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 20:25:35
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 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 0.584 0.596 0.353-
2 0.402 0.059 0.328- 6 0.95 22 1.44
3 0.474 0.147 0.872- 4 2.33 13 2.62
4 0.181 0.150 0.929- 3 2.33
5 0.489 0.471 0.595- 9 1.81 10 2.04
6 0.405 0.101 0.287- 2 0.95 22 1.91 13 2.62
7 0.565 0.467 0.201- 21 2.10
8 0.186 0.134 0.543-
9 0.648 0.403 0.591- 5 1.81 21 2.53
10 0.266 0.416 0.617- 29 1.94 5 2.04 28 2.14
11 0.719 0.958 0.679- 23 0.36 30 1.45
12 0.852 0.307 0.091- 34 1.48
13 0.582 0.152 0.101- 18 1.53 3 2.62 6 2.62
14 0.875 0.873 0.265- 26 1.86 32 1.98 25 2.27
15 0.435 0.577 0.903- 16 1.21
16 0.324 0.563 0.827- 15 1.21
17 0.466 0.798 0.439-
18 0.725 0.177 0.188- 13 1.53
19 0.609 0.818 0.759-
20 0.853 0.173 0.856-
21 0.674 0.424 0.361- 7 2.10 9 2.53
22 0.424 0.010 0.231- 2 1.44 6 1.91
23 0.703 0.975 0.678- 11 0.36 30 1.37
24 0.292 0.017 0.827-
25 0.955 0.978 0.200- 26 1.42 14 2.27
26 0.790 0.962 0.252- 25 1.42 14 1.86 32 2.20
27 0.202 0.784 0.139-
28 0.312 0.381 0.801- 10 2.14
29 0.088 0.482 0.575- 10 1.94
30 0.862 0.005 0.700- 23 1.37 11 1.45
31 0.471 0.320 0.006-
32 0.770 0.902 0.423- 14 1.98 26 2.20
33 0.983 0.384 0.250-
34 0.858 0.382 0.100- 12 1.48
35 0.831 0.434 0.812-
-----------------------------------------------------------------------------
| |
| 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)
0.583678740 0.595810230 0.353337780
0.402433010 0.058834020 0.328399000
0.474189320 0.146950840 0.872259660
0.181233030 0.150241550 0.928546190
0.489412900 0.470694000 0.595438760
0.404698870 0.101322170 0.287011430
0.565305190 0.467379880 0.200763140
0.185701530 0.133570720 0.543138880
0.648348460 0.402955580 0.590560960
0.265852470 0.415936610 0.617138080
0.718820350 0.957735960 0.679032190
0.851510790 0.307459040 0.090696860
0.581834750 0.151791930 0.101469760
0.875063780 0.873021350 0.264717440
0.434752140 0.577321420 0.902883200
0.324301480 0.562870050 0.827076300
0.466154250 0.797828940 0.439061020
0.724996360 0.177365710 0.188291850
0.608784770 0.818094190 0.758525090
0.852975040 0.172987780 0.856117330
0.673595820 0.424287940 0.360750870
0.423644660 0.009642880 0.230738280
0.703322680 0.975229690 0.678483760
0.292351410 0.017252350 0.826889010
0.954860940 0.978316960 0.199532660
0.790331910 0.961547830 0.252249850
0.202299050 0.784314960 0.138944480
0.311933730 0.380807200 0.800816890
0.087520380 0.482426700 0.575364690
0.861714250 0.004980090 0.699577530
0.470870070 0.320439070 0.006300910
0.770322090 0.902145230 0.423322780
0.983485870 0.383649000 0.249665740
0.858215640 0.382481310 0.099537480
0.830894480 0.433984340 0.811795740
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)
0.58367874 0.59581023 0.35333778
0.40243301 0.05883402 0.32839900
0.47418932 0.14695084 0.87225966
0.18123303 0.15024155 0.92854619
0.48941290 0.47069400 0.59543876
0.40469887 0.10132217 0.28701143
0.56530519 0.46737988 0.20076314
0.18570153 0.13357072 0.54313888
0.64834846 0.40295558 0.59056096
0.26585247 0.41593661 0.61713808
0.71882035 0.95773596 0.67903219
0.85151079 0.30745904 0.09069686
0.58183475 0.15179193 0.10146976
0.87506378 0.87302135 0.26471744
0.43475214 0.57732142 0.90288320
0.32430148 0.56287005 0.82707630
0.46615425 0.79782894 0.43906102
0.72499636 0.17736571 0.18829185
0.60878477 0.81809419 0.75852509
0.85297504 0.17298778 0.85611733
0.67359582 0.42428794 0.36075087
0.42364466 0.00964288 0.23073828
0.70332268 0.97522969 0.67848376
0.29235141 0.01725235 0.82688901
0.95486094 0.97831696 0.19953266
0.79033191 0.96154783 0.25224985
0.20229905 0.78431496 0.13894448
0.31193373 0.38080720 0.80081689
0.08752038 0.48242670 0.57536469
0.86171425 0.00498009 0.69957753
0.47087007 0.32043907 0.00630091
0.77032209 0.90214523 0.42332278
0.98348587 0.38364900 0.24966574
0.85821564 0.38248131 0.09953748
0.83089448 0.43398434 0.81179574
position of ions in cartesian coordinates (Angst):
4.47278855 11.71547613 3.82921339
3.08388440 1.15685922 3.55894535
3.63376018 2.88950906 9.45290472
1.38880683 2.95421462 10.06289648
3.75041999 9.25530319 6.45292466
3.10124791 1.99230796 3.11041749
4.33199020 9.19013732 2.17572235
1.42304939 2.62641442 5.88613726
4.96835908 7.92335587 6.40006267
2.03725406 8.17860316 6.68808583
5.50839222 18.83205796 7.35884839
6.52521233 6.04559785 0.98290545
4.45865787 2.98469990 1.09965417
6.70570125 17.16630611 2.86881172
3.33154912 11.35192881 9.78477999
2.48515467 11.06777008 8.96324090
3.57218663 15.68779023 4.75821843
5.55571961 3.48755969 2.04056773
4.66517857 16.08626787 8.22033362
6.53643303 3.40147602 9.27796610
5.16183213 8.34281619 3.90955097
3.24643139 0.18960891 2.50057073
5.38963203 19.17603892 7.35290491
2.24031809 0.33923468 8.96121119
7.31719487 19.23674422 2.16238731
6.05639246 18.90701114 2.73369721
1.55023785 15.42206349 1.50577746
2.39037937 7.48785005 8.67866085
0.67067742 9.48600444 6.23537674
6.60340247 0.09792401 7.58150358
3.60832443 6.30082548 0.06828460
5.90305521 17.73897187 4.58765903
7.53655057 7.54372865 2.70569254
6.57659227 7.52076825 1.07871355
6.36722749 8.53347748 8.79764150
--------------------------------------------------------------------------------------------------------
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 186672. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3167. 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 : 1408
total energy-change (2. order) : 0.1193806E+04 (-0.3850365E+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 = -377.54213975
-Hartree energ DENC = -2287.09030992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -293.00770353
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.00221003
eigenvalues EBANDS = -189.80816877
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1193.80585831 eV
energy without entropy = 1193.80806833 energy(sigma->0) = 1193.80659498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.6559766E+03 (-0.6293666E+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 = -377.54213975
-Hartree energ DENC = -2287.09030992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -293.00770353
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.01591491
eigenvalues EBANDS = -845.80286772
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 537.82928430 eV
energy without entropy = 537.81336938 energy(sigma->0) = 537.82397933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2648
total energy-change (2. order) :-0.1602952E+03 (-0.1562563E+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 = -377.54213975
-Hartree energ DENC = -2287.09030992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -293.00770353
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.03175868
eigenvalues EBANDS = -1006.05035673
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 377.53412169 eV
energy without entropy = 377.56588037 energy(sigma->0) = 377.54470792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.1678078E+02 (-0.1665694E+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 = -377.54213975
-Hartree energ DENC = -2287.09030992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -293.00770353
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.03530524
eigenvalues EBANDS = -1022.82759352
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 360.75333835 eV
energy without entropy = 360.78864358 energy(sigma->0) = 360.76510676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.4845122E+00 (-0.4827613E+00)
number of electron 136.0000012 magnetization 0.1232210
augmentation part -8.6696229 magnetization -0.0925755
Broyden mixing:
rms(total) = 0.13509E+03 rms(broyden)= 0.13509E+03
rms(prec ) = 0.13514E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -377.54213975
-Hartree energ DENC = -2287.09030992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -293.00770353
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.03120233
eigenvalues EBANDS = -1023.31620866
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 360.26882612 eV
energy without entropy = 360.30002844 energy(sigma->0) = 360.27922689
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2328
total energy-change (2. order) : 0.5265152E+02 (-0.9136058E+02)
number of electron 135.9999974 magnetization 0.0949382
augmentation part -8.6063160 magnetization 0.2083240
Broyden mixing:
rms(total) = 0.34085E+02 rms(broyden)= 0.34085E+02
rms(prec ) = 0.34357E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8018
0.8018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -377.54213975
-Hartree energ DENC = -2581.96995169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -281.68571781
PAW double counting = 1905012.16772612 -1904457.22352264
entropy T*S EENTRO = 0.02576507
eigenvalues EBANDS = -680.93960311
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 412.92034388 eV
energy without entropy = 412.89457881 energy(sigma->0) = 412.91175552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) :-0.2342995E+01 (-0.5256043E+02)
number of electron 136.0000024 magnetization 0.0982418
augmentation part -7.6707768 magnetization -0.0979515
Broyden mixing:
rms(total) = 0.37757E+02 rms(broyden)= 0.37757E+02
rms(prec ) = 0.38026E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6746
0.9836 0.3656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -377.54213975
-Hartree energ DENC = -2405.23750321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -285.80977249
PAW double counting = 1175991.36099098 -1175436.11781669
entropy T*S EENTRO = 0.01907455
eigenvalues EBANDS = -856.18327224
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 410.57734883 eV
energy without entropy = 410.55827429 energy(sigma->0) = 410.57099065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.4444508E+02 (-0.1924790E+02)
number of electron 136.0000020 magnetization 0.0952600
augmentation part -7.6004725 magnetization 0.1081291
Broyden mixing:
rms(total) = 0.28412E+02 rms(broyden)= 0.28412E+02
rms(prec ) = 0.28455E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5334
1.0772 0.3960 0.1271
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -377.54213975
-Hartree energ DENC = -2457.82348755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -283.52484179
PAW double counting = 1471360.22222449 -1470805.83490631
entropy T*S EENTRO = 0.04757405
eigenvalues EBANDS = -760.60977702
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 455.02243381 eV
energy without entropy = 454.97485976 energy(sigma->0) = 455.00657579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) :-0.1236773E+01 (-0.6563783E+01)
number of electron 136.0000016 magnetization 0.0997085
augmentation part -7.7045160 magnetization 0.1718377
Broyden mixing:
rms(total) = 0.26375E+02 rms(broyden)= 0.26375E+02
rms(prec ) = 0.26418E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4898
1.0633 0.3750 0.2752 0.2458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -377.54213975
-Hartree energ DENC = -2473.03607182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -282.69360851
PAW double counting = 1552149.33601505 -1551595.27820099
entropy T*S EENTRO = 0.05536748
eigenvalues EBANDS = -747.14348807
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 453.78566109 eV
energy without entropy = 453.73029361 energy(sigma->0) = 453.76720526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.2497514E+01 (-0.6962165E+00)
number of electron 136.0000015 magnetization -0.0295049
augmentation part -7.7244371 magnetization -0.0218628
Broyden mixing:
rms(total) = 0.25754E+02 rms(broyden)= 0.25754E+02
rms(prec ) = 0.25811E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8190
1.1469 1.0840 1.0840 0.3902 0.3902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -377.54213975
-Hartree energ DENC = -2473.18417379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -282.95230922
PAW double counting = 1528855.64055284 -1528301.53210896
entropy T*S EENTRO = -0.00881515
eigenvalues EBANDS = -749.22064662
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 451.28814704 eV
energy without entropy = 451.29696219 energy(sigma->0) = 451.29108542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.2515986E+01 (-0.4540649E+01)
number of electron 136.0000016 magnetization -0.1701691
augmentation part -7.7459929 magnetization 0.0141347
Broyden mixing:
rms(total) = 0.12519E+02 rms(broyden)= 0.12519E+02
rms(prec ) = 0.12807E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9173
2.0460 1.0810 1.0810 0.5702 0.3628 0.3628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -377.54213975
-Hartree energ DENC = -2520.56412014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -280.15553438
PAW double counting = 1969433.69707151 -1968880.21374267
entropy T*S EENTRO = 0.01768651
eigenvalues EBANDS = -706.55484732
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 448.77216145 eV
energy without entropy = 448.75447494 energy(sigma->0) = 448.76626594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.3025532E+01 (-0.1040023E+02)
number of electron 135.9999979 magnetization -0.1981446
augmentation part -9.0211300 magnetization 0.6426707
Broyden mixing:
rms(total) = 0.73905E+01 rms(broyden)= 0.73898E+01
rms(prec ) = 0.77394E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8709
2.4261 0.9909 0.9909 0.6173 0.3761 0.3761 0.3186
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -377.54213975
-Hartree energ DENC = -2545.69492554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.65368337
PAW double counting = 2484522.48320721 -2483969.93496988
entropy T*S EENTRO = 0.01266846
eigenvalues EBANDS = -681.96025184
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 451.79769298 eV
energy without entropy = 451.78502452 energy(sigma->0) = 451.79347016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.1095100E+02 (-0.2356703E+01)
number of electron 136.0000009 magnetization -0.2195898
augmentation part -8.0402998 magnetization 0.5376204
Broyden mixing:
rms(total) = 0.76218E+01 rms(broyden)= 0.76215E+01
rms(prec ) = 0.77031E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7638
2.1577 1.0177 1.0177 0.5023 0.4090 0.4090 0.2985 0.2985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -377.54213975
-Hartree energ DENC = -2528.15511923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -277.27909709
PAW double counting = 2492678.97504046 -2492126.40559441
entropy T*S EENTRO = -0.02067206
eigenvalues EBANDS = -686.91151158
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 462.74869404 eV
energy without entropy = 462.76936609 energy(sigma->0) = 462.75558472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2232
total energy-change (2. order) :-0.6019195E+01 (-0.2512544E+01)
number of electron 135.9999981 magnetization -0.2188229
augmentation part -9.0032270 magnetization -0.0967947
Broyden mixing:
rms(total) = 0.74443E+01 rms(broyden)= 0.74440E+01
rms(prec ) = 0.77244E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6939
2.1785 1.0065 1.0065 0.4235 0.4235 0.4341 0.4341 0.2438 0.0948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -377.54213975
-Hartree energ DENC = -2549.03234077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -276.55530505
PAW double counting = 2448970.74411897 -2448418.21818206
entropy T*S EENTRO = -0.05420456
eigenvalues EBANDS = -672.70023572
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 456.72949876 eV
energy without entropy = 456.78370331 energy(sigma->0) = 456.74756694
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.1962636E+00 (-0.3179485E+00)
number of electron 135.9999980 magnetization -0.2286483
augmentation part -9.0469935 magnetization -0.1236802
Broyden mixing:
rms(total) = 0.74745E+01 rms(broyden)= 0.74745E+01
rms(prec ) = 0.77514E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6310
2.2095 0.9832 0.9832 0.5478 0.4122 0.4122 0.2955 0.2955 0.0841 0.0864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -377.54213975
-Hartree energ DENC = -2548.65561559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -276.55414114
PAW double counting = 2448397.46764272 -2447844.93972660
entropy T*S EENTRO = -0.05609755
eigenvalues EBANDS = -673.27447465
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 456.53323514 eV
energy without entropy = 456.58933269 energy(sigma->0) = 456.55193432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) : 0.5981822E+00 (-0.1262973E+00)
number of electron 135.9999981 magnetization -0.2684866
augmentation part -9.0473114 magnetization 0.0242203
Broyden mixing:
rms(total) = 0.75247E+01 rms(broyden)= 0.75246E+01
rms(prec ) = 0.77690E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6406
2.2328 1.1073 0.2923 0.5077 0.5077 0.6450 0.5596 0.2979 0.2979 0.2993
0.2993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -377.54213975
-Hartree energ DENC = -2545.83913742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -276.59239909
PAW double counting = 2422880.69860570 -2422328.12934711
entropy T*S EENTRO = -0.03167720
eigenvalues EBANDS = -675.52027550
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 457.13141733 eV
energy without entropy = 457.16309453 energy(sigma->0) = 457.14197639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1127870E+01 (-0.1033687E+01)
number of electron 135.9999980 magnetization -0.3650522
augmentation part -9.0534388 magnetization -0.1241471
Broyden mixing:
rms(total) = 0.75237E+01 rms(broyden)= 0.75237E+01
rms(prec ) = 0.78484E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6733
2.3697 1.2624 0.6064 0.6064 0.3452 0.6101 0.5435 0.5435 0.3936 0.3936
0.2026 0.2026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -377.54213975
-Hartree energ DENC = -2543.48824526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -276.81684467
PAW double counting = 2335999.58646746 -2335446.86881802
entropy T*S EENTRO = -0.06290890
eigenvalues EBANDS = -678.89175105
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 456.00354750 eV
energy without entropy = 456.06645640 energy(sigma->0) = 456.02451713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) : 0.9144623E+00 (-0.6319961E+00)
number of electron 135.9999979 magnetization -0.6914702
augmentation part -9.0882172 magnetization 0.4348460
Broyden mixing:
rms(total) = 0.84628E+01 rms(broyden)= 0.84628E+01
rms(prec ) = 0.86813E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6879
2.3819 1.1590 0.8107 0.8107 0.3813 0.6377 0.6377 0.6003 0.3944 0.3944
0.3312 0.2017 0.2017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -377.54213975
-Hartree energ DENC = -2535.68468729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -276.90353589
PAW double counting = 2177365.45911854 -2176812.52426117
entropy T*S EENTRO = 0.00528460
eigenvalues EBANDS = -685.97955698
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 456.91800975 eV
energy without entropy = 456.91272515 energy(sigma->0) = 456.91624822
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1576
total energy-change (2. order) : 0.1206816E+02 (-0.3913505E+01)
number of electron 135.9999976 magnetization -0.8379827
augmentation part -9.1179819 magnetization 0.2818478
Broyden mixing:
rms(total) = 0.11346E+02 rms(broyden)= 0.11346E+02
rms(prec ) = 0.11484E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6771
2.4103 0.9255 0.9255 1.1395 0.3959 0.6802 0.6802 0.5074 0.3997 0.3997
0.2973 0.2973 0.2105 0.2105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -377.54213975
-Hartree energ DENC = -2519.26253138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -269.38401639
PAW double counting = 1908727.61857602 -1908174.34349032
entropy T*S EENTRO = 0.00287537
eigenvalues EBANDS = -698.19089594
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 468.98616530 eV
energy without entropy = 468.98328994 energy(sigma->0) = 468.98520685
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) : 0.2777927E+01 (-0.5623366E+00)
number of electron 135.9999976 magnetization -1.0508774
augmentation part -9.1205243 magnetization 0.2497980
Broyden mixing:
rms(total) = 0.13111E+02 rms(broyden)= 0.13111E+02
rms(prec ) = 0.13215E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6887
2.4168 1.0835 1.0835 1.1250 0.4051 0.6731 0.6731 0.4462 0.4462 0.4572
0.3941 0.3941 0.3242 0.2044 0.2044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -377.54213975
-Hartree energ DENC = -2512.66809705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -266.90104228
PAW double counting = 1776481.53152668 -1775928.08880908
entropy T*S EENTRO = 0.01982695
eigenvalues EBANDS = -704.67496092
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 471.76409224 eV
energy without entropy = 471.74426528 energy(sigma->0) = 471.75748325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.2646919E+01 (-0.4148397E+00)
number of electron 135.9999976 magnetization -1.0993167
augmentation part -9.0860530 magnetization 0.5098630
Broyden mixing:
rms(total) = 0.16423E+02 rms(broyden)= 0.16423E+02
rms(prec ) = 0.16490E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7013
2.3945 1.2262 1.2262 1.1123 0.4089 0.5994 0.5994 0.6509 0.6509 0.5149
0.3937 0.3937 0.3669 0.2727 0.2054 0.2054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -377.54213975
-Hartree energ DENC = -2502.54008949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.18014636
PAW double counting = 1582293.33423682 -1581739.65069069
entropy T*S EENTRO = 0.03071333
eigenvalues EBANDS = -714.12866026
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 474.41101130 eV
energy without entropy = 474.38029796 energy(sigma->0) = 474.40077352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.6424175E+00 (-0.1368942E+00)
number of electron 135.9999976 magnetization -1.0704933
augmentation part -9.0517887 magnetization 0.5324368
Broyden mixing:
rms(total) = 0.16940E+02 rms(broyden)= 0.16940E+02
rms(prec ) = 0.17001E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6619
2.3358 1.2053 1.2053 1.1298 0.4093 0.5961 0.5961 0.6173 0.6173 0.4076
0.4076 0.4258 0.4258 0.2306 0.2306 0.2058 0.2058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -377.54213975
-Hartree energ DENC = -2500.29382972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.89059784
PAW double counting = 1543859.84433717 -1543306.08913221
entropy T*S EENTRO = 0.03333636
eigenvalues EBANDS = -716.09633290
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 475.05342881 eV
energy without entropy = 475.02009244 energy(sigma->0) = 475.04231669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1576
total energy-change (2. order) : 0.9176784E+00 (-0.2949770E+00)
number of electron 135.9999976 magnetization -1.0979659
augmentation part -9.0395116 magnetization 0.4829045
Broyden mixing:
rms(total) = 0.17191E+02 rms(broyden)= 0.17191E+02
rms(prec ) = 0.17250E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6853
2.3427 1.2746 1.2746 1.1437 0.5324 0.4143 0.6731 0.6731 0.5533 0.5533
0.5563 0.5563 0.3816 0.3816 0.3070 0.3070 0.2052 0.2052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -377.54213975
-Hartree energ DENC = -2500.57085122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.90998147
PAW double counting = 1539181.73561563 -1538627.97589408
entropy T*S EENTRO = 0.03331036
eigenvalues EBANDS = -714.88673996
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 475.97110721 eV
energy without entropy = 475.93779685 energy(sigma->0) = 475.96000375
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) :-0.1068034E+01 (-0.1960102E+00)
number of electron 135.9999976 magnetization -1.1170357
augmentation part -9.0538755 magnetization 0.5775883
Broyden mixing:
rms(total) = 0.17525E+02 rms(broyden)= 0.17525E+02
rms(prec ) = 0.17584E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6562
2.3438 1.2790 1.2790 1.1439 0.5910 0.4129 0.6761 0.6761 0.5509 0.5509
0.5442 0.5442 0.3814 0.3814 0.3036 0.3036 0.2051 0.2051 0.0961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -377.54213975
-Hartree energ DENC = -2499.21695987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.08915270
PAW double counting = 1523791.66690192 -1523237.89073624
entropy T*S EENTRO = 0.03464709
eigenvalues EBANDS = -717.14727536
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 474.90307278 eV
energy without entropy = 474.86842570 energy(sigma->0) = 474.89152376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1712
total energy-change (2. order) :-0.1093804E+01 (-0.1141000E+00)
number of electron 135.9999976 magnetization -1.1662395
augmentation part -9.0539674 magnetization 0.5156077
Broyden mixing:
rms(total) = 0.17643E+02 rms(broyden)= 0.17643E+02
rms(prec ) = 0.17702E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7284
2.2321 1.4350 1.4350 1.1079 1.1849 0.8058 0.8058 0.4112 0.5186 0.5186
0.6314 0.5772 0.5772 0.5245 0.3859 0.3859 0.3108 0.3108 0.2052 0.2052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -377.54213975
-Hartree energ DENC = -2498.81469576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.72505462
PAW double counting = 1519769.19964933 -1519215.41627460
entropy T*S EENTRO = 0.03685567
eigenvalues EBANDS = -718.01685954
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 473.80926842 eV
energy without entropy = 473.77241275 energy(sigma->0) = 473.79698319
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.5064519E+00 (-0.1222428E+00)
number of electron 135.9999977 magnetization -1.1650320
augmentation part -9.0311832 magnetization 0.4985036
Broyden mixing:
rms(total) = 0.18464E+02 rms(broyden)= 0.18464E+02
rms(prec ) = 0.18515E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7016
2.2456 1.4375 1.4375 1.1193 1.1671 0.7982 0.7982 0.4112 0.5283 0.5283
0.6200 0.5769 0.5769 0.5191 0.3855 0.3855 0.3102 0.3102 0.2052 0.2052
0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -377.54213975
-Hartree energ DENC = -2496.50446451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.89771784
PAW double counting = 1485548.57099743 -1484994.72573753
entropy T*S EENTRO = 0.02817324
eigenvalues EBANDS = -720.71408218
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 473.30281655 eV
energy without entropy = 473.27464331 energy(sigma->0) = 473.29342547
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.7092736E+00 (-0.1879191E-01)
number of electron 135.9999977 magnetization -1.1848788
augmentation part -9.0528401 magnetization 0.4372165
Broyden mixing:
rms(total) = 0.18503E+02 rms(broyden)= 0.18503E+02
rms(prec ) = 0.18558E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7344
2.2329 1.4512 1.4512 1.0325 1.0325 1.1569 0.8513 0.8513 0.4111 0.6477
0.6477 0.5500 0.5500 0.5986 0.5036 0.3840 0.3840 0.3889 0.3105 0.3105
0.2052 0.2052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -377.54213975
-Hartree energ DENC = -2496.96907703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -266.17450327
PAW double counting = 1484111.82030335 -1483557.96430638
entropy T*S EENTRO = 0.03291880
eigenvalues EBANDS = -720.69744051
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 472.59354291 eV
energy without entropy = 472.56062410 energy(sigma->0) = 472.58256997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.8077925E+00 (-0.9494732E-01)
number of electron 135.9999976 magnetization -1.1885105
augmentation part -9.0962951 magnetization 0.6309621
Broyden mixing:
rms(total) = 0.17836E+02 rms(broyden)= 0.17836E+02
rms(prec ) = 0.17899E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7002
2.2257 1.4225 1.4225 0.9910 1.1594 0.8370 0.8370 0.5577 0.5577 0.4111
0.6536 0.6536 0.5415 0.5415 0.5901 0.5098 0.3843 0.3843 0.3927 0.3100
0.3100 0.2052 0.2052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -377.54213975
-Hartree energ DENC = -2499.69911232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -266.90304862
PAW double counting = 1516149.87412714 -1515596.08481212
entropy T*S EENTRO = 0.03461439
eigenvalues EBANDS = -717.98166603
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 471.78575039 eV
energy without entropy = 471.75113599 energy(sigma->0) = 471.77421226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) : 0.3260841E-01 (-0.8670839E-02)
number of electron 135.9999976 magnetization -1.2058636
augmentation part -9.0953635 magnetization 0.6185728
Broyden mixing:
rms(total) = 0.17755E+02 rms(broyden)= 0.17755E+02
rms(prec ) = 0.17818E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6782
2.2130 1.4425 1.4425 1.1674 0.8464 0.8464 0.8381 0.8381 0.4110 0.6502
0.6502 0.5394 0.5394 0.5863 0.5154 0.3844 0.3844 0.3918 0.3100 0.3100
0.2052 0.2052 0.2799 0.2799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -377.54213975
-Hartree energ DENC = -2499.79206602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -266.90544363
PAW double counting = 1517932.93291938 -1517379.14631915
entropy T*S EENTRO = 0.03373191
eigenvalues EBANDS = -717.85011163
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 471.81835880 eV
energy without entropy = 471.78462689 energy(sigma->0) = 471.80711483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) :-0.2999430E+00 (-0.6084448E-01)
number of electron 135.9999976 magnetization -1.3136588
augmentation part -9.0935091 magnetization 0.5537133
Broyden mixing:
rms(total) = 0.17815E+02 rms(broyden)= 0.17815E+02
rms(prec ) = 0.17878E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7459
2.1509 1.3734 1.3734 1.5743 1.5743 1.1996 0.4111 0.8193 0.8193 0.7006
0.7006 0.6459 0.6459 0.6409 0.5342 0.5342 0.4704 0.3842 0.3842 0.3883
0.2052 0.2052 0.3111 0.3111 0.2906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -377.54213975
-Hartree energ DENC = -2499.58112132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -267.40163191
PAW double counting = 1519028.71622000 -1518474.93283434
entropy T*S EENTRO = 0.03526426
eigenvalues EBANDS = -717.86312883
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 471.51841579 eV
energy without entropy = 471.48315153 energy(sigma->0) = 471.50666104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) : 0.2159926E+01 (-0.4610089E+00)
number of electron 135.9999976 magnetization -1.2518665
augmentation part -9.0827955 magnetization 0.6492434
Broyden mixing:
rms(total) = 0.18524E+02 rms(broyden)= 0.18524E+02
rms(prec ) = 0.18583E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7174
2.1477 1.5686 1.5686 1.3400 1.3400 1.1996 0.8303 0.8303 0.4111 0.6766
0.6766 0.6456 0.6456 0.6382 0.5333 0.5333 0.4736 0.3842 0.3842 0.3851
0.2052 0.2052 0.3145 0.3145 0.3018 0.0990
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -377.54213975
-Hartree energ DENC = -2497.83622747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -266.35375745
PAW double counting = 1493632.46041854 -1493078.65267451
entropy T*S EENTRO = 0.04087514
eigenvalues EBANDS = -718.52594069
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 473.67834151 eV
energy without entropy = 473.63746636 energy(sigma->0) = 473.66471646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1480
total energy-change (2. order) :-0.1563856E+01 (-0.1351720E+00)
number of electron 135.9999976 magnetization -1.2540491
augmentation part -9.0841845 magnetization 0.6010161
Broyden mixing:
rms(total) = 0.18609E+02 rms(broyden)= 0.18609E+02
rms(prec ) = 0.18667E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7563
2.1706 1.5568 1.5568 1.3143 1.3089 1.3089 1.1500 0.8677 0.8677 0.4111
0.7347 0.7347 0.6636 0.6636 0.5404 0.5404 0.6160 0.4470 0.4470 0.3833
0.3833 0.2052 0.2052 0.3618 0.3618 0.3091 0.3091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -377.54213975
-Hartree energ DENC = -2497.90864702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -267.27262182
PAW double counting = 1490604.79360368 -1490050.97485741
entropy T*S EENTRO = 0.03730565
eigenvalues EBANDS = -719.10594569
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 472.11448533 eV
energy without entropy = 472.07717967 energy(sigma->0) = 472.10205011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) :-0.1234730E+01 (-0.9228248E-01)
number of electron 135.9999976 magnetization -1.4090141
augmentation part -9.1172957 magnetization 0.3246095
Broyden mixing:
rms(total) = 0.19563E+02 rms(broyden)= 0.19563E+02
rms(prec ) = 0.19621E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7958
2.1847 1.6796 1.6796 1.6963 1.6963 1.4085 1.1139 0.8956 0.8956 0.4111
0.7902 0.7902 0.7126 0.7126 0.5503 0.5503 0.5928 0.5005 0.4378 0.4378
0.3848 0.3848 0.2052 0.2052 0.3737 0.3737 0.3095 0.3095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -377.54213975
-Hartree energ DENC = -2495.79779944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -267.50563983
PAW double counting = 1445525.12997366 -1444971.22362121
entropy T*S EENTRO = 0.03363941
eigenvalues EBANDS = -722.30244481
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 470.87975572 eV
energy without entropy = 470.84611631 energy(sigma->0) = 470.86854258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1456
total energy-change (2. order) :-0.8732687E+00 (-0.5507141E+00)
number of electron 135.9999976 magnetization -1.4793586
augmentation part -9.1560999 magnetization 0.0072093
Broyden mixing:
rms(total) = 0.23078E+02 rms(broyden)= 0.23078E+02
rms(prec ) = 0.23130E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7982
2.2144 1.8146 1.8146 1.7547 1.7547 1.4188 1.0976 0.8898 0.8898 0.4111
0.7896 0.7896 0.7132 0.7132 0.5538 0.5538 0.5979 0.4867 0.4867 0.4772
0.3842 0.3842 0.2052 0.2052 0.4023 0.3631 0.3631 0.3088 0.3088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -377.54213975
-Hartree energ DENC = -2487.67023556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -267.07808270
PAW double counting = 1307004.55670966 -1306450.40680982
entropy T*S EENTRO = 0.02903802
eigenvalues EBANDS = -731.96978054
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 470.00648701 eV
energy without entropy = 469.97744898 energy(sigma->0) = 469.99680767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.1043710E+01 (-0.2160330E+00)
number of electron 135.9999976 magnetization -1.4080435
augmentation part -9.1692828 magnetization 0.0392425
Broyden mixing:
rms(total) = 0.24868E+02 rms(broyden)= 0.24868E+02
rms(prec ) = 0.24918E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7752
2.2184 1.8456 1.8456 1.7407 1.7407 1.4218 1.1097 0.8923 0.8923 0.4111
0.7723 0.7723 0.7054 0.7054 0.6090 0.5345 0.5345 0.4757 0.4757 0.4804
0.3841 0.3841 0.3888 0.2052 0.2052 0.3071 0.3071 0.3252 0.3252 0.2400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -377.54213975
-Hartree energ DENC = -2484.72962309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.61290852
PAW double counting = 1253695.45127088 -1253141.23394253
entropy T*S EENTRO = 0.02672253
eigenvalues EBANDS = -735.39696987
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 471.05019734 eV
energy without entropy = 471.02347481 energy(sigma->0) = 471.04128983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 1528
total energy-change (2. order) : 0.1369404E+01 (-0.5351150E+00)
number of electron 135.9999976 magnetization -1.3426575
augmentation part -9.1830177 magnetization -0.0390895
Broyden mixing:
rms(total) = 0.24804E+02 rms(broyden)= 0.24804E+02
rms(prec ) = 0.24857E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7603
2.2159 1.8405 1.8405 1.7482 1.7482 1.4230 1.1118 0.8959 0.8959 0.4111
0.7760 0.7760 0.7028 0.7028 0.6072 0.5244 0.5244 0.5111 0.5111 0.4815
0.3839 0.3839 0.2052 0.2052 0.3444 0.3444 0.3874 0.3074 0.3151 0.3151
0.1290
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -377.54213975
-Hartree energ DENC = -2486.04736278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.07132962
PAW double counting = 1264527.63243428 -1263973.42026081
entropy T*S EENTRO = 0.02340754
eigenvalues EBANDS = -733.24293539
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 472.41960116 eV
energy without entropy = 472.39619362 energy(sigma->0) = 472.41179865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) : 0.3549124E+01 (-0.8108946E+00)
number of electron 135.9999976 magnetization -1.2992948
augmentation part -9.1293811 magnetization -0.0042181
Broyden mixing:
rms(total) = 0.24200E+02 rms(broyden)= 0.24200E+02
rms(prec ) = 0.24250E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7724
2.2203 1.8740 1.8740 1.7235 1.7235 1.4238 1.1179 0.8883 0.8883 0.4111
0.7833 0.7833 0.5159 0.5159 0.6890 0.6890 0.5773 0.5773 0.6106 0.5149
0.5149 0.4767 0.3842 0.3842 0.2052 0.2052 0.3926 0.3926 0.3851 0.3095
0.3095 0.3558
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -377.54213975
-Hartree energ DENC = -2487.81691146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -263.61785158
PAW double counting = 1292725.82142030 -1292171.65419669
entropy T*S EENTRO = 0.01855635
eigenvalues EBANDS = -729.32794001
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 475.96872486 eV
energy without entropy = 475.95016850 energy(sigma->0) = 475.96253940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.3250131E+01 (-0.4274586E+00)
number of electron 135.9999976 magnetization -1.3008235
augmentation part -9.1303092 magnetization -0.0241509
Broyden mixing:
rms(total) = 0.24159E+02 rms(broyden)= 0.24159E+02
rms(prec ) = 0.24211E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7712
2.2041 1.8768 1.8768 1.7240 1.7240 1.4239 1.1320 0.9074 0.9074 0.7634
0.7634 0.6217 0.6217 0.4111 0.4902 0.6939 0.6939 0.5707 0.5707 0.6124
0.5100 0.5100 0.3844 0.3844 0.2052 0.2052 0.4624 0.4093 0.4093 0.3093
0.3093 0.3899 0.3706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -377.54213975
-Hartree energ DENC = -2488.48205383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -261.21178068
PAW double counting = 1295870.30653121 -1295316.14282731
entropy T*S EENTRO = 0.02193570
eigenvalues EBANDS = -727.81859668
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 479.21885634 eV
energy without entropy = 479.19692064 energy(sigma->0) = 479.21154444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 1560
total energy-change (2. order) :-0.1188632E+01 (-0.9947667E-01)
number of electron 135.9999976 magnetization -1.3561253
augmentation part -9.1511011 magnetization -0.1014521
Broyden mixing:
rms(total) = 0.24210E+02 rms(broyden)= 0.24210E+02
rms(prec ) = 0.24264E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7744
2.1941 1.8518 1.8518 1.7162 1.7162 1.4135 0.7891 1.1444 0.9163 0.9163
0.7844 0.7844 0.4111 0.7693 0.7693 0.6929 0.6929 0.5800 0.5800 0.6162
0.5263 0.5263 0.3844 0.3844 0.4603 0.4112 0.4112 0.2052 0.2052 0.3767
0.3767 0.3094 0.3094 0.2539
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -377.54213975
-Hartree energ DENC = -2488.65550220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -262.07563492
PAW double counting = 1302747.87880849 -1302193.70854888
entropy T*S EENTRO = 0.02293554
eigenvalues EBANDS = -727.97748117
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 478.03022481 eV
energy without entropy = 478.00728926 energy(sigma->0) = 478.02257963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) :-0.3633343E+00 (-0.2016430E+00)
number of electron 135.9999977 magnetization -1.3868846
augmentation part -9.1129559 magnetization -0.0771135
Broyden mixing:
rms(total) = 0.24283E+02 rms(broyden)= 0.24283E+02
rms(prec ) = 0.24333E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7905
2.2055 1.7327 1.7327 1.7141 1.7141 1.3603 1.2471 1.0068 1.0068 1.1482
0.9149 0.9149 0.4111 0.7897 0.7897 0.6871 0.6871 0.6135 0.6135 0.6155
0.5317 0.5317 0.4403 0.4403 0.2052 0.2052 0.3844 0.3844 0.4266 0.4266
0.4091 0.4091 0.3092 0.3092 0.3485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -377.54213975
-Hartree energ DENC = -2488.21550953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -262.53900983
PAW double counting = 1303418.47678723 -1302864.29000599
entropy T*S EENTRO = 0.02480157
eigenvalues EBANDS = -728.33582084
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 477.66689055 eV
energy without entropy = 477.64208898 energy(sigma->0) = 477.65862336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.1543906E+01 (-0.1151428E+00)
number of electron 135.9999977 magnetization -1.4380119
augmentation part -9.1790915 magnetization -0.2050849
Broyden mixing:
rms(total) = 0.25084E+02 rms(broyden)= 0.25084E+02
rms(prec ) = 0.25139E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7825
2.2282 1.6832 1.6832 1.7024 1.7024 1.3730 1.3730 1.1070 1.1070 1.1354
0.8993 0.8993 0.4111 0.7961 0.7961 0.6976 0.6976 0.6131 0.6131 0.6096
0.5160 0.5160 0.4753 0.4753 0.3844 0.3844 0.2052 0.2052 0.4099 0.4099
0.4226 0.4226 0.3588 0.3093 0.3093 0.2394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -377.54213975
-Hartree energ DENC = -2487.17445773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -263.15929285
PAW double counting = 1281478.63346512 -1280924.40469613
entropy T*S EENTRO = 0.02127814
eigenvalues EBANDS = -730.33896013
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 476.12298435 eV
energy without entropy = 476.10170621 energy(sigma->0) = 476.11589164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) : 0.7876007E+00 (-0.3916999E-01)
number of electron 135.9999977 magnetization -1.4039439
augmentation part -9.1442796 magnetization -0.0873243
Broyden mixing:
rms(total) = 0.25610E+02 rms(broyden)= 0.25610E+02
rms(prec ) = 0.25660E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7698
2.2275 1.6904 1.6904 1.7098 1.7098 1.3388 1.3388 1.0992 1.0992 1.1339
0.9033 0.9033 0.4111 0.8008 0.8008 0.2473 0.6954 0.6954 0.6254 0.6254
0.6137 0.5308 0.5308 0.4719 0.4719 0.3844 0.3844 0.2052 0.2052 0.4161
0.4161 0.4189 0.4189 0.3695 0.3093 0.3093 0.2804
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -377.54213975
-Hartree energ DENC = -2485.73130044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -262.54591461
PAW double counting = 1261712.15622472 -1261157.90131073
entropy T*S EENTRO = 0.02592137
eigenvalues EBANDS = -731.63868323
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 476.91058501 eV
energy without entropy = 476.88466364 energy(sigma->0) = 476.90194456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) : 0.8127391E+00 (-0.3322317E-01)
number of electron 135.9999978 magnetization -1.3667882
augmentation part -9.0990047 magnetization 0.0010054
Broyden mixing:
rms(total) = 0.24697E+02 rms(broyden)= 0.24697E+02
rms(prec ) = 0.24746E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8071
2.2181 1.8851 1.8851 1.5857 1.5857 1.5965 1.5965 1.1961 1.1961 1.1294
0.9085 0.9085 0.4111 0.7680 0.7680 0.7728 0.7728 0.6401 0.6401 0.6833
0.6833 0.5510 0.5510 0.6303 0.4611 0.4611 0.3845 0.3845 0.2052 0.2052
0.4399 0.4399 0.3985 0.3985 0.4045 0.3091 0.3091 0.3041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -377.54213975
-Hartree energ DENC = -2487.71161351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -262.41734229
PAW double counting = 1294729.96975661 -1294175.75271160
entropy T*S EENTRO = 0.03053576
eigenvalues EBANDS = -728.94094879
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 477.72332411 eV
energy without entropy = 477.69278836 energy(sigma->0) = 477.71314553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 1672
total energy-change (2. order) : 0.4592624E+00 (-0.1959937E-01)
number of electron 135.9999978 magnetization -1.4562551
augmentation part -9.0914517 magnetization -0.1210720
Broyden mixing:
rms(total) = 0.24243E+02 rms(broyden)= 0.24243E+02
rms(prec ) = 0.24293E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8062
2.2413 1.8868 1.8868 1.4087 1.4087 1.3361 1.3361 1.3461 1.3742 1.3742
1.1289 0.4111 0.8485 0.8485 0.8584 0.8584 0.7228 0.7228 0.6769 0.6769
0.6041 0.6041 0.5662 0.5662 0.6306 0.4563 0.4563 0.3845 0.3845 0.2052
0.2052 0.4484 0.4484 0.4169 0.3949 0.3949 0.3091 0.3091 0.3045
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -377.54213975
-Hartree energ DENC = -2488.82979579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -262.19108973
PAW double counting = 1310042.62497013 -1309488.42760784
entropy T*S EENTRO = 0.03009619
eigenvalues EBANDS = -727.56963437
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 478.18258654 eV
energy without entropy = 478.15249034 energy(sigma->0) = 478.17255447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 1560
total energy-change (2. order) :-0.3883142E+01 (-0.9671080E+00)
number of electron 135.9999978 magnetization -1.5502526
augmentation part -9.0727801 magnetization -0.0182087
Broyden mixing:
rms(total) = 0.23705E+02 rms(broyden)= 0.23705E+02
rms(prec ) = 0.23752E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8600
2.3428 2.3428 2.2428 2.0629 2.0629 1.4676 1.4219 1.4219 1.2602 1.2602
1.1267 0.8607 0.8607 0.9112 0.9112 0.4111 0.7511 0.7511 0.6640 0.6640
0.6456 0.6456 0.5616 0.5616 0.6441 0.4766 0.4766 0.2052 0.2052 0.3845
0.3845 0.4419 0.4419 0.4235 0.4235 0.3782 0.3782 0.3091 0.3091 0.3059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -377.54213975
-Hartree energ DENC = -2489.34289922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.70462170
PAW double counting = 1322269.58002874 -1321715.42019825
entropy T*S EENTRO = 0.02975844
eigenvalues EBANDS = -727.38827143
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 474.29944453 eV
energy without entropy = 474.26968609 energy(sigma->0) = 474.28952505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 1544
total energy-change (2. order) : 0.3204096E+00 (-0.5017554E+01)
number of electron 135.9999980 magnetization -1.5689797
augmentation part -8.9960344 magnetization 0.3518189
Broyden mixing:
rms(total) = 0.19354E+02 rms(broyden)= 0.19354E+02
rms(prec ) = 0.19435E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8438
2.3934 2.3934 2.2369 2.0701 2.0701 1.4685 1.4275 1.4275 1.2576 1.2576
1.1285 0.8611 0.8611 0.9146 0.9146 0.4111 0.7530 0.7530 0.6569 0.6569
0.6535 0.6535 0.6475 0.5610 0.5610 0.4761 0.4761 0.3845 0.3845 0.4406
0.4406 0.2052 0.2052 0.4196 0.4196 0.3745 0.3745 0.3091 0.3091 0.3062
0.0792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -377.54213975
-Hartree energ DENC = -2502.62481748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -267.30751551
PAW double counting = 1510045.34886756 -1509491.49112123
entropy T*S EENTRO = 0.02511626
eigenvalues EBANDS = -711.87632343
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 474.61985411 eV
energy without entropy = 474.59473785 energy(sigma->0) = 474.61148202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.5144309E-01 (-0.4753220E+00)
number of electron 135.9999980 magnetization -1.5958003
augmentation part -8.9878005 magnetization 0.4222131
Broyden mixing:
rms(total) = 0.19177E+02 rms(broyden)= 0.19177E+02
rms(prec ) = 0.19254E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8298
2.4271 2.4271 2.2822 2.0620 2.0620 1.4683 1.4103 1.4103 1.2552 1.2552
1.1009 0.8581 0.8581 0.9022 0.9022 0.4111 0.7396 0.7396 0.6870 0.6870
0.5832 0.5832 0.6519 0.5366 0.5366 0.5057 0.5057 0.1878 0.1878 0.3845
0.3845 0.4442 0.4442 0.2052 0.2052 0.4312 0.4312 0.3868 0.3868 0.3091
0.3091 0.3077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -377.54213975
-Hartree energ DENC = -2502.78239803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -266.93784113
PAW double counting = 1511978.10961991 -1511424.25400533
entropy T*S EENTRO = 0.02299711
eigenvalues EBANDS = -712.03272327
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 474.67129720 eV
energy without entropy = 474.64830009 energy(sigma->0) = 474.66363150
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) : 0.1084118E+01 (-0.1487466E+00)
number of electron 135.9999981 magnetization -1.5482627
augmentation part -8.9385275 magnetization 0.4217937
Broyden mixing:
rms(total) = 0.17900E+02 rms(broyden)= 0.17900E+02
rms(prec ) = 0.17988E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8192
2.4537 2.4537 2.2956 2.0709 2.0709 1.4691 1.4170 1.4170 1.2547 1.2547
1.0962 0.8593 0.8593 0.9076 0.9076 0.4111 0.7422 0.7422 0.6833 0.6833
0.6576 0.5932 0.5932 0.5438 0.5438 0.1486 0.5107 0.5107 0.4502 0.4502
0.3845 0.3845 0.4332 0.4332 0.3883 0.3883 0.2052 0.2052 0.3091 0.3091
0.3083 0.2120 0.2120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -377.54213975
-Hartree energ DENC = -2507.11522751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.63432799
PAW double counting = 1564415.46075512 -1563861.68572858
entropy T*S EENTRO = 0.02104870
eigenvalues EBANDS = -707.83675237
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 475.75541532 eV
energy without entropy = 475.73436661 energy(sigma->0) = 475.74839908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) :-0.5618642E+00 (-0.5970956E-01)
number of electron 135.9999980 magnetization -1.4794133
augmentation part -8.9911123 magnetization 0.4987803
Broyden mixing:
rms(total) = 0.18113E+02 rms(broyden)= 0.18113E+02
rms(prec ) = 0.18201E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8067
2.4776 2.4776 2.2952 2.0723 2.0723 1.4696 1.4176 1.4176 1.2540 1.2540
1.0944 0.8591 0.8591 0.9075 0.9075 0.4111 0.7410 0.7410 0.6832 0.6832
0.2170 0.6573 0.5913 0.5913 0.5407 0.5407 0.5127 0.5127 0.4489 0.4489
0.3845 0.3845 0.4328 0.4328 0.3880 0.3880 0.2052 0.2052 0.3091 0.3091
0.3082 0.2422 0.2422 0.1061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -377.54213975
-Hartree energ DENC = -2505.95325976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -266.24449610
PAW double counting = 1547306.45126293 -1546752.62654998
entropy T*S EENTRO = 0.02184332
eigenvalues EBANDS = -709.00089721
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 475.19355115 eV
energy without entropy = 475.17170783 energy(sigma->0) = 475.18627004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.6292863E+00 (-0.5433908E-01)
number of electron 135.9999980 magnetization -2.3025552
augmentation part -8.9889386 magnetization -0.3011758
Broyden mixing:
rms(total) = 0.17499E+02 rms(broyden)= 0.17499E+02
rms(prec ) = 0.17586E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8136
2.2469 1.6857 1.6857 2.1648 2.0165 2.0165 1.6512 1.6512 1.2514 0.9790
0.9790 0.3715 0.9129 0.9129 0.7004 0.7004 0.7525 0.7525 0.6382 0.6382
0.5957 0.5957 0.4232 0.4232 0.2197 0.2197 0.1931 0.1931 0.4936 0.4936
0.4244 0.4244 0.4814 0.4814 0.2736 0.3004 0.3963 0.3963 0.3895 0.4177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -377.54213975
-Hartree energ DENC = -2506.56359233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -267.14226271
PAW double counting = 1565746.15965513 -1565192.36827203
entropy T*S EENTRO = 0.02139184
eigenvalues EBANDS = -708.08830302
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 474.56426481 eV
energy without entropy = 474.54287296 energy(sigma->0) = 474.55713419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) :-0.1759773E+02 (-0.2985804E+02)
number of electron 136.0000003 magnetization -2.2931267
augmentation part -8.3270698 magnetization 0.9540289
Broyden mixing:
rms(total) = 0.24124E+03 rms(broyden)= 0.24124E+03
rms(prec ) = 0.24125E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7940
2.2410 1.7020 1.7020 2.1450 2.0318 2.0318 1.6514 1.6514 1.2629 0.9577
0.9577 0.3728 0.9122 0.9122 0.6979 0.6979 0.7498 0.7498 0.0003 0.6391
0.6391 0.5983 0.5983 0.4376 0.4376 0.2189 0.2189 0.1931 0.1931 0.4884
0.4884 0.5060 0.2749 0.2941 0.3923 0.3923 0.4180 0.4180 0.4174 0.4174
0.4438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -377.54213975
-Hartree energ DENC = -2493.76974893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -240.69173676
PAW double counting = 1374453.24724761 -1373901.12389247
entropy T*S EENTRO = -0.00487284
eigenvalues EBANDS = -763.23610593
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 456.96653862 eV
energy without entropy = 456.97141146 energy(sigma->0) = 456.96816290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.1135888E+03 (-0.4315653E+02)
number of electron 136.0000003 magnetization -2.2908929
augmentation part -8.2622942 magnetization -0.3510578
Broyden mixing:
rms(total) = 0.35678E+03 rms(broyden)= 0.35678E+03
rms(prec ) = 0.35679E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7751
2.2413 1.6989 1.6989 2.1441 2.0327 2.0327 1.6549 1.6549 1.2627 0.9575
0.9575 0.9122 0.9122 0.3728 0.6973 0.6973 0.7497 0.7497 0.6392 0.6392
0.5988 0.5988 0.4378 0.4378 0.0004 0.0001 0.2188 0.2188 0.1931 0.1931
0.4879 0.4879 0.5064 0.3922 0.3922 0.2747 0.2941 0.4179 0.4179 0.4172
0.4172 0.4448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -377.54213975
-Hartree energ DENC = -2493.78805634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -240.48891260
PAW double counting = 1377008.71326962 -1376457.75159700
entropy T*S EENTRO = -0.01043476
eigenvalues EBANDS = -875.84221789
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 343.37769898 eV
energy without entropy = 343.38813373 energy(sigma->0) = 343.38117723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.4267793E+00 (-0.8054372E+01)
number of electron 136.0000002 magnetization -2.2903992
augmentation part -8.2851826 magnetization -1.4289725
Broyden mixing:
rms(total) = 0.41529E+03 rms(broyden)= 0.41529E+03
rms(prec ) = 0.41529E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7571
2.2413 1.6990 1.6990 2.1441 2.0330 2.0330 1.6546 1.6546 1.2627 0.9573
0.9573 0.9120 0.9120 0.3728 0.6978 0.6978 0.7495 0.7495 0.6392 0.6392
0.5983 0.5983 0.4377 0.4377 0.0007 0.0003 0.0002 0.2188 0.2188 0.1931
0.1931 0.4879 0.4879 0.5069 0.3922 0.3922 0.4182 0.4182 0.2747 0.2941
0.4173 0.4173 0.4441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -377.54213975
-Hartree energ DENC = -2493.75161479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -238.85131430
PAW double counting = 1376740.74714479 -1376189.75294208
entropy T*S EENTRO = -0.00899125
eigenvalues EBANDS = -877.97701065
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 342.95091966 eV
energy without entropy = 342.95991091 energy(sigma->0) = 342.95391674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.5430488E+02 (-0.1635460E+02)
number of electron 136.0000001 magnetization -2.2055892
augmentation part -8.3421693 magnetization -1.6630385
Broyden mixing:
rms(total) = 0.35123E+03 rms(broyden)= 0.35123E+03
rms(prec ) = 0.35123E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7399
2.2418 1.7029 1.7029 2.1408 2.0350 2.0350 1.6491 1.6491 1.2621 0.9567
0.9567 0.9122 0.9122 0.3729 0.6990 0.6990 0.7496 0.7496 0.6401 0.6401
0.5984 0.5984 0.4371 0.4371 0.0019 0.0013 0.0013 0.0003 0.2186 0.2186
0.1928 0.1928 0.4880 0.4880 0.5037 0.3952 0.3952 0.2941 0.2745 0.4162
0.4162 0.4455 0.4177 0.4177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -377.54213975
-Hartree energ DENC = -2493.76310398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -237.59433741
PAW double counting = 1376670.06110723 -1376118.52248714
entropy T*S EENTRO = -0.01104697
eigenvalues EBANDS = -825.45998302
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 397.25579666 eV
energy without entropy = 397.26684362 energy(sigma->0) = 397.25947898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 1576
total energy-change (2. order) : 0.1126235E+03 (-0.1180548E+03)
number of electron 136.0000005 magnetization -1.6069870
augmentation part -8.3345658 magnetization 2.4160117
Broyden mixing:
rms(total) = 0.20506E+02 rms(broyden)= 0.20502E+02
rms(prec ) = 0.20541E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7154
2.1279 2.3994 2.2052 1.9119 1.3156 1.3156 1.0995 1.2821 1.2821 1.0498
1.0498 0.3619 0.7896 0.7896 0.7489 0.7489 0.3754 0.3754 0.6539 0.6539
0.0048 0.0026 0.0026 0.0003 0.5469 0.5469 0.5256 0.5256 0.2954 0.2954
0.4178 0.4178 0.4550 0.4230 0.2079 0.2079 0.3329 0.3329 0.2691 0.2691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -377.54213975
-Hartree energ DENC = -2492.60200706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -240.67463663
PAW double counting = 1367603.89974347 -1367049.40285616
entropy T*S EENTRO = -0.03289362
eigenvalues EBANDS = -713.85370495
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 509.87929298 eV
energy without entropy = 509.91218660 energy(sigma->0) = 509.89025752
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 1488
total energy-change (2. order) : 0.1048267E+03 (-0.4516486E+03)
number of electron 136.0000001 magnetization -0.3730806
augmentation part -8.2297684 magnetization 3.3212685
Broyden mixing:
rms(total) = 0.10172E+02 rms(broyden)= 0.10171E+02
rms(prec ) = 0.10290E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7109
2.3222 2.4615 2.1928 1.9257 1.1868 1.3602 1.3602 1.1591 1.1591 0.9974
0.9974 0.3640 0.7903 0.7903 0.3864 0.3864 0.7580 0.7580 0.6547 0.6547
0.4327 0.4327 0.0048 0.0026 0.0026 0.0003 0.5255 0.5255 0.5170 0.5170
0.2498 0.2498 0.1919 0.1919 0.4307 0.4307 0.4548 0.4091 0.3011 0.3011
0.3104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -377.54213975
-Hartree energ DENC = -2543.43411927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -203.60994058
PAW double counting = 2071820.98643506 -2071221.70569898
entropy T*S EENTRO = -0.00973939
eigenvalues EBANDS = -640.06660583
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 614.70597895 eV
energy without entropy = 614.71571834 energy(sigma->0) = 614.70922541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.1109154E+03 (-0.3329421E+03)
number of electron 136.0000002 magnetization -0.5718311
augmentation part -8.1238723 magnetization 3.4308722
Broyden mixing:
rms(total) = 0.14386E+02 rms(broyden)= 0.14386E+02
rms(prec ) = 0.14467E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6917
2.2938 2.4612 2.1730 1.9313 1.1877 1.2971 1.2971 1.1414 1.1414 0.9789
0.9789 0.8162 0.8162 0.3866 0.7740 0.7740 0.3950 0.3950 0.6544 0.6544
0.4481 0.4481 0.5466 0.5466 0.5095 0.5095 0.4498 0.4231 0.4231 0.4082
0.2047 0.2047 0.3068 0.3068 0.3064 0.2039 0.2039 0.0439 0.0048 0.0026
0.0026 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -377.54213975
-Hartree energ DENC = -2556.45380027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -106.36139233
PAW double counting = 2069532.71201182 -2068926.84820415
entropy T*S EENTRO = -0.02466441
eigenvalues EBANDS = -619.94817291
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 725.62142569 eV
energy without entropy = 725.64609011 energy(sigma->0) = 725.62964717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 2320
total energy-change (2. order) :-0.1816581E+03 (-0.9352248E+02)
number of electron 136.0000016 magnetization -0.8277016
augmentation part -8.0880512 magnetization 1.8657245
Broyden mixing:
rms(total) = 0.14808E+02 rms(broyden)= 0.14755E+02
rms(prec ) = 0.14916E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6776
2.3217 2.4622 2.1748 1.9097 1.1837 1.3014 1.3014 1.1395 1.1395 0.9840
0.9840 0.3846 0.8147 0.8147 0.4145 0.4145 0.7695 0.7695 0.6522 0.6522
0.4435 0.4435 0.5482 0.5482 0.5091 0.5091 0.4521 0.4214 0.4214 0.4004
0.2016 0.2016 0.3055 0.3055 0.2972 0.1908 0.0746 0.0326 0.0048 0.0026
0.0026 0.0003 0.2307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -377.54213975
-Hartree energ DENC = -2550.92426776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -123.69694050
PAW double counting = 2074803.43228212 -2074250.48794539
entropy T*S EENTRO = -0.01719978
eigenvalues EBANDS = -736.88827312
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 543.96330350 eV
energy without entropy = 543.98050328 energy(sigma->0) = 543.96903676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) :-0.2563212E+03 (-0.6062118E+03)
number of electron 136.0000025 magnetization -0.8665819
augmentation part -7.0824626 magnetization 3.2791552
Broyden mixing:
rms(total) = 0.15502E+02 rms(broyden)= 0.15468E+02
rms(prec ) = 0.15556E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6682
2.3442 2.4153 2.2124 1.9410 1.1482 1.3611 1.3611 1.1130 1.1130 0.9780
0.9780 0.8059 0.8059 0.3930 0.7900 0.7900 0.4101 0.4101 0.6551 0.6551
0.5572 0.5572 0.4341 0.4341 0.0802 0.4991 0.4991 0.4511 0.4026 0.4026
0.4134 0.2065 0.2065 0.3084 0.3084 0.2924 0.2924 0.1869 0.1424 0.0370
0.0048 0.0026 0.0026 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -377.54213975
-Hartree energ DENC = -2545.88547854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -146.45665979
PAW double counting = 2083007.80064662 -2082454.39062576
entropy T*S EENTRO = 0.02844166
eigenvalues EBANDS = -975.99983676
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 287.64213537 eV
energy without entropy = 287.61369371 energy(sigma->0) = 287.63265481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.3387933E+03 (-0.4851912E+02)
number of electron 136.0000033 magnetization -1.8819857
augmentation part -7.7213552 magnetization 1.4137204
Broyden mixing:
rms(total) = 0.13438E+02 rms(broyden)= 0.13434E+02
rms(prec ) = 0.13492E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6339
1.9906 2.1011 2.1011 1.8184 1.3970 1.3970 1.1304 1.1304 0.5656 0.5656
0.9181 0.9181 0.4052 0.4052 0.6531 0.6531 0.6231 0.6231 0.4157 0.4157
0.5901 0.5901 0.5355 0.5355 0.1103 0.4543 0.3938 0.3938 0.3450 0.2937
0.2937 0.1850 0.1602 0.1602 0.0389 0.0389 0.0041 0.0027 0.0027 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -377.54213975
-Hartree energ DENC = -2545.90006698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -139.75416136
PAW double counting = 2065990.35343044 -2065436.84598317
entropy T*S EENTRO = 0.01413546
eigenvalues EBANDS = -643.97760712
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 626.43539521 eV
energy without entropy = 626.42125975 energy(sigma->0) = 626.43068339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 61) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.8762368E+02 (-0.2463522E+04)
number of electron 135.9999988 magnetization -2.0505486
augmentation part -7.7733248 magnetization 2.5792376
Broyden mixing:
rms(total) = 0.92865E+01 rms(broyden)= 0.92790E+01
rms(prec ) = 0.94053E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6178
1.9542 2.1031 2.1031 1.8153 1.3989 1.3989 1.1314 1.1314 0.5683 0.5683
0.9164 0.9164 0.4013 0.4013 0.6498 0.6498 0.6240 0.6240 0.4145 0.4145
0.5903 0.5903 0.5370 0.5370 0.4554 0.1141 0.3936 0.3936 0.3451 0.2966
0.2966 0.1837 0.1585 0.1585 0.0392 0.0392 0.0039 0.0038 0.0038 0.0037
0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -377.54213975
-Hartree energ DENC = -2533.39872806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -219.15816874
PAW double counting = 2036795.38194981 -2036178.26267861
entropy T*S EENTRO = -0.02239436
eigenvalues EBANDS = -728.27391549
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 538.81171250 eV
energy without entropy = 538.83410685 energy(sigma->0) = 538.81917728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 62) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) : 0.7061204E+01 (-0.6020321E+02)
number of electron 136.0000000 magnetization -2.3150578
augmentation part -8.1175891 magnetization 0.5039145
Broyden mixing:
rms(total) = 0.75468E+01 rms(broyden)= 0.75433E+01
rms(prec ) = 0.77023E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6014
2.0832 2.0832 1.4060 1.8151 1.2594 1.2594 1.2859 1.2859 0.6407 0.6407
0.9247 0.9247 0.3872 0.3872 0.6504 0.6504 0.6360 0.6360 0.5840 0.5840
0.5387 0.5387 0.4437 0.4437 0.1722 0.4600 0.3974 0.3974 0.3436 0.3104
0.2731 0.1829 0.1648 0.1648 0.0994 0.0994 0.0472 0.0472 0.0038 0.0028
0.0028 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -377.54213975
-Hartree energ DENC = -2533.14193135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -215.08394915
PAW double counting = 2018141.63640065 -2017588.53855977
entropy T*S EENTRO = -0.00374051
eigenvalues EBANDS = -661.54095083
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 545.87291696 eV
energy without entropy = 545.87665748 energy(sigma->0) = 545.87416380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 63) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) : 0.2249145E+02 (-0.3909226E+01)
number of electron 136.0000001 magnetization -2.8476991
augmentation part -8.1172416 magnetization -1.0802620
Broyden mixing:
rms(total) = 0.76565E+01 rms(broyden)= 0.76564E+01
rms(prec ) = 0.78401E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6137
1.7739 1.7739 2.0110 2.0110 1.9741 1.2476 1.2476 0.7371 0.7371 0.9563
0.9563 0.5077 0.5077 0.4606 0.6944 0.6944 0.6465 0.6465 0.2011 0.4899
0.4899 0.5926 0.5926 0.5398 0.5398 0.4460 0.4155 0.4155 0.2126 0.2126
0.3497 0.3229 0.2804 0.1911 0.1911 0.1049 0.1049 0.0518 0.0518 0.0039
0.0028 0.0028 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -377.54213975
-Hartree energ DENC = -2531.54817989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -193.51050510
PAW double counting = 1983241.09304301 -1982685.18917492
entropy T*S EENTRO = -0.01754428
eigenvalues EBANDS = -665.00892454
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 568.36436222 eV
energy without entropy = 568.38190650 energy(sigma->0) = 568.37021032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 64) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) : 0.4136909E+02 (-0.4792544E+01)
number of electron 136.0000002 magnetization -3.0203266
augmentation part -8.1209453 magnetization -3.1509977
Broyden mixing:
rms(total) = 0.10099E+02 rms(broyden)= 0.10099E+02
rms(prec ) = 0.10298E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6119
1.9986 1.9986 2.0036 2.0036 1.9734 1.2002 1.2002 0.7495 0.7495 0.9388
0.9388 0.4832 0.4832 0.4094 0.6799 0.6799 0.2045 0.6251 0.6251 0.4423
0.4423 0.5995 0.5995 0.5516 0.5516 0.3258 0.3258 0.4592 0.4186 0.4186
0.2012 0.2012 0.3486 0.2929 0.2411 0.2411 0.1008 0.1008 0.0525 0.0525
0.0039 0.0028 0.0028 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -377.54213975
-Hartree energ DENC = -2534.18287185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -155.41769699
PAW double counting = 1922299.26660663 -1921736.55511456
entropy T*S EENTRO = -0.02882362
eigenvalues EBANDS = -665.89429851
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 609.73344904 eV
energy without entropy = 609.76227266 energy(sigma->0) = 609.74305691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 65) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.1798244E+04 (-0.1790768E+04)
number of electron 135.9999997 magnetization -2.8072806
augmentation part -8.5141783 magnetization -5.5938180
Broyden mixing:
rms(total) = 0.13075E+04 rms(broyden)= 0.13075E+04
rms(prec ) = 0.13075E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5499
1.9720 1.9720 1.6201 1.0863 1.0863 1.1081 1.1081 1.1346 1.1346 0.3812
0.3829 0.3829 0.6547 0.6547 0.6638 0.6638 0.5208 0.5208 0.2196 0.5400
0.5400 0.5099 0.5099 0.4116 0.4116 0.3529 0.2197 0.2197 0.2483 0.2483
0.2034 0.1009 0.1009 0.0511 0.0511 0.0038 0.0028 0.0028 0.0000 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -377.54213975
-Hartree energ DENC = -2531.99423092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -135.93308969
PAW double counting = 1900962.34302044 -1900378.93207392
entropy T*S EENTRO = -0.01909343
eigenvalues EBANDS = -2506.52101156
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1188.51083113 eV
energy without entropy = -1188.49173770 energy(sigma->0) = -1188.50446666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 66) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.2201387E+04 (-0.3763375E+03)
number of electron 135.9999995 magnetization -3.0539490
augmentation part -8.1396813 magnetization -7.7267352
Broyden mixing:
rms(total) = 0.11049E+02 rms(broyden)= 0.11035E+02
rms(prec ) = 0.11199E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5475
1.9800 1.9800 1.1319 1.1319 1.6123 1.1307 1.1307 1.1462 1.1462 0.3717
0.3717 0.5988 0.5988 0.6148 0.6148 0.6576 0.6576 0.3257 0.5491 0.5491
0.5254 0.5254 0.2238 0.4133 0.4133 0.3660 0.2862 0.2862 0.2315 0.2092
0.2092 0.1314 0.1089 0.1089 0.0492 0.0492 0.0037 0.0028 0.0028 0.0002
0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -377.54213975
-Hartree energ DENC = -2525.54263436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -123.64735616
PAW double counting = 1864385.34723420 -1863491.55772314
entropy T*S EENTRO = 0.00475558
eigenvalues EBANDS = -634.27399119
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1012.87593287 eV
energy without entropy = 1012.87117729 energy(sigma->0) = 1012.87434768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 67) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) :-0.3102213E+03 (-0.1607754E+02)
number of electron 136.0000000 magnetization -3.4900759
augmentation part -8.1387360 magnetization -5.6372876
Broyden mixing:
rms(total) = 0.12132E+02 rms(broyden)= 0.12131E+02
rms(prec ) = 0.12265E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5576
1.9947 1.9947 1.1849 1.1849 1.6108 1.2218 1.2218 1.3040 1.0020 0.3944
0.3891 0.3891 0.6412 0.6412 0.6718 0.6718 0.2156 0.5926 0.5926 0.5105
0.5105 0.4970 0.4970 0.4399 0.4399 0.4198 0.3670 0.3345 0.3345 0.2496
0.1960 0.1981 0.1981 0.0983 0.0983 0.0506 0.0506 0.0037 0.0028 0.0028
0.0002 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -377.54213975
-Hartree energ DENC = -2528.51524865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -82.35018050
PAW double counting = 1847355.16629892 -1846784.26699559
entropy T*S EENTRO = 0.04501199
eigenvalues EBANDS = -659.96990700
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 702.65462709 eV
energy without entropy = 702.60961511 energy(sigma->0) = 702.63962310
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 68) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) : 0.2953411E+02 (-0.7326175E+01)
number of electron 136.0000002 magnetization -3.3417875
augmentation part -8.1813504 magnetization -4.6147803
Broyden mixing:
rms(total) = 0.13633E+02 rms(broyden)= 0.13633E+02
rms(prec ) = 0.13769E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5539
2.0269 2.0269 1.2485 1.2485 1.5970 1.2544 1.2544 1.4081 0.8387 0.4232
0.4232 0.6323 0.6323 0.6554 0.6554 0.3047 0.3047 0.6167 0.6167 0.1844
0.5003 0.5003 0.4995 0.4995 0.4167 0.4167 0.4162 0.3608 0.3458 0.3458
0.2759 0.1859 0.1777 0.1777 0.1182 0.1182 0.0495 0.0495 0.0035 0.0029
0.0029 0.0002 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -377.54213975
-Hartree energ DENC = -2529.90657285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -48.95592109
PAW double counting = 1824190.44441092 -1823618.46351733
entropy T*S EENTRO = -0.00277514
eigenvalues EBANDS = -663.47253365
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 732.18873879 eV
energy without entropy = 732.19151393 energy(sigma->0) = 732.18966384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 69) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.6083516E+01 (-0.1640872E+01)
number of electron 136.0000001 magnetization -3.2810151
augmentation part -8.1570762 magnetization -4.7109428
Broyden mixing:
rms(total) = 0.13494E+02 rms(broyden)= 0.13494E+02
rms(prec ) = 0.13641E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5447
2.0169 2.0169 1.2432 1.2432 1.6110 1.2529 1.2529 1.3835 0.8470 0.6385
0.6385 0.3997 0.3997 0.6603 0.6603 0.3406 0.3406 0.5831 0.5831 0.1896
0.5212 0.5212 0.5104 0.5104 0.4228 0.4228 0.3789 0.3789 0.3622 0.3622
0.2405 0.1992 0.1992 0.1846 0.1302 0.1045 0.1045 0.0505 0.0505 0.0037
0.0028 0.0028 0.0002 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -377.54213975
-Hartree energ DENC = -2528.12071067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -58.21142512
PAW double counting = 1829174.69479526 -1828594.79370442
entropy T*S EENTRO = 0.00236029
eigenvalues EBANDS = -670.01174053
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 726.10522276 eV
energy without entropy = 726.10286247 energy(sigma->0) = 726.10443599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 70) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.3812224E+03 (-0.5199950E+03)
number of electron 136.0000016 magnetization 0.5363418
augmentation part -7.9774859 magnetization -1.2538771
Broyden mixing:
rms(total) = 0.17844E+02 rms(broyden)= 0.17815E+02
rms(prec ) = 0.17978E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5029
2.1814 1.8731 1.6446 1.5466 1.0546 1.0546 0.9199 0.6947 0.6947 0.3469
0.3469 0.5703 0.5703 0.4747 0.4747 0.5080 0.5080 0.5145 0.5145 0.4778
0.4047 0.4047 0.3833 0.3833 0.2049 0.2958 0.1274 0.1274 0.2092 0.1518
0.1518 0.0896 0.0896 0.0551 0.0551 0.0036 0.0028 0.0028 0.0002 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -377.54213975
-Hartree energ DENC = -2529.33638311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -55.50927013
PAW double counting = 1852496.28837904 -1851757.89302054
entropy T*S EENTRO = -0.00181468
eigenvalues EBANDS = -1211.21067736
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 344.88286116 eV
energy without entropy = 344.88467584 energy(sigma->0) = 344.88346605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 71) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) : 0.3095616E+03 (-0.4737002E+03)
number of electron 135.9999991 magnetization 0.7972906
augmentation part -8.1702359 magnetization -2.3195265
Broyden mixing:
rms(total) = 0.12882E+02 rms(broyden)= 0.12855E+02
rms(prec ) = 0.12956E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5006
2.1951 1.7677 1.7677 1.5340 1.0448 1.0448 0.9130 0.4199 0.4199 0.4978
0.4978 0.7003 0.7003 0.5772 0.5772 0.2234 0.5108 0.5108 0.5279 0.5279
0.4482 0.4482 0.4720 0.3599 0.3599 0.2967 0.2164 0.2164 0.1066 0.1066
0.1468 0.1468 0.1194 0.0473 0.0473 0.0203 0.0034 0.0029 0.0029 0.0003
0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -377.54213975
-Hartree energ DENC = -2536.09408319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -133.51227458
PAW double counting = 2091354.19028489 -2090800.72189525
entropy T*S EENTRO = -0.02415515
eigenvalues EBANDS = -631.93908207
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 654.44444258 eV
energy without entropy = 654.46859774 energy(sigma->0) = 654.45249430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 72) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.6531356E+02 (-0.2084436E+02)
number of electron 135.9999996 magnetization 0.7464836
augmentation part -8.4235469 magnetization 1.1028699
Broyden mixing:
rms(total) = 0.11491E+02 rms(broyden)= 0.11490E+02
rms(prec ) = 0.11544E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5067
2.2512 1.7500 1.7500 1.5516 1.0574 1.0574 0.9328 0.5791 0.5791 0.3911
0.3911 0.6468 0.6468 0.6692 0.6692 0.2471 0.5592 0.5592 0.5154 0.5154
0.4550 0.4550 0.4809 0.3756 0.3756 0.3028 0.3028 0.2991 0.2051 0.1506
0.1506 0.1009 0.1009 0.0850 0.0459 0.0459 0.0234 0.0034 0.0029 0.0029
0.0002 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -377.54213975
-Hartree energ DENC = -2529.87145646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -182.00281045
PAW double counting = 2110279.53258191 -2109726.19414276
entropy T*S EENTRO = 0.02551043
eigenvalues EBANDS = -654.90444689
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 589.13088372 eV
energy without entropy = 589.10537329 energy(sigma->0) = 589.12238024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 73) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.7146508E+02 (-0.1478919E+02)
number of electron 136.0000005 magnetization 0.9387026
augmentation part -8.3286079 magnetization -0.5448091
Broyden mixing:
rms(total) = 0.87093E+01 rms(broyden)= 0.87090E+01
rms(prec ) = 0.87355E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5088
2.2561 1.7506 1.7506 1.5387 1.0344 1.0344 0.7226 0.7226 0.8913 0.3818
0.3818 0.6025 0.6025 0.6940 0.6940 0.2471 0.4536 0.4536 0.5323 0.5323
0.4965 0.4965 0.5071 0.5071 0.4812 0.3199 0.3199 0.2923 0.2250 0.2010
0.1656 0.1656 0.0942 0.0942 0.0938 0.0524 0.0524 0.0284 0.0034 0.0029
0.0029 0.0002 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -377.54213975
-Hartree energ DENC = -2520.05905123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -243.34935079
PAW double counting = 2100195.00982162 -2099641.95965139
entropy T*S EENTRO = 0.00988323
eigenvalues EBANDS = -674.53149185
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 517.66580753 eV
energy without entropy = 517.65592430 energy(sigma->0) = 517.66251312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 74) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.1833810E+02 (-0.4972162E+01)
number of electron 136.0000014 magnetization 1.1721944
augmentation part -8.2025151 magnetization -0.8261265
Broyden mixing:
rms(total) = 0.68759E+01 rms(broyden)= 0.68756E+01
rms(prec ) = 0.69106E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5201
2.2475 1.7567 1.7567 1.4258 0.9082 0.9082 1.0029 1.0029 0.9655 0.9655
0.3913 0.3913 0.2510 0.4537 0.4537 0.5602 0.5602 0.5841 0.5841 0.5800
0.5259 0.5259 0.5012 0.5012 0.4820 0.3699 0.3699 0.3270 0.3270 0.2665
0.2167 0.1554 0.1554 0.0921 0.0921 0.0889 0.0509 0.0509 0.0256 0.0034
0.0029 0.0029 0.0002 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -377.54213975
-Hartree energ DENC = -2520.83671665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.23624626
PAW double counting = 2074184.73881213 -2073631.90072474
entropy T*S EENTRO = 0.00719165
eigenvalues EBANDS = -680.99025287
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 499.32771121 eV
energy without entropy = 499.32051955 energy(sigma->0) = 499.32531399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 75) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1194222E+02 (-0.2045331E+01)
number of electron 136.0000011 magnetization 1.3348440
augmentation part -8.0886688 magnetization -0.2004909
Broyden mixing:
rms(total) = 0.61387E+01 rms(broyden)= 0.61385E+01
rms(prec ) = 0.61650E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4829
2.3302 1.6326 1.4530 1.4530 1.0120 1.0120 0.6308 0.6308 0.6828 0.6828
0.3835 0.3835 0.5317 0.5317 0.5927 0.5927 0.2173 0.5488 0.5488 0.3973
0.3973 0.4143 0.4143 0.3376 0.3376 0.1826 0.1826 0.2516 0.1842 0.0959
0.0815 0.0815 0.0482 0.0482 0.0042 0.0027 0.0027 0.0017 0.0000 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -377.54213975
-Hartree energ DENC = -2528.38415927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -262.96872192
PAW double counting = 2105498.67055568 -2104946.05582911
entropy T*S EENTRO = 0.02902918
eigenvalues EBANDS = -676.45102729
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 487.38549521 eV
energy without entropy = 487.35646603 energy(sigma->0) = 487.37581881
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 76) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) : 0.3761400E+01 (-0.1326341E+02)
number of electron 136.0000012 magnetization 1.2414207
augmentation part -8.1677487 magnetization 0.7354206
Broyden mixing:
rms(total) = 0.66534E+01 rms(broyden)= 0.66533E+01
rms(prec ) = 0.66913E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4823
2.3288 1.6439 1.4551 1.4551 1.0121 1.0121 0.6374 0.6374 0.6993 0.6993
0.5989 0.5989 0.3470 0.3470 0.2205 0.5877 0.5877 0.5809 0.4131 0.4131
0.4541 0.4541 0.3976 0.3976 0.3438 0.3438 0.2534 0.1439 0.1439 0.1582
0.1361 0.0840 0.0840 0.0426 0.0426 0.0107 0.0042 0.0027 0.0027 0.0000
0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -377.54213975
-Hartree energ DENC = -2534.87143734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -262.72691158
PAW double counting = 2243562.95601616 -2243010.76430685
entropy T*S EENTRO = 0.00277474
eigenvalues EBANDS = -665.99488748
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 491.14689559 eV
energy without entropy = 491.14412085 energy(sigma->0) = 491.14597068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 77) ---------------------------------------
eigenvalue-minimisations : 1672
total energy-change (2. order) :-0.7929256E+01 (-0.2854971E+01)
number of electron 136.0000010 magnetization 1.1357722
augmentation part -8.1678557 magnetization 0.0223482
Broyden mixing:
rms(total) = 0.65768E+01 rms(broyden)= 0.65768E+01
rms(prec ) = 0.66126E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4895
2.2804 1.7983 1.4731 1.4731 1.1718 0.7009 0.7009 0.9058 0.7553 0.7553
0.5918 0.5918 0.4148 0.4148 0.2193 0.5582 0.5582 0.4316 0.4316 0.5608
0.4514 0.4514 0.3955 0.3955 0.3331 0.3331 0.1609 0.1609 0.2610 0.2610
0.1755 0.1108 0.0838 0.0838 0.0491 0.0491 0.0078 0.0028 0.0028 0.0025
0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -377.54213975
-Hartree energ DENC = -2535.47499465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.83689462
PAW double counting = 2249188.87549000 -2248636.09690315
entropy T*S EENTRO = -0.00450027
eigenvalues EBANDS = -670.79020537
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 483.21763988 eV
energy without entropy = 483.22214015 energy(sigma->0) = 483.21913997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 78) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.4299868E+01 (-0.1059592E+01)
number of electron 136.0000005 magnetization 0.9993708
augmentation part -8.0790474 magnetization -0.3935179
Broyden mixing:
rms(total) = 0.50948E+01 rms(broyden)= 0.50945E+01
rms(prec ) = 0.51508E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4986
2.2286 1.8131 1.4746 1.4746 1.1952 0.7621 0.7621 0.8832 0.8832 0.9025
0.4350 0.4350 0.2263 0.5852 0.5852 0.6101 0.6101 0.4641 0.4641 0.4715
0.4715 0.3571 0.3571 0.3928 0.3928 0.3711 0.3476 0.3476 0.1631 0.1631
0.2498 0.1717 0.1113 0.0830 0.0830 0.0486 0.0486 0.0067 0.0027 0.0027
0.0020 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -377.54213975
-Hartree energ DENC = -2534.87465913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -268.74310132
PAW double counting = 2242576.72783398 -2242024.04653573
entropy T*S EENTRO = -0.01630386
eigenvalues EBANDS = -672.67511002
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 478.91777186 eV
energy without entropy = 478.93407572 energy(sigma->0) = 478.92320648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 79) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) :-0.4373663E+01 (-0.7493672E+00)
number of electron 136.0000007 magnetization 0.8727833
augmentation part -8.0349162 magnetization -0.2788231
Broyden mixing:
rms(total) = 0.41427E+01 rms(broyden)= 0.41426E+01
rms(prec ) = 0.41931E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5020
2.1990 1.9778 1.1935 1.1935 1.1679 1.1160 1.1160 0.7921 0.7921 0.7925
0.7298 0.7298 0.2370 0.4073 0.4073 0.5534 0.5534 0.4901 0.4901 0.5575
0.4154 0.4154 0.1757 0.1757 0.4262 0.4050 0.4050 0.3575 0.3575 0.2975
0.2975 0.2700 0.1921 0.1199 0.0790 0.0790 0.0513 0.0513 0.0112 0.0030
0.0028 0.0028 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -377.54213975
-Hartree energ DENC = -2536.27970282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -272.21616509
PAW double counting = 2223736.46229612 -2223183.91666584
entropy T*S EENTRO = 0.01747045
eigenvalues EBANDS = -672.06877231
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 474.54410847 eV
energy without entropy = 474.52663802 energy(sigma->0) = 474.53828499
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----------------------------------------- Iteration 1( 80) ---------------------------------------
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| |
| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| Error EDDDAV: Call to ZHEGV failed. Returncode = 7 1 8 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
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