6994 0.6314
0.6314 0.5556 0.5556 0.4718 0.4718 0.4497 0.4631 0.4631 0.4552 0.4552
0.3266 0.3157 0.3157 0.3392 0.3392 0.3263 0.3263 0.1796 0.1796 0.2764
0.2764 0.2558 0.2248 0.2248 0.2283 0.1878 0.1707 0.1707 0.0634 0.0143
0.0455 0.0455 0.1083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -637.14733682
-Hartree energ DENC = -2025.14439193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -286.02556697
PAW double counting = 3392825.84489506 -3392272.60728357
entropy T*S EENTRO = -0.02205680
eigenvalues EBANDS = -659.56444043
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 725.42160623 eV
energy without entropy = 725.44366304 energy(sigma->0) = 725.42895850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) :-0.2252276E+01 (-0.3947037E-01)
number of electron 136.0000002 magnetization 0.7621893
augmentation part -7.9731269 magnetization 0.9648621
Broyden mixing:
rms(total) = 0.43039E+02 rms(broyden)= 0.43039E+02
rms(prec ) = 0.43142E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4297
1.4357 1.0790 1.0790 0.7283 0.7283 0.6996 0.7101 0.7101 0.7412 0.7412
0.6325 0.6325 0.5603 0.5603 0.4731 0.4731 0.3257 0.4661 0.4661 0.4599
0.4599 0.3169 0.3169 0.1796 0.1796 0.3204 0.3204 0.3183 0.3183 0.2705
0.2705 0.2264 0.2264 0.2498 0.2249 0.1878 0.1988 0.1704 0.1704 0.0634
0.0144 0.0455 0.0455 0.1083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -637.14733682
-Hartree energ DENC = -2025.61745185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -285.73889896
PAW double counting = 3389690.69182980 -3389137.54071069
entropy T*S EENTRO = -0.00647674
eigenvalues EBANDS = -661.55941255
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 723.16932988 eV
energy without entropy = 723.17580662 energy(sigma->0) = 723.17148879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.1195909E+01 (-0.2059723E-01)
number of electron 136.0000001 magnetization 0.4950063
augmentation part -8.0008990 magnetization 0.7373569
Broyden mixing:
rms(total) = 0.45125E+02 rms(broyden)= 0.45125E+02
rms(prec ) = 0.45229E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4104
1.8285 1.2388 0.8291 0.8291 0.7916 0.7916 0.4913 0.4913 0.5797 0.5797
0.6397 0.3097 0.3097 0.4293 0.4293 0.3614 0.3614 0.2952 0.2952 0.4414
0.4414 0.1376 0.3580 0.3580 0.3139 0.3139 0.3692 0.1949 0.1949 0.2989
0.2662 0.2662 0.0328 0.0412 0.0412 0.0081 0.0081 0.2089 0.1503 0.0890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -637.14733682
-Hartree energ DENC = -2025.22953933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -285.69225293
PAW double counting = 3343543.82175157 -3342990.65898910
entropy T*S EENTRO = 0.00721536
eigenvalues EBANDS = -663.21521564
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 721.97342081 eV
energy without entropy = 721.96620544 energy(sigma->0) = 721.97101569
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 2360
total energy-change (2. order) : 0.1338241E+02 (-0.2485292E+02)
number of electron 136.0000013 magnetization 0.5231715
augmentation part -7.5730561 magnetization -0.0542865
Broyden mixing:
rms(total) = 0.18865E+02 rms(broyden)= 0.18864E+02
rms(prec ) = 0.18976E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4106
1.8963 1.2870 0.8172 0.8172 0.7379 0.7379 0.4746 0.4746 0.5197 0.5197
0.4090 0.4090 0.5954 0.4752 0.4752 0.4660 0.4660 0.4659 0.4659 0.3442
0.3442 0.3513 0.3513 0.3344 0.3344 0.1964 0.1964 0.2589 0.2589 0.0620
0.0778 0.0778 0.0192 0.0366 0.0366 0.2559 0.2559 0.2109 0.0628 0.1524
0.1054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -637.14733682
-Hartree energ DENC = -2039.29532420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -289.84732984
PAW double counting = 1551779.11663216 -1551222.55999817
entropy T*S EENTRO = -0.02933248
eigenvalues EBANDS = -634.96926781
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 735.35583053 eV
energy without entropy = 735.38516301 energy(sigma->0) = 735.36560803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.1768016E+01 (-0.2240064E+01)
number of electron 136.0000015 magnetization 0.4208590
augmentation part -7.5206028 magnetization 0.0217083
Broyden mixing:
rms(total) = 0.16446E+02 rms(broyden)= 0.16446E+02
rms(prec ) = 0.16562E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4185
1.8757 1.2874 0.7581 0.7581 0.7911 0.7911 0.4741 0.4741 0.6191 0.6191
0.5379 0.5379 0.3697 0.3697 0.5800 0.5800 0.4486 0.4486 0.3948 0.3948
0.4112 0.4112 0.0915 0.3820 0.3125 0.3125 0.3233 0.3233 0.1948 0.1948
0.0529 0.0529 0.0204 0.0364 0.0364 0.2549 0.2549 0.1869 0.1869 0.2062
0.0833 0.1397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -637.14733682
-Hartree energ DENC = -2036.96656435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -289.92492745
PAW double counting = 1739996.72986334 -1739440.29669685
entropy T*S EENTRO = 0.00254852
eigenvalues EBANDS = -638.89685934
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 733.58781474 eV
energy without entropy = 733.58526622 energy(sigma->0) = 733.58696524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) : 0.4562277E+01 (-0.5632091E+00)
number of electron 136.0000013 magnetization 0.2643334
augmentation part -7.6311605 magnetization 0.4965066
Broyden mixing:
rms(total) = 0.16712E+02 rms(broyden)= 0.16712E+02
rms(prec ) = 0.16815E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4289
1.8525 1.2891 0.9116 0.9116 0.6892 0.6892 0.7014 0.7014 0.5111 0.4705
0.5942 0.5942 0.3752 0.3752 0.5705 0.5705 0.4643 0.4643 0.4626 0.4626
0.4299 0.3892 0.3892 0.3118 0.3118 0.3356 0.3356 0.0884 0.1898 0.1898
0.0535 0.0535 0.0206 0.0365 0.0365 0.2854 0.2585 0.2585 0.1911 0.1911
0.2100 0.0819 0.1335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -637.14733682
-Hartree energ DENC = -2042.17380359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -289.12818490
PAW double counting = 2219523.38759561 -2218967.26767595
entropy T*S EENTRO = -0.01537685
eigenvalues EBANDS = -629.59291310
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 738.15009209 eV
energy without entropy = 738.16546894 energy(sigma->0) = 738.15521770
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.2169443E+01 (-0.3529793E+00)
number of electron 136.0000011 magnetization 0.1837012
augmentation part -7.7068982 magnetization 0.8277845
Broyden mixing:
rms(total) = 0.18076E+02 rms(broyden)= 0.18076E+02
rms(prec ) = 0.18175E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4400
1.8942 1.3481 1.1658 1.1658 0.6934 0.6934 0.7402 0.7402 0.4722 0.4722
0.6095 0.6095 0.4747 0.4747 0.3532 0.3532 0.5522 0.5522 0.4822 0.4822
0.4168 0.4168 0.4179 0.2400 0.2400 0.3367 0.3367 0.3533 0.0883 0.1831
0.1831 0.0208 0.0507 0.0507 0.0352 0.0352 0.2709 0.2709 0.2054 0.2054
0.0854 0.2403 0.1469 0.2013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -637.14733682
-Hartree energ DENC = -2050.12588461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -288.24758032
PAW double counting = 2878655.98580869 -2878100.06195541
entropy T*S EENTRO = -0.02942290
eigenvalues EBANDS = -624.48076674
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 735.98064958 eV
energy without entropy = 736.01007248 energy(sigma->0) = 735.99045721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 2216
total energy-change (2. order) :-0.1722399E+01 (-0.9942901E-01)
number of electron 136.0000011 magnetization 0.5051926
augmentation part -7.7253003 magnetization 1.2732608
Broyden mixing:
rms(total) = 0.20190E+02 rms(broyden)= 0.20190E+02
rms(prec ) = 0.20289E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4230
2.2290 1.0173 1.0173 0.6731 0.6731 0.7068 0.7068 0.4962 0.4962 0.6667
0.6667 0.5821 0.5471 0.5471 0.3315 0.3315 0.3711 0.3711 0.3957 0.3957
0.4166 0.3885 0.3885 0.1339 0.1339 0.2987 0.2987 0.1947 0.1947 0.2542
0.2392 0.2392 0.1751 0.0504 0.1287 0.0853 0.0359 0.0359 0.0060 0.0016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -637.14733682
-Hartree energ DENC = -2051.94605991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -287.89190963
PAW double counting = 3165204.84873212 -3164648.96279383
entropy T*S EENTRO = -0.03966802
eigenvalues EBANDS = -624.69050100
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 734.25825060 eV
energy without entropy = 734.29791862 energy(sigma->0) = 734.27147327
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) : 0.9708405E+01 (-0.1376130E+01)
number of electron 136.0000010 magnetization 0.5408101
augmentation part -7.7814753 magnetization 0.4583608
Broyden mixing:
rms(total) = 0.17218E+02 rms(broyden)= 0.17217E+02
rms(prec ) = 0.17246E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4171
2.2229 1.2574 0.7177 0.7177 0.6742 0.6742 0.5471 0.6633 0.6633 0.7044
0.7044 0.3933 0.5429 0.5429 0.3255 0.3255 0.4094 0.4094 0.3654 0.3654
0.4003 0.3899 0.3899 0.3448 0.3448 0.0865 0.0946 0.0946 0.2543 0.2543
0.0073 0.0305 0.0305 0.0850 0.0850 0.2467 0.2152 0.2152 0.0616 0.1270
0.1155
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -637.14733682
-Hartree energ DENC = -2040.41209405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -288.59919559
PAW double counting = 2840145.98755181 -2839590.43036296
entropy T*S EENTRO = -0.01421823
eigenvalues EBANDS = -625.50547670
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 743.96665516 eV
energy without entropy = 743.98087339 energy(sigma->0) = 743.97139457
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.6149496E+00 (-0.1320124E+01)
number of electron 136.0000010 magnetization 0.3812078
augmentation part -7.6765472 magnetization 0.1858235
Broyden mixing:
rms(total) = 0.23065E+02 rms(broyden)= 0.23065E+02
rms(prec ) = 0.23080E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4217
2.2790 1.1452 0.7477 0.7477 0.7365 0.7365 0.7558 0.7558 0.4124 0.4460
0.4460 0.6750 0.6750 0.5081 0.5081 0.2139 0.2139 0.4179 0.4179 0.3181
0.3181 0.2248 0.2248 0.3855 0.3855 0.3972 0.3456 0.3456 0.3058 0.3058
0.0354 0.0185 0.0185 0.0311 0.0311 0.1961 0.1961 0.2101 0.2101 0.0746
0.1671 0.1261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -637.14733682
-Hartree energ DENC = -2036.51469630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -288.75676575
PAW double counting = 2771595.32456385 -2771039.73183064
entropy T*S EENTRO = -0.00870919
eigenvalues EBANDS = -629.90130728
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 743.35170555 eV
energy without entropy = 743.36041475 energy(sigma->0) = 743.35460862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) :-0.4425402E+00 (-0.3472129E+00)
number of electron 136.0000009 magnetization 0.3414343
augmentation part -7.7548381 magnetization 0.1909588
Broyden mixing:
rms(total) = 0.25124E+02 rms(broyden)= 0.25123E+02
rms(prec ) = 0.25139E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4371
2.2735 0.8438 0.8438 1.1343 0.8025 0.8025 0.5297 0.5539 0.5539 0.6755
0.6755 0.7200 0.7200 0.4888 0.4888 0.5444 0.5444 0.3284 0.3284 0.1701
0.3878 0.3878 0.2888 0.2888 0.3976 0.3787 0.3787 0.3226 0.3226 0.0845
0.2734 0.2209 0.2209 0.1495 0.1495 0.0498 0.0306 0.0306 0.0185 0.0185
0.0742 0.1484 0.1484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -637.14733682
-Hartree energ DENC = -2033.55452186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -288.94709815
PAW double counting = 2646390.75571730 -2645835.11574496
entropy T*S EENTRO = -0.02440064
eigenvalues EBANDS = -633.14523724
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 742.90916531 eV
energy without entropy = 742.93356595 energy(sigma->0) = 742.91729886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.5242636E+00 (-0.1888714E+00)
number of electron 136.0000008 magnetization 0.2911143
augmentation part -7.7310944 magnetization 0.2715192
Broyden mixing:
rms(total) = 0.27700E+02 rms(broyden)= 0.27700E+02
rms(prec ) = 0.27714E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4477
2.2592 1.0128 1.0128 1.1632 1.0226 0.7711 0.7711 0.5822 0.5822 0.4455
0.6338 0.6338 0.6308 0.5422 0.5422 0.5096 0.5096 0.4217 0.4217 0.3340
0.3340 0.1629 0.1629 0.4043 0.4043 0.2622 0.2622 0.3591 0.3358 0.3358
0.2977 0.2977 0.1683 0.1683 0.2283 0.2283 0.0384 0.0313 0.0313 0.0154
0.0154 0.0716 0.1202 0.1596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -637.14733682
-Hartree energ DENC = -2035.12855964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -288.70713595
PAW double counting = 2609837.82053425 -2609282.39823273
entropy T*S EENTRO = -0.03006639
eigenvalues EBANDS = -632.11208873
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 742.38490169 eV
energy without entropy = 742.41496808 energy(sigma->0) = 742.39492382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 2352
total energy-change (2. order) :-0.1983179E+00 (-0.5915103E-01)
number of electron 136.0000009 magnetization 0.2550554
augmentation part -7.6961589 magnetization 0.3081287
Broyden mixing:
rms(total) = 0.27922E+02 rms(broyden)= 0.27922E+02
rms(prec ) = 0.27937E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4311
2.4927 0.8500 0.8500 1.2375 0.7349 0.7349 0.6851 0.6851 0.3261 0.6296
0.6296 0.6590 0.5014 0.5014 0.2661 0.2661 0.3966 0.3966 0.5146 0.4081
0.4081 0.4216 0.4216 0.2452 0.2452 0.1218 0.1218 0.0403 0.0135 0.0135
0.0323 0.0323 0.0663 0.0663 0.2845 0.1018 0.1864 0.1864 0.2466 0.2239
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -637.14733682
-Hartree energ DENC = -2034.98193303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -288.64110343
PAW double counting = 2631617.61219526 -2631062.26648471
entropy T*S EENTRO = -0.03071829
eigenvalues EBANDS = -632.44582292
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 742.18658376 eV
energy without entropy = 742.21730204 energy(sigma->0) = 742.19682319
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 61) ---------------------------------------
eigenvalue-minimisations : 2272
total energy-change (2. order) :-0.2612897E+01 (-0.4679484E+00)
number of electron 136.0000009 magnetization 0.2507194
augmentation part -7.6641820 magnetization 0.2141446
Broyden mixing:
rms(total) = 0.29144E+02 rms(broyden)= 0.29144E+02
rms(prec ) = 0.29170E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4293
2.4946 1.0234 1.0234 1.2675 0.7662 0.7662 0.6101 0.6101 0.6302 0.6302
0.6804 0.5044 0.5044 0.5305 0.2391 0.3095 0.3095 0.4212 0.4212 0.3587
0.3587 0.4049 0.4049 0.2526 0.2526 0.3060 0.2663 0.2249 0.2068 0.2068
0.1100 0.1100 0.0535 0.1046 0.0801 0.0410 0.0410 0.0353 0.0353 0.0046
0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -637.14733682
-Hartree energ DENC = -2030.94980349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -288.07856350
PAW double counting = 2720520.32972114 -2719965.47593665
entropy T*S EENTRO = -0.03254199
eigenvalues EBANDS = -639.15963917
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 739.57368721 eV
energy without entropy = 739.60622921 energy(sigma->0) = 739.58453455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 62) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.1770123E+00 (-0.1550739E+00)
number of electron 136.0000009 magnetization 0.4839315
augmentation part -7.6586197 magnetization 0.5950000
Broyden mixing:
rms(total) = 0.31491E+02 rms(broyden)= 0.31491E+02
rms(prec ) = 0.31513E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4308
2.5745 1.0059 1.0059 1.2570 0.7588 0.7588 0.4635 0.4635 0.6448 0.6448
0.5753 0.5753 0.2860 0.6225 0.4750 0.4750 0.5298 0.4148 0.4148 0.1532
0.1532 0.3918 0.3918 0.3393 0.3393 0.3354 0.2302 0.2302 0.1219 0.1219
0.0258 0.0258 0.0098 0.0351 0.0351 0.0791 0.0791 0.1076 0.2719 0.2298
0.2298 0.2098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -637.14733682
-Hartree energ DENC = -2031.69148102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -288.11087373
PAW double counting = 2782928.33585587 -2782373.42257201
entropy T*S EENTRO = -0.03004731
eigenvalues EBANDS = -638.27063318
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 739.75069950 eV
energy without entropy = 739.78074681 energy(sigma->0) = 739.76071527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 63) ---------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.4039520E+00 (-0.2750477E+00)
number of electron 136.0000010 magnetization 0.5570695
augmentation part -7.7120165 magnetization 0.2095992
Broyden mixing:
rms(total) = 0.31640E+02 rms(broyden)= 0.31640E+02
rms(prec ) = 0.31661E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4337
2.5868 1.3179 0.9702 0.9702 0.7491 0.7491 0.7077 0.7077 0.6590 0.6590
0.4467 0.4467 0.6975 0.3307 0.5008 0.5008 0.5337 0.3973 0.3973 0.1515
0.1515 0.3983 0.2221 0.2221 0.2969 0.2969 0.3439 0.3439 0.1489 0.1489
0.2944 0.2944 0.0400 0.0106 0.0106 0.0366 0.0366 0.0713 0.0713 0.1223
0.1973 0.1973 0.2124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -637.14733682
-Hartree energ DENC = -2027.46276570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -288.09569104
PAW double counting = 2786971.33921411 -2786416.29083975
entropy T*S EENTRO = -0.01120170
eigenvalues EBANDS = -642.26451531
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 740.15465147 eV
energy without entropy = 740.16585317 energy(sigma->0) = 740.15838537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 64) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.1368569E+00 (-0.8298891E-01)
number of electron 136.0000010 magnetization 0.4849275
augmentation part -7.6655866 magnetization 0.1817816
Broyden mixing:
rms(total) = 0.32756E+02 rms(broyden)= 0.32756E+02
rms(prec ) = 0.32775E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4322
2.5056 1.3458 1.0674 1.0674 0.7366 0.7366 0.5002 0.5002 0.6956 0.6375
0.5938 0.5938 0.5390 0.5390 0.5559 0.5559 0.3621 0.3621 0.2730 0.4221
0.4221 0.3869 0.3869 0.3723 0.2767 0.2767 0.2954 0.2954 0.2041 0.2041
0.1314 0.1314 0.2217 0.1881 0.1249 0.1249 0.0649 0.1128 0.0290 0.0290
0.0039 0.0389 0.0389 0.0669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -637.14733682
-Hartree energ DENC = -2025.42722224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -288.16714647
PAW double counting = 2725872.11905206 -2725317.06144640
entropy T*S EENTRO = -0.01262872
eigenvalues EBANDS = -644.09955070
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 740.29150841 eV
energy without entropy = 740.30413713 energy(sigma->0) = 740.29571798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 65) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) : 0.1177990E+01 (-0.7802343E-01)
number of electron 136.0000010 magnetization -0.0832525
augmentation part -7.7008672 magnetization -0.4597007
Broyden mixing:
rms(total) = 0.31496E+02 rms(broyden)= 0.31496E+02
rms(prec ) = 0.31511E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4187
2.4119 1.0167 1.0167 0.9303 0.7521 0.7521 0.7962 0.6355 0.6355 0.4306
0.4306 0.5255 0.5255 0.4909 0.3736 0.3736 0.4266 0.4266 0.3772 0.3772
0.1907 0.1907 0.1921 0.1921 0.2825 0.2825 0.2587 0.2587 0.2960 0.2651
0.1254 0.1254 0.1293 0.0431 0.0431 0.0127 0.0320 0.0320 0.0588 0.0321
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -637.14733682
-Hartree energ DENC = -2027.47449831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -288.35791326
PAW double counting = 2714512.15322524 -2713956.89784933
entropy T*S EENTRO = -0.01258792
eigenvalues EBANDS = -640.88132893
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 741.46949836 eV
energy without entropy = 741.48208628 energy(sigma->0) = 741.47369433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 66) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) : 0.2106294E+01 (-0.8929100E+00)
number of electron 136.0000009 magnetization -0.4818548
augmentation part -7.6780140 magnetization 0.1973521
Broyden mixing:
rms(total) = 0.28642E+02 rms(broyden)= 0.28642E+02
rms(prec ) = 0.28658E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4358
2.3175 1.4638 1.0263 1.0263 0.9194 0.7727 0.7727 0.7818 0.5399 0.5399
0.4881 0.4881 0.3992 0.3992 0.3300 0.5106 0.5106 0.5189 0.4146 0.3523
0.3523 0.2835 0.2835 0.1548 0.2453 0.2453 0.2984 0.2587 0.2587 0.1810
0.1810 0.1271 0.0770 0.0770 0.0742 0.0359 0.0356 0.0356 0.0499 0.0126
0.0297
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -637.14733682
-Hartree energ DENC = -2030.48144226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -288.54601190
PAW double counting = 2797390.97440353 -2796835.09880813
entropy T*S EENTRO = -0.03520042
eigenvalues EBANDS = -636.17759919
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 743.57579251 eV
energy without entropy = 743.61099294 energy(sigma->0) = 743.58752599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 67) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) : 0.8230940E+00 (-0.1128063E+01)
number of electron 136.0000009 magnetization -0.7298754
augmentation part -7.7516146 magnetization 1.1150652
Broyden mixing:
rms(total) = 0.26506E+02 rms(broyden)= 0.26506E+02
rms(prec ) = 0.26516E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4337
2.3484 1.4253 1.0027 1.0027 0.9469 0.7986 0.7986 0.7785 0.6008 0.6008
0.4801 0.4801 0.3116 0.3641 0.3641 0.5010 0.5010 0.5200 0.3402 0.3402
0.2013 0.2013 0.3863 0.3513 0.3513 0.2467 0.2467 0.2898 0.2478 0.2305
0.1622 0.1622 0.1679 0.0650 0.1263 0.0476 0.0476 0.0170 0.0295 0.0295
0.0509 0.0509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -637.14733682
-Hartree energ DENC = -2031.65820215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -287.76229133
PAW double counting = 2903960.40595671 -2903404.41363510
entropy T*S EENTRO = 0.01624420
eigenvalues EBANDS = -635.12963665
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 744.39888655 eV
energy without entropy = 744.38264235 energy(sigma->0) = 744.39347182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 68) ---------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) : 0.9766609E+00 (-0.4476638E+00)
number of electron 136.0000010 magnetization -0.7373887
augmentation part -7.8254163 magnetization 1.3122763
Broyden mixing:
rms(total) = 0.23999E+02 rms(broyden)= 0.23999E+02
rms(prec ) = 0.24011E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4304
2.1833 1.5549 1.0267 1.0267 0.8962 0.8962 0.6938 0.6938 0.4545 0.4545
0.6041 0.6041 0.3073 0.4342 0.4342 0.5018 0.5018 0.5118 0.2624 0.2624
0.2826 0.2826 0.3887 0.3887 0.3031 0.3031 0.3079 0.3079 0.2920 0.2369
0.1941 0.1941 0.1663 0.1663 0.0731 0.0246 0.0248 0.0248 0.0328 0.0328
0.0421 0.0519 0.0827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -637.14733682
-Hartree energ DENC = -2033.93111345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -286.23471295
PAW double counting = 2999904.60786756 -2999348.63798423
entropy T*S EENTRO = 0.01486656
eigenvalues EBANDS = -633.38382690
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 745.37554747 eV
energy without entropy = 745.36068090 energy(sigma->0) = 745.37059195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 69) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) :-0.2205441E+00 (-0.6495589E-01)
number of electron 136.0000010 magnetization -0.7242528
augmentation part -7.8349292 magnetization 1.2954764
Broyden mixing:
rms(total) = 0.23568E+02 rms(broyden)= 0.23568E+02
rms(prec ) = 0.23581E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4320
2.2916 1.2980 0.9091 0.9091 0.9980 0.9980 0.6946 0.6946 0.6058 0.6058
0.7106 0.4452 0.4452 0.4602 0.4602 0.3120 0.3048 0.3048 0.4584 0.4584
0.4866 0.4866 0.2792 0.2792 0.3528 0.3405 0.3405 0.2199 0.2199 0.2931
0.2442 0.2442 0.1580 0.1580 0.1627 0.0773 0.0402 0.0852 0.0366 0.0366
0.0540 0.0135 0.0135 0.0224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -637.14733682
-Hartree energ DENC = -2034.11226934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -286.39400228
PAW double counting = 2985620.27653487 -2985064.30131160
entropy T*S EENTRO = 0.01010544
eigenvalues EBANDS = -633.26450461
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 745.15500334 eV
energy without entropy = 745.14489790 energy(sigma->0) = 745.15163486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 70) ---------------------------------------
eigenvalue-minimisations : 2200
total energy-change (2. order) :-0.1092329E+00 (-0.1163766E-01)
number of electron 136.0000010 magnetization -0.8042485
augmentation part -7.8317445 magnetization 1.1749692
Broyden mixing:
rms(total) = 0.23607E+02 rms(broyden)= 0.23607E+02
rms(prec ) = 0.23620E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4301
2.2662 1.2791 1.2791 0.5482 0.7095 0.7095 0.7604 0.7604 0.7339 0.7339
0.3863 0.3863 0.5388 0.5388 0.6169 0.5150 0.5150 0.2515 0.4110 0.2707
0.2707 0.3529 0.3529 0.2340 0.2340 0.1714 0.1714 0.2561 0.2142 0.1647
0.1647 0.1110 0.1110 0.0159 0.0251 0.0251 0.0611 0.0162 0.0162 0.0235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -637.14733682
-Hartree energ DENC = -2033.96552869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -286.46553383
PAW double counting = 2968283.07293875 -2967727.10317851
entropy T*S EENTRO = 0.01073474
eigenvalues EBANDS = -633.44411287
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 745.04577047 eV
energy without entropy = 745.03503573 energy(sigma->0) = 745.04219222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 71) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.1515750E+01 (-0.5003849E+00)
number of electron 136.0000009 magnetization -0.7906184
augmentation part -7.8602969 magnetization 1.0883484
Broyden mixing:
rms(total) = 0.24096E+02 rms(broyden)= 0.24096E+02
rms(prec ) = 0.24111E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4223
2.2488 1.2227 1.2227 0.6396 0.7110 0.7110 0.7572 0.7572 0.4306 0.7398
0.7398 0.5424 0.5424 0.6448 0.5179 0.5179 0.2511 0.4582 0.2969 0.2969
0.3881 0.3881 0.1726 0.1726 0.2035 0.2035 0.2258 0.2258 0.0882 0.0882
0.2062 0.1582 0.1582 0.1089 0.1089 0.0517 0.0517 0.0235 0.0137 0.0137
0.0123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -637.14733682
-Hartree energ DENC = -2033.38037522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -286.02100231
PAW double counting = 2677305.58122369 -2676749.61228553
entropy T*S EENTRO = 0.02094352
eigenvalues EBANDS = -632.96743448
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 746.56152054 eV
energy without entropy = 746.54057702 energy(sigma->0) = 746.55453937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 72) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.7304865E-01 (-0.9226663E-01)
number of electron 136.0000009 magnetization -0.6695016
augmentation part -7.8649506 magnetization 1.0286744
Broyden mixing:
rms(total) = 0.24708E+02 rms(broyden)= 0.24708E+02
rms(prec ) = 0.24723E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4292
2.4159 1.4433 0.9668 0.9668 0.7224 0.7224 0.4981 0.4981 0.7871 0.7871
0.5403 0.5403 0.5667 0.5667 0.5805 0.5805 0.4503 0.3948 0.3948 0.2446
0.2914 0.2914 0.3036 0.3036 0.2430 0.2430 0.2096 0.2096 0.2063 0.1634
0.1634 0.1109 0.1109 0.1451 0.1038 0.1038 0.0531 0.0316 0.0316 0.0058
0.0181 0.0181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -637.14733682
-Hartree energ DENC = -2033.59596295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -285.98312540
PAW double counting = 2634619.88559490 -2634063.91969879
entropy T*S EENTRO = 0.02147934
eigenvalues EBANDS = -632.86026609
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 746.48847189 eV
energy without entropy = 746.46699256 energy(sigma->0) = 746.48131211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 73) ---------------------------------------
eigenvalue-minimisations : 2216
total energy-change (2. order) :-0.3106575E+00 (-0.1170673E+00)
number of electron 136.0000010 magnetization -0.7120673
augmentation part -7.8079371 magnetization 0.7845522
Broyden mixing:
rms(total) = 0.25536E+02 rms(broyden)= 0.25536E+02
rms(prec ) = 0.25548E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4370
2.4146 1.2139 1.0654 1.0654 0.6323 0.6323 0.7054 0.7054 0.7561 0.7561
0.5608 0.5608 0.6087 0.6087 0.5546 0.5546 0.3358 0.3358 0.4561 0.4561
0.2189 0.3100 0.3100 0.3407 0.3407 0.2147 0.2147 0.2445 0.2445 0.1518
0.1518 0.2089 0.1936 0.1936 0.1284 0.1284 0.0810 0.0389 0.0389 0.0111
0.0196 0.0196 0.0084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -637.14733682
-Hartree energ DENC = -2031.72595193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -286.56212187
PAW double counting = 2496455.29021394 -2495899.26116657
entropy T*S EENTRO = 0.02308706
eigenvalues EBANDS = -634.52669714
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 746.17781437 eV
energy without entropy = 746.15472731 energy(sigma->0) = 746.17011868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 74) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) : 0.1542629E+00 (-0.1928833E-01)
number of electron 136.0000010 magnetization -0.8193597
augmentation part -7.8090719 magnetization 0.7540185
Broyden mixing:
rms(total) = 0.24734E+02 rms(broyden)= 0.24734E+02
rms(prec ) = 0.24747E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4501
2.4538 1.2249 0.8686 0.8686 1.0203 1.0203 0.7216 0.7216 0.5295 0.6927
0.6927 0.6962 0.6962 0.5720 0.5720 0.5647 0.5208 0.5208 0.4040 0.4040
0.3338 0.3338 0.2105 0.2105 0.3337 0.3337 0.2251 0.2251 0.1939 0.1939
0.2402 0.2402 0.2073 0.1835 0.1835 0.1120 0.1120 0.0177 0.0305 0.0305
0.0476 0.0192 0.0192 0.0033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -637.14733682
-Hartree energ DENC = -2031.81532189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -286.37645881
PAW double counting = 2518217.46337436 -2517661.43535801
entropy T*S EENTRO = 0.02372651
eigenvalues EBANDS = -634.46833577
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 746.33207727 eV
energy without entropy = 746.30835076 energy(sigma->0) = 746.32416843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 75) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.6565107E+00 (-0.8417923E-01)
number of electron 136.0000011 magnetization -1.1004593
augmentation part -7.8324822 magnetization 0.6506904
Broyden mixing:
rms(total) = 0.24527E+02 rms(broyden)= 0.24527E+02
rms(prec ) = 0.24540E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4178
2.2351 1.0746 0.6952 0.6952 0.9176 0.9176 0.7080 0.7080 0.5036 0.5036
0.6296 0.6296 0.5077 0.5077 0.5361 0.5361 0.5221 0.2369 0.2369 0.2764
0.2764 0.3684 0.3320 0.3320 0.2412 0.2412 0.2426 0.0684 0.1397 0.1397
0.1803 0.1519 0.0855 0.0855 0.0810 0.0810 0.0183 0.0570 0.0004 0.0120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -637.14733682
-Hartree energ DENC = -2032.03679433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -285.89563020
PAW double counting = 2550229.54120115 -2549673.52607850
entropy T*S EENTRO = 0.02944993
eigenvalues EBANDS = -634.06401097
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 746.98858795 eV
energy without entropy = 746.95913802 energy(sigma->0) = 746.97877131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 76) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) : 0.5298365E+01 (-0.1466917E+01)
number of electron 136.0000005 magnetization -1.0902897
augmentation part -8.0080621 magnetization 1.5452306
Broyden mixing:
rms(total) = 0.24299E+02 rms(broyden)= 0.24299E+02
rms(prec ) = 0.24317E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4226
2.2625 0.6983 0.6983 0.9156 0.9156 0.8317 0.8317 0.6031 0.6031 0.6675
0.6675 0.5842 0.5842 0.5161 0.5161 0.5026 0.4178 0.4178 0.3177 0.3177
0.2581 0.2581 0.3695 0.3695 0.3497 0.2329 0.2329 0.1727 0.1727 0.2389
0.0492 0.1793 0.0878 0.0878 0.0177 0.1488 0.0005 0.0104 0.0375 0.0703
0.1149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -637.14733682
-Hartree energ DENC = -2030.48699426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -282.04562263
PAW double counting = 2637729.90966810 -2637173.87743483
entropy T*S EENTRO = 0.02579035
eigenvalues EBANDS = -634.17890438
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 752.28695322 eV
energy without entropy = 752.26116287 energy(sigma->0) = 752.27835643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 77) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.2398702E+01 (-0.3337628E+00)
number of electron 136.0000011 magnetization -1.3338321
augmentation part -7.8624027 magnetization 0.7183941
Broyden mixing:
rms(total) = 0.23586E+02 rms(broyden)= 0.23586E+02
rms(prec ) = 0.23603E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4334
2.2844 0.7215 0.7215 0.7564 0.7564 0.9345 0.9345 0.8614 0.8614 0.6619
0.6619 0.6111 0.6111 0.2750 0.2750 0.3290 0.3290 0.4314 0.4314 0.4951
0.4951 0.4760 0.4760 0.4147 0.1897 0.1897 0.2276 0.2276 0.2610 0.2610
0.2492 0.1929 0.0919 0.0919 0.0397 0.1396 0.1107 0.0173 0.0597 0.0353
0.0005 0.0110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -637.14733682
-Hartree energ DENC = -2028.36426926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.38011664
PAW double counting = 2719971.38673197 -2719415.35876132
entropy T*S EENTRO = 0.01569997
eigenvalues EBANDS = -636.35148461
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 749.88825097 eV
energy without entropy = 749.87255100 energy(sigma->0) = 749.88301765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 78) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) : 0.1050652E+02 (-0.1349520E+01)
number of electron 136.0000008 magnetization -1.4827041
augmentation part -7.9284570 magnetization 0.8748436
Broyden mixing:
rms(total) = 0.22734E+02 rms(broyden)= 0.22734E+02
rms(prec ) = 0.22748E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4345
2.1679 1.0670 0.7843 0.7843 0.5787 0.5787 0.8488 0.8488 0.8304 0.6454
0.6454 0.7116 0.7116 0.5147 0.5147 0.3765 0.3765 0.3645 0.3645 0.4720
0.4720 0.4750 0.4750 0.2316 0.2316 0.4197 0.2230 0.2230 0.2595 0.2595
0.1239 0.1239 0.0517 0.1998 0.1998 0.1725 0.0221 0.0007 0.0093 0.0413
0.0540 0.1141 0.1141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -637.14733682
-Hartree energ DENC = -2024.96630461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -277.79952677
PAW double counting = 2900789.55734613 -2900233.56567515
entropy T*S EENTRO = 0.02268106
eigenvalues EBANDS = -635.79419686
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 760.39477466 eV
energy without entropy = 760.37209360 energy(sigma->0) = 760.38721431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 79) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.7546110E+01 (-0.5119355E+00)
number of electron 136.0000007 magnetization -1.4361073
augmentation part -7.9586141 magnetization 1.1572467
Broyden mixing:
rms(total) = 0.22625E+02 rms(broyden)= 0.22625E+02
rms(prec ) = 0.22639E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4522
2.1856 0.9274 0.9610 0.9610 1.1028 0.6972 0.6972 0.8357 0.8357 0.7674
0.7407 0.7407 0.3883 0.5631 0.5631 0.4520 0.4520 0.5377 0.5377 0.5016
0.5016 0.2450 0.2450 0.2918 0.2918 0.3856 0.3033 0.3033 0.2507 0.2507
0.2019 0.2019 0.2312 0.1810 0.0286 0.0286 0.0772 0.0772 0.1334 0.1058
0.0005 0.0124 0.0437 0.0587
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -637.14733682
-Hartree energ DENC = -2022.89778777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -273.00499469
PAW double counting = 2991016.58576844 -2990460.64272574
entropy T*S EENTRO = 0.02911608
eigenvalues EBANDS = -635.06894225
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 767.94088495 eV
energy without entropy = 767.91176887 energy(sigma->0) = 767.93117959
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 80) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.9547066E+01 (-0.6873630E+00)
number of electron 136.0000017 magnetization -1.1426378
augmentation part -7.6917907 magnetization 1.0528397
Broyden mixing:
rms(total) = 0.24090E+02 rms(broyden)= 0.24090E+02
rms(prec ) = 0.24104E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4370
2.2874 0.8301 0.8301 0.9679 0.8583 0.8583 0.8407 0.8407 0.6368 0.6368
0.5671 0.5671 0.4954 0.4954 0.5389 0.5389 0.4970 0.3772 0.3772 0.2639
0.2639 0.1809 0.1809 0.3799 0.3799 0.3327 0.2524 0.2524 0.0867 0.1648
0.1648 0.0898 0.0898 0.1300 0.1300 0.0374 0.0374 0.0094 0.0032 0.0106
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -637.14733682
-Hartree energ DENC = -2017.79328399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -280.32038628
PAW double counting = 2815002.78547695 -2814446.95423472
entropy T*S EENTRO = 0.00101947
eigenvalues EBANDS = -642.26522360
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 758.39381870 eV
energy without entropy = 758.39279923 energy(sigma->0) = 758.39347887
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 81) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.8759527E+01 (-0.1352012E+01)
number of electron 136.0000012 magnetization -1.1745943
augmentation part -7.8027865 magnetization 1.1935735
Broyden mixing:
rms(total) = 0.22224E+02 rms(broyden)= 0.22224E+02
rms(prec ) = 0.22240E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4304
2.2621 0.6926 0.6926 0.7426 0.7426 0.9528 0.8377 0.8377 0.7009 0.7009
0.7478 0.7478 0.3075 0.3591 0.3591 0.5424 0.5424 0.4989 0.4618 0.4618
0.1390 0.1390 0.2263 0.2263 0.3182 0.3182 0.3790 0.3664 0.3103 0.0924
0.0924 0.1800 0.1800 0.1405 0.1357 0.1357 0.0064 0.0064 0.0019 0.0183
0.0434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -637.14733682
-Hartree energ DENC = -2031.96321681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.63510812
PAW double counting = 3020029.70461122 -3019473.92176679
entropy T*S EENTRO = 0.00600022
eigenvalues EBANDS = -632.49667925
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 749.63429134 eV
energy without entropy = 749.62829112 energy(sigma->0) = 749.63229127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 82) ---------------------------------------
eigenvalue-minimisations : 1712
total energy-change (2. order) : 0.2021823E+00 (-0.3273933E+00)
number of electron 136.0000015 magnetization -1.2191863
augmentation part -7.7477895 magnetization 1.4291220
Broyden mixing:
rms(total) = 0.22510E+02 rms(broyden)= 0.22510E+02
rms(prec ) = 0.22522E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4577
2.2961 1.0240 1.0240 1.0579 0.9164 0.9164 0.9415 0.6332 0.6332 0.7302
0.7302 0.6268 0.6268 0.6173 0.6173 0.2107 0.5331 0.4291 0.4291 0.2912
0.2912 0.2279 0.2279 0.4114 0.4114 0.3667 0.2990 0.2990 0.3063 0.1230
0.1230 0.1635 0.1635 0.0806 0.0806 0.1378 0.1378 0.0153 0.0036 0.0029
0.0338 0.0338
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -637.14733682
-Hartree energ DENC = -2027.44088396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.44835917
PAW double counting = 2895069.97168451 -2894514.14810118
entropy T*S EENTRO = 0.01117322
eigenvalues EBANDS = -637.04949071
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 749.83647359 eV
energy without entropy = 749.82530037 energy(sigma->0) = 749.83274918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 83) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.3722383E+00 (-0.2318432E+00)
number of electron 136.0000015 magnetization -1.3601975
augmentation part -7.7409957 magnetization 1.4722819
Broyden mixing:
rms(total) = 0.22126E+02 rms(broyden)= 0.22126E+02
rms(prec ) = 0.22140E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4587
2.3070 1.1665 1.1665 1.0209 1.0209 0.9472 0.8037 0.8037 0.5501 0.5501
0.3721 0.6812 0.6812 0.5034 0.5034 0.5715 0.5715 0.5368 0.5368 0.3157
0.3157 0.2286 0.2286 0.4113 0.4113 0.3189 0.3189 0.3237 0.3237 0.1130
0.1130 0.0807 0.0807 0.2309 0.1103 0.1103 0.0122 0.0009 0.0024 0.0780
0.0780 0.1114 0.1114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -637.14733682
-Hartree energ DENC = -2030.02559400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -283.88804554
PAW double counting = 2901290.30146523 -2900734.42731053
entropy T*S EENTRO = 0.01783014
eigenvalues EBANDS = -634.71008431
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 750.20871186 eV
energy without entropy = 750.19088172 energy(sigma->0) = 750.20276848
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 84) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.2337534E+01 (-0.1025719E+01)
number of electron 136.0000012 magnetization -1.8059688
augmentation part -7.7456423 magnetization 1.7857817
Broyden mixing:
rms(total) = 0.21169E+02 rms(broyden)= 0.21169E+02
rms(prec ) = 0.21182E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4788
2.2964 1.3418 1.1737 1.1737 0.8642 0.8642 0.5293 0.5990 0.5990 0.9311
0.9311 0.6388 0.6388 0.6748 0.6748 0.5734 0.5734 0.5304 0.4944 0.4944
0.1477 0.3573 0.3573 0.2764 0.2764 0.2324 0.2324 0.3682 0.3394 0.3394
0.2818 0.2818 0.0861 0.0861 0.2174 0.1571 0.1571 0.1423 0.0341 0.0398
0.0398 0.0155 0.0033 0.0024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -637.14733682
-Hartree energ DENC = -2031.52783701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -281.99693040
PAW double counting = 3070698.53403515 -3070142.76051385
entropy T*S EENTRO = 0.01698348
eigenvalues EBANDS = -632.65994249
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 752.54624575 eV
energy without entropy = 752.52926227 energy(sigma->0) = 752.54058459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 85) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) : 0.1309744E+02 (-0.2610790E+01)
number of electron 136.0000009 magnetization -2.0531162
augmentation part -7.7962980 magnetization 2.8223532
Broyden mixing:
rms(total) = 0.21079E+02 rms(broyden)= 0.21078E+02
rms(prec ) = 0.21089E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4807
2.1728 2.1728 1.0494 1.0494 1.0552 0.9181 0.8639 0.8639 0.6319 0.6319
0.4845 0.4845 0.5685 0.5685 0.3540 0.3540 0.5053 0.5053 0.2334 0.2334
0.3179 0.3179 0.3599 0.3599 0.3980 0.3630 0.2473 0.2473 0.0971 0.2053
0.1301 0.1301 0.0131 0.0002 0.0047 0.0670 0.0670 0.0495 0.0760 0.0760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -637.14733682
-Hartree energ DENC = -2034.41680328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -272.79603159
PAW double counting = 3354745.83081380 -3354190.25949273
entropy T*S EENTRO = -0.00554227
eigenvalues EBANDS = -625.64970482
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 765.64368997 eV
energy without entropy = 765.64923224 energy(sigma->0) = 765.64553739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 86) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.6139376E+01 (-0.1441499E+01)
number of electron 136.0000008 magnetization -2.0784077
augmentation part -7.7579555 magnetization 3.3127673
Broyden mixing:
rms(total) = 0.22605E+02 rms(broyden)= 0.22605E+02
rms(prec ) = 0.22614E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4861
2.1611 2.1611 1.0838 1.0838 1.0613 0.8932 0.8932 0.9154 0.5550 0.5550
0.6735 0.6735 0.3712 0.3712 0.5575 0.5575 0.5183 0.5183 0.2196 0.2196
0.4153 0.3942 0.3942 0.3506 0.3506 0.2942 0.2942 0.2384 0.2384 0.2236
0.0338 0.0338 0.1284 0.1284 0.0003 0.0043 0.0739 0.0739 0.0502 0.0827
0.0827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -637.14733682
-Hartree energ DENC = -2033.16252336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -268.59609779
PAW double counting = 3327368.48641782 -3326812.94234014
entropy T*S EENTRO = 0.02595921
eigenvalues EBANDS = -624.96880083
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 771.78306579 eV
energy without entropy = 771.75710658 energy(sigma->0) = 771.77441272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 87) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) :-0.4446859E+01 (-0.2994682E+00)
number of electron 136.0000008 magnetization -1.9849998
augmentation part -7.7011312 magnetization 3.2043714
Broyden mixing:
rms(total) = 0.23896E+02 rms(broyden)= 0.23896E+02
rms(prec ) = 0.23904E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4928
2.0546 2.0546 1.3823 1.0988 1.0988 0.9004 0.9004 0.9276 0.7149 0.7149
0.4043 0.4043 0.6142 0.6142 0.4946 0.4946 0.2824 0.2824 0.5134 0.5134
0.3422 0.3422 0.2281 0.2281 0.4009 0.4009 0.3887 0.3013 0.3013 0.2871
0.1591 0.1591 0.1682 0.1682 0.0185 0.0788 0.0788 0.0003 0.0047 0.0451
0.0451 0.0870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -637.14733682
-Hartree energ DENC = -2034.01240963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -271.53900564
PAW double counting = 3343616.61982512 -3343061.09318287
entropy T*S EENTRO = 0.02440592
eigenvalues EBANDS = -625.60387655
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 767.33620723 eV
energy without entropy = 767.31180131 energy(sigma->0) = 767.32807192
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 88) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.4986657E+00 (-0.2485978E+00)
number of electron 136.0000009 magnetization -1.9847673
augmentation part -7.6956325 magnetization 3.0545381
Broyden mixing:
rms(total) = 0.24034E+02 rms(broyden)= 0.24034E+02
rms(prec ) = 0.24042E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4987
2.2611 1.5915 1.5915 1.0714 1.0714 0.9417 0.8958 0.8958 0.6784 0.6784
0.5706 0.5706 0.6510 0.6510 0.5976 0.5976 0.5776 0.5776 0.2608 0.2608
0.1490 0.3402 0.3402 0.4160 0.4160 0.3652 0.3652 0.3044 0.3044 0.2231
0.2231 0.2413 0.1588 0.1588 0.0289 0.1002 0.1002 0.0022 0.0000 0.0092
0.0639 0.0639 0.0757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -637.14733682
-Hartree energ DENC = -2029.61757080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -272.45475570
PAW double counting = 3212603.25236942 -3212047.66337750
entropy T*S EENTRO = 0.01573182
eigenvalues EBANDS = -629.63530664
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 766.83754149 eV
energy without entropy = 766.82180966 energy(sigma->0) = 766.83229755
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 89) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.7788416E-02 (-0.2396596E-01)
number of electron 136.0000009 magnetization -1.9948031
augmentation part -7.6890258 magnetization 3.0514723
Broyden mixing:
rms(total) = 0.23863E+02 rms(broyden)= 0.23863E+02
rms(prec ) = 0.23871E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4998
2.2753 1.5612 1.5612 1.1181 1.1181 1.0786 0.7478 0.7478 0.8903 0.8903
0.7757 0.5765 0.5765 0.6012 0.6012 0.5679 0.5679 0.2693 0.2693 0.1436
0.1436 0.4827 0.3713 0.3713 0.2777 0.2777 0.2780 0.2780 0.4064 0.4064
0.3452 0.3452 0.1870 0.1870 0.1794 0.1148 0.1148 0.0899 0.0899 0.0137
0.0002 0.0125 0.0345 0.0468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -637.14733682
-Hartree energ DENC = -2029.37356184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -272.48670916
PAW double counting = 3213726.34938089 -3213170.75531012
entropy T*S EENTRO = 0.01465826
eigenvalues EBANDS = -629.85915582
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 766.82975307 eV
energy without entropy = 766.81509482 energy(sigma->0) = 766.82486699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 90) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.4202762E+00 (-0.7610699E-02)
number of electron 136.0000009 magnetization 0.7385690
augmentation part -7.6881508 magnetization 5.7709176
Broyden mixing:
rms(total) = 0.23917E+02 rms(broyden)= 0.23917E+02
rms(prec ) = 0.23925E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5098
2.1281 1.4167 1.2150 1.2150 0.9872 0.9872 0.6591 0.6591 0.7812 0.7812
0.6935 0.6760 0.6760 0.2169 0.2169 0.5708 0.5708 0.4678 0.4678 0.4905
0.4905 0.2184 0.2184 0.2994 0.2994 0.4017 0.4017 0.3133 0.3133 0.0506
0.0506 0.0105 0.0913 0.0913 0.0569 0.3418 0.2994 0.1927 0.1927 0.1803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -637.14733682
-Hartree energ DENC = -2029.14402064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -272.19336389
PAW double counting = 3205929.45216759 -3205373.86365019
entropy T*S EENTRO = 0.01502963
eigenvalues EBANDS = -629.95658408
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 767.25002928 eV
energy without entropy = 767.23499965 energy(sigma->0) = 767.24501941
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 91) ---------------------------------------
-----------------------------------------------------------------------------
| |
| 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 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
-----------------------------------------------------------------------------