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 18:57:08
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 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
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.32 0.73
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
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 H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE 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
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 = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 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
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 H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (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 0.233 0.237 0.057- 21 2.34 17 2.37
2 0.502 0.016 0.047- 32 1.93 11 2.42 29 2.48
3 0.489 0.304 0.221- 7 1.26 6 1.73
4 0.040 0.796 0.064- 9 1.91 16 2.64
5 0.109 0.055 0.305- 10 2.66
6 0.390 0.369 0.141- 7 1.11 3 1.73 28 2.30 23 2.41
7 0.448 0.365 0.235- 6 1.11 3 1.26
8 0.296 0.987 0.520- 27 0.97 10 1.96
9 0.100 0.772 0.228- 16 1.30 4 1.91 31 2.22
10 0.183 0.932 0.392- 8 1.96 16 2.57 5 2.66
11 0.583 0.056 0.844- 2 2.42 32 2.49
12 0.243 0.147 0.748-
13 0.863 0.795 0.508- 26 2.55
14 0.356 0.909 0.887-
15 0.477 0.489 0.035- 28 2.27 23 2.30
16 0.059 0.821 0.303- 9 1.30 10 2.57 4 2.64
17 0.931 0.214 0.037- 1 2.37
18 0.096 0.673 0.608- 19 1.86
19 0.229 0.749 0.647- 26 1.51 18 1.86
20 0.413 0.484 0.380-
21 0.161 0.323 0.917- 22 2.28 1 2.34 23 2.50 28 2.62 24 2.64
22 0.261 0.396 0.768- 24 0.98 23 2.17 21 2.28 28 2.39
23 0.438 0.391 0.924- 28 0.23 22 2.17 15 2.30 6 2.41 21 2.50 24 2.54
24 0.315 0.363 0.712- 22 0.98 23 2.54 21 2.64
25 0.793 0.636 0.080- 35 1.43
26 0.143 0.817 0.630- 19 1.51 13 2.55
27 0.252 0.016 0.584- 8 0.97
28 0.459 0.387 0.937- 23 0.23 15 2.27 6 2.30 22 2.39 21 2.62
29 0.821 0.005 0.077- 32 0.79 2 2.48
30 0.171 0.364 0.439-
31 0.253 0.677 0.257- 9 2.22
32 0.751 0.013 0.025- 29 0.79 2 1.93 11 2.49
33 0.199 0.982 0.126-
34 0.489 0.932 0.332-
35 0.911 0.634 0.978- 25 1.43
-----------------------------------------------------------------------------
| |
| 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)
0.232750510 0.236933030 0.056651350
0.501845310 0.016134660 0.047398550
0.489268650 0.303607100 0.221356420
0.039799910 0.796458490 0.063837610
0.108557900 0.055054650 0.304735880
0.389572780 0.368601320 0.140639860
0.447586660 0.365279790 0.234599240
0.296349540 0.986851780 0.519963050
0.100381540 0.772024450 0.228469390
0.182919720 0.931944010 0.392390900
0.583155400 0.056357820 0.843977480
0.242538490 0.146985150 0.747757460
0.862787790 0.795443230 0.508195520
0.355518390 0.908587270 0.886504040
0.477246230 0.489425170 0.034716880
0.058926850 0.821135610 0.302741940
0.930547330 0.214137030 0.037051690
0.095586660 0.672799550 0.608401110
0.229459310 0.748596930 0.646629600
0.412538750 0.484462670 0.380158520
0.160966450 0.323219960 0.916693070
0.260744630 0.395913130 0.768198790
0.437904830 0.390649120 0.924322290
0.315297060 0.363399300 0.711853060
0.793054070 0.636323310 0.079932300
0.142690560 0.817103870 0.629958300
0.252387940 0.016457900 0.583959210
0.459155550 0.387177070 0.937348670
0.820835960 0.005007900 0.076990500
0.171133110 0.364311220 0.439376550
0.253397790 0.677445640 0.256574150
0.751304230 0.013392710 0.024895510
0.199281420 0.981545070 0.126086340
0.489014840 0.931857810 0.331952550
0.910921590 0.634044110 0.977569870
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= 105
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 2 1
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 1.00 16.00
Ionic Valenz
ZVAL = 4.00 1.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.32 0.73
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 = 0.24E-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 37
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)
0.23275051 0.23693303 0.05665135
0.50184531 0.01613466 0.04739855
0.48926865 0.30360710 0.22135642
0.03979991 0.79645849 0.06383761
0.10855790 0.05505465 0.30473588
0.38957278 0.36860132 0.14063986
0.44758666 0.36527979 0.23459924
0.29634954 0.98685178 0.51996305
0.10038154 0.77202445 0.22846939
0.18291972 0.93194401 0.39239090
0.58315540 0.05635782 0.84397748
0.24253849 0.14698515 0.74775746
0.86278779 0.79544323 0.50819552
0.35551839 0.90858727 0.88650404
0.47724623 0.48942517 0.03471688
0.05892685 0.82113561 0.30274194
0.93054733 0.21413703 0.03705169
0.09558666 0.67279955 0.60840111
0.22945931 0.74859693 0.64662960
0.41253875 0.48446267 0.38015852
0.16096645 0.32321996 0.91669307
0.26074463 0.39591313 0.76819879
0.43790483 0.39064912 0.92432229
0.31529706 0.36339930 0.71185306
0.79305407 0.63632331 0.07993230
0.14269056 0.81710387 0.62995830
0.25238794 0.01645790 0.58395921
0.45915555 0.38717707 0.93734867
0.82083596 0.00500790 0.07699050
0.17113311 0.36431122 0.43937655
0.25339779 0.67744564 0.25657415
0.75130423 0.01339271 0.02489551
0.19928142 0.98154507 0.12608634
0.48901484 0.93185781 0.33195255
0.91092159 0.63404411 0.97756987
position of ions in cartesian coordinates (Angst):
1.78359043 4.65883786 0.61394541
3.84569080 0.31725743 0.51367041
3.74931459 5.96985677 2.39889708
0.30499069 15.66084293 0.69182478
0.83189004 1.08254509 3.30250196
2.98533517 7.24784462 1.52415073
3.42990133 7.18253304 2.54241296
2.27095616 19.40456524 5.63497476
0.76923378 15.18039396 2.47598218
1.40173211 18.32490826 4.25244220
4.46877815 1.10816945 9.14640338
1.85859670 2.89018370 8.10364201
6.61162911 15.64087978 5.50744698
2.72437297 17.86564235 9.60727477
3.65718559 9.62361606 0.37623585
0.45156234 16.14607161 3.28089312
7.13087724 4.21059783 0.40153880
0.73249013 13.22932483 6.59340101
1.75836964 14.71973629 7.00769310
3.16132570 9.52603793 4.11987672
1.23350200 6.35550640 9.93444114
1.99811217 7.78487947 8.32517002
3.35570850 7.68137271 10.01712098
2.41615290 7.14555678 7.71453669
6.07725264 12.51208888 0.86624712
1.09345203 16.06679511 6.82702189
1.93407402 0.32361333 6.32851779
3.51855490 7.61310145 10.15829125
6.29014805 0.09847084 0.83436607
1.31141014 7.16348795 4.76163791
1.94181260 13.32068136 2.78056077
5.75731944 0.26334220 0.26979911
1.52711345 19.30021887 1.36643045
3.74736962 18.32321330 3.59745609
6.98048324 12.46727274 10.59417885
--------------------------------------------------------------------------------------------------------
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 254506. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3174. kBytes
fftplans : 19938. kBytes
grid : 66726. kBytes
one-center: 215. kBytes
wavefun : 134453. 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 35.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1366
Maximum index for augmentation-charges 1479 (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 : 1680
total energy-change (2. order) : 0.1779565E+04 (-0.3876168E+04)
number of electron 136.0000000 magnetization 35.0000000
augmentation part 136.0000000 magnetization 35.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 120.23711170
-Hartree energ DENC = -2138.84018529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -286.08255383
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = 0.01273740
eigenvalues EBANDS = -257.22005860
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1779.56511959 eV
energy without entropy = 1779.55238219 energy(sigma->0) = 1779.56087379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2370
total energy-change (2. order) :-0.6886368E+03 (-0.6464051E+03)
number of electron 136.0000000 magnetization 35.0000000
augmentation part 136.0000000 magnetization 35.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 120.23711170
-Hartree energ DENC = -2138.84018529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -286.08255383
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02055236
eigenvalues EBANDS = -945.82356062
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1090.92832781 eV
energy without entropy = 1090.94888017 energy(sigma->0) = 1090.93517860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3045
total energy-change (2. order) :-0.1721746E+03 (-0.1670558E+03)
number of electron 136.0000000 magnetization 35.0000000
augmentation part 136.0000000 magnetization 35.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 120.23711170
-Hartree energ DENC = -2138.84018529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -286.08255383
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.00721326
eigenvalues EBANDS = -1118.01149774
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 918.75372980 eV
energy without entropy = 918.76094305 energy(sigma->0) = 918.75613421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2406
total energy-change (2. order) :-0.1379919E+02 (-0.1352786E+02)
number of electron 136.0000000 magnetization 35.0000000
augmentation part 136.0000000 magnetization 35.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 120.23711170
-Hartree energ DENC = -2138.84018529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -286.08255383
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02960442
eigenvalues EBANDS = -1131.78829395
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 904.95454241 eV
energy without entropy = 904.98414683 energy(sigma->0) = 904.96441055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2496
total energy-change (2. order) :-0.5237560E+00 (-0.5217915E+00)
number of electron 135.9999988 magnetization 31.1397779
augmentation part -8.8798711 magnetization 22.0580800
Broyden mixing:
rms(total) = 0.12481E+03 rms(broyden)= 0.12481E+03
rms(prec ) = 0.12488E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 120.23711170
-Hartree energ DENC = -2138.84018529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -286.08255383
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.03041388
eigenvalues EBANDS = -1132.31124046
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 904.43078646 eV
energy without entropy = 904.46120033 energy(sigma->0) = 904.44092441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2781
total energy-change (2. order) : 0.6586939E+02 (-0.8482781E+02)
number of electron 136.0000000 magnetization 28.7440798
augmentation part -7.9978595 magnetization 18.1898461
Broyden mixing:
rms(total) = 0.37908E+02 rms(broyden)= 0.37908E+02
rms(prec ) = 0.38246E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7849
0.7849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 120.23711170
-Hartree energ DENC = -2457.69171134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.37501718
PAW double counting = 1897404.24954746 -1896850.60680070
entropy T*S EENTRO = -0.01542464
eigenvalues EBANDS = -769.58532074
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 970.30017225 eV
energy without entropy = 970.31559689 energy(sigma->0) = 970.30531380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2463
total energy-change (2. order) : 0.9304699E+01 (-0.2957703E+02)
number of electron 135.9999995 magnetization 25.8387100
augmentation part -7.9344173 magnetization 18.1893115
Broyden mixing:
rms(total) = 0.23387E+02 rms(broyden)= 0.23387E+02
rms(prec ) = 0.24206E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8856
1.2114 0.5599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 120.23711170
-Hartree energ DENC = -2383.73030985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.24700505
PAW double counting = 1186299.75115225 -1185747.67060983
entropy T*S EENTRO = -0.02504083
eigenvalues EBANDS = -836.79821440
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 979.60487169 eV
energy without entropy = 979.62991252 energy(sigma->0) = 979.61321863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2667
total energy-change (2. order) :-0.6113555E+01 (-0.5722022E+02)
number of electron 135.9999999 magnetization 23.9360985
augmentation part -7.9130578 magnetization 16.7811452
Broyden mixing:
rms(total) = 0.15581E+02 rms(broyden)= 0.15581E+02
rms(prec ) = 0.16734E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7800
1.3741 0.6763 0.2895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 120.23711170
-Hartree energ DENC = -2427.58812996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -248.59323569
PAW double counting = 1513706.68749024 -1513155.81370181
entropy T*S EENTRO = -0.02801930
eigenvalues EBANDS = -801.49798572
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 973.49131716 eV
energy without entropy = 973.51933646 energy(sigma->0) = 973.50065693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2334
total energy-change (2. order) : 0.6739740E+02 (-0.1358746E+02)
number of electron 135.9999999 magnetization 23.6755278
augmentation part -8.1103658 magnetization 13.1268249
Broyden mixing:
rms(total) = 0.14470E+02 rms(broyden)= 0.14470E+02
rms(prec ) = 0.14618E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6085
1.3902 0.6744 0.2946 0.0747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 120.23711170
-Hartree energ DENC = -2413.69236174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -248.23580605
PAW double counting = 1443238.02172242 -1442687.66098031
entropy T*S EENTRO = -0.00572406
eigenvalues EBANDS = -747.86303053
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1040.88871914 eV
energy without entropy = 1040.89444320 energy(sigma->0) = 1040.89062716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2316
total energy-change (2. order) :-0.4811637E+00 (-0.3279666E+01)
number of electron 135.9999999 magnetization 23.6742612
augmentation part -8.2156521 magnetization 12.7853144
Broyden mixing:
rms(total) = 0.25527E+02 rms(broyden)= 0.25527E+02
rms(prec ) = 0.25587E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5197
1.4049 0.6524 0.2932 0.1239 0.1239
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 120.23711170
-Hartree energ DENC = -2417.65658370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -249.23264827
PAW double counting = 1462765.38855610 -1462215.16107044
entropy T*S EENTRO = -0.04380807
eigenvalues EBANDS = -743.21178956
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1040.40755546 eV
energy without entropy = 1040.45136352 energy(sigma->0) = 1040.42215815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2685
total energy-change (2. order) :-0.1438368E+00 (-0.2120156E+00)
number of electron 135.9999999 magnetization 23.7266859
augmentation part -8.2080684 magnetization 12.8634729
Broyden mixing:
rms(total) = 0.26292E+02 rms(broyden)= 0.26292E+02
rms(prec ) = 0.26351E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4440
1.4072 0.6514 0.3029 0.1400 0.1400 0.0229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 120.23711170
-Hartree energ DENC = -2417.60183898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -249.16701757
PAW double counting = 1461337.71270279 -1460787.48423397
entropy T*S EENTRO = -0.04533096
eigenvalues EBANDS = -743.47546206
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1040.26371864 eV
energy without entropy = 1040.30904960 energy(sigma->0) = 1040.27882896
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2505
total energy-change (2. order) :-0.1021562E-01 (-0.2170064E-01)
number of electron 135.9999999 magnetization 23.6231618
augmentation part -8.2163792 magnetization 12.6718213
Broyden mixing:
rms(total) = 0.24923E+02 rms(broyden)= 0.24923E+02
rms(prec ) = 0.24990E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3910
1.4077 0.6482 0.2991 0.1444 0.1444 0.0542 0.0388
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 120.23711170
-Hartree energ DENC = -2417.91347546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -248.85087326
PAW double counting = 1478655.48583426 -1478105.21000622
entropy T*S EENTRO = -0.02297876
eigenvalues EBANDS = -743.55989694
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1040.25350302 eV
energy without entropy = 1040.27648177 energy(sigma->0) = 1040.26116260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2595
total energy-change (2. order) : 0.1351340E+01 (-0.1563022E+00)
number of electron 135.9999998 magnetization 23.1573379
augmentation part -8.2156651 magnetization 12.8585235
Broyden mixing:
rms(total) = 0.28040E+02 rms(broyden)= 0.28040E+02
rms(prec ) = 0.28086E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4486
1.4094 0.6539 0.3619 0.3619 0.2307 0.2307 0.1700 0.1700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 120.23711170
-Hartree energ DENC = -2416.26580651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -248.68776309
PAW double counting = 1453945.84262557 -1453395.59285667
entropy T*S EENTRO = -0.02988827
eigenvalues EBANDS = -743.98636736
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1041.60484307 eV
energy without entropy = 1041.63473133 energy(sigma->0) = 1041.61480582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2091
total energy-change (2. order) : 0.3347162E+01 (-0.4894150E+00)
number of electron 135.9999999 magnetization 23.3754060
augmentation part -8.2121011 magnetization 12.5515089
Broyden mixing:
rms(total) = 0.27887E+02 rms(broyden)= 0.27887E+02
rms(prec ) = 0.27937E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4369
1.4140 0.6647 0.3763 0.3763 0.2846 0.2846 0.1721 0.1721 0.1876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 120.23711170
-Hartree energ DENC = -2421.35577734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -247.36359801
PAW double counting = 1441656.93281764 -1441106.60625700
entropy T*S EENTRO = -0.00167661
eigenvalues EBANDS = -736.97840260
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1044.95200549 eV
energy without entropy = 1044.95368209 energy(sigma->0) = 1044.95256436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2037
total energy-change (2. order) :-0.1103946E+01 (-0.2342734E+00)
number of electron 135.9999998 magnetization 23.5428802
augmentation part -8.2170509 magnetization 12.3819241
Broyden mixing:
rms(total) = 0.24778E+02 rms(broyden)= 0.24778E+02
rms(prec ) = 0.24845E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4924
1.3877 0.5207 0.5207 0.6312 0.4676 0.4676 0.3492 0.2341 0.1726 0.1726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 120.23711170
-Hartree energ DENC = -2420.55180623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -247.71951463
PAW double counting = 1443575.11228189 -1443024.86042223
entropy T*S EENTRO = 0.01353769
eigenvalues EBANDS = -738.47091594
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1043.84805994 eV
energy without entropy = 1043.83452225 energy(sigma->0) = 1043.84354738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.2823744E+01 (-0.1655424E+01)
number of electron 135.9999998 magnetization 23.4011335
augmentation part -8.2279117 magnetization 13.0927509
Broyden mixing:
rms(total) = 0.22195E+02 rms(broyden)= 0.22195E+02
rms(prec ) = 0.22242E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4738
1.3864 0.5846 0.5846 0.6141 0.4931 0.4931 0.3467 0.2376 0.1725 0.1725
0.1270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 120.23711170
-Hartree energ DENC = -2423.40613181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -249.87429635
PAW double counting = 1383350.26460470 -1382800.32275143
entropy T*S EENTRO = 0.01545007
eigenvalues EBANDS = -735.97745909
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1041.02431549 eV
energy without entropy = 1041.00886541 energy(sigma->0) = 1041.01916546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2100
total energy-change (2. order) : 0.5272717E+01 (-0.1645676E+01)
number of electron 135.9999999 magnetization 23.4909570
augmentation part -8.2238169 magnetization 11.3722912
Broyden mixing:
rms(total) = 0.23383E+02 rms(broyden)= 0.23383E+02
rms(prec ) = 0.23416E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4462
1.3845 0.5995 0.5995 0.6130 0.4930 0.4930 0.3480 0.2384 0.1726 0.1726
0.1202 0.1202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 120.23711170
-Hartree energ DENC = -2431.95425381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -245.16025245
PAW double counting = 1322635.37291193 -1322085.97376648
entropy T*S EENTRO = 0.00701326
eigenvalues EBANDS = -726.31951946
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1046.29703239 eV
energy without entropy = 1046.29001913 energy(sigma->0) = 1046.29469464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2577
total energy-change (2. order) :-0.1523136E+00 (-0.2826149E+00)
number of electron 135.9999999 magnetization 22.8851900
augmentation part -8.2359071 magnetization 11.0765247
Broyden mixing:
rms(total) = 0.22008E+02 rms(broyden)= 0.22008E+02
rms(prec ) = 0.22044E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5134
1.4109 0.7017 0.7017 0.6756 0.4327 0.4327 0.2409 0.5299 0.5299 0.1724
0.1724 0.3591 0.3139
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 120.23711170
-Hartree energ DENC = -2431.71974191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -244.27126030
PAW double counting = 1317519.91029165 -1316970.59953432
entropy T*S EENTRO = 0.01851978
eigenvalues EBANDS = -727.51845553
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1046.14471876 eV
energy without entropy = 1046.12619898 energy(sigma->0) = 1046.13854550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.6813117E+01 (-0.6364464E+00)
number of electron 135.9999999 magnetization 22.0205345
augmentation part -8.2209705 magnetization 11.2232968
Broyden mixing:
rms(total) = 0.21211E+02 rms(broyden)= 0.21211E+02
rms(prec ) = 0.21255E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5451
1.4983 0.8367 0.8367 0.7671 0.5128 0.5128 0.2411 0.5158 0.5158 0.1724
0.1724 0.3678 0.3410 0.3410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 120.23711170
-Hartree energ DENC = -2434.86740386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -250.87452013
PAW double counting = 1324899.44072599 -1324350.00213732
entropy T*S EENTRO = -0.03121138
eigenvalues EBANDS = -724.65875097
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1039.33160172 eV
energy without entropy = 1039.36281310 energy(sigma->0) = 1039.34200552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2505
total energy-change (2. order) :-0.1703082E+01 (-0.4929018E+00)
number of electron 135.9999998 magnetization 21.5911151
augmentation part -8.1913102 magnetization 9.8728535
Broyden mixing:
rms(total) = 0.22980E+02 rms(broyden)= 0.22980E+02
rms(prec ) = 0.23012E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5475
1.5717 0.8756 0.8756 0.5362 0.5362 0.6128 0.5711 0.5711 0.2411 0.3749
0.3749 0.3912 0.3358 0.1724 0.1724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 120.23711170
-Hartree energ DENC = -2438.79867142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.47700298
PAW double counting = 1313636.94768777 -1313087.63165060
entropy T*S EENTRO = -0.02711457
eigenvalues EBANDS = -720.70962742
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1037.62852018 eV
energy without entropy = 1037.65563475 energy(sigma->0) = 1037.63755837
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2076
total energy-change (2. order) :-0.1165440E+01 (-0.4454891E+00)
number of electron 135.9999998 magnetization 20.7382527
augmentation part -8.1665906 magnetization 8.7384804
Broyden mixing:
rms(total) = 0.20466E+02 rms(broyden)= 0.20466E+02
rms(prec ) = 0.20488E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6022
1.6770 0.8398 0.8398 1.0342 1.0342 0.2411 0.4911 0.4911 0.1724 0.1724
0.5112 0.5112 0.5093 0.3780 0.3780 0.3547
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 120.23711170
-Hartree energ DENC = -2445.97174489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.49778484
PAW double counting = 1380339.28467722 -1379790.20873501
entropy T*S EENTRO = 0.01648628
eigenvalues EBANDS = -713.48471781
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1036.46308035 eV
energy without entropy = 1036.44659407 energy(sigma->0) = 1036.45758493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) : 0.3965010E+01 (-0.2334548E+01)
number of electron 135.9999999 magnetization 20.3271714
augmentation part -8.1275351 magnetization 7.4898182
Broyden mixing:
rms(total) = 0.16712E+02 rms(broyden)= 0.16712E+02
rms(prec ) = 0.16733E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5954
1.6568 0.8242 0.8242 1.0548 1.0548 0.2411 0.4811 0.4811 0.6316 0.6316
0.1724 0.1724 0.4705 0.3928 0.3928 0.3480 0.2912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 120.23711170
-Hartree energ DENC = -2456.80145332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -248.68475201
PAW double counting = 1519600.66469995 -1519051.95903481
entropy T*S EENTRO = 0.02164271
eigenvalues EBANDS = -703.13791188
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1040.42809003 eV
energy without entropy = 1040.40644732 energy(sigma->0) = 1040.42087579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2487
total energy-change (2. order) : 0.2922305E+01 (-0.9399384E+00)
number of electron 135.9999999 magnetization 20.2006040
augmentation part -8.1032559 magnetization 6.6511911
Broyden mixing:
rms(total) = 0.15540E+02 rms(broyden)= 0.15540E+02
rms(prec ) = 0.15557E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6054
1.6169 1.0879 1.0879 0.8197 0.8197 0.7634 0.7634 0.2411 0.4856 0.4856
0.1724 0.1724 0.4159 0.4159 0.4176 0.3913 0.3913 0.3492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 120.23711170
-Hartree energ DENC = -2457.82907965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -245.33418537
PAW double counting = 1535447.69269449 -1534899.06900102
entropy T*S EENTRO = 0.04273728
eigenvalues EBANDS = -702.47766995
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1043.35039517 eV
energy without entropy = 1043.30765789 energy(sigma->0) = 1043.33614941
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1983
total energy-change (2. order) :-0.6790727E+01 (-0.3243935E+00)
number of electron 135.9999998 magnetization 19.9100037
augmentation part -8.0927073 magnetization 6.1372885
Broyden mixing:
rms(total) = 0.15573E+02 rms(broyden)= 0.15573E+02
rms(prec ) = 0.15591E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6131
1.6180 1.1669 1.1669 0.8120 0.8120 0.8569 0.8569 0.4877 0.4877 0.2411
0.4759 0.4759 0.1724 0.1724 0.3936 0.3936 0.3873 0.3642 0.3080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 120.23711170
-Hartree energ DENC = -2459.25473838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -250.65139277
PAW double counting = 1592629.11842668 -1592080.31758904
entropy T*S EENTRO = 0.03360049
eigenvalues EBANDS = -702.69353827
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1036.55966810 eV
energy without entropy = 1036.52606761 energy(sigma->0) = 1036.54846793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2214
total energy-change (2. order) :-0.8010485E+00 (-0.1615300E+00)
number of electron 135.9999998 magnetization 19.4222271
augmentation part -8.0953744 magnetization 5.5979664
Broyden mixing:
rms(total) = 0.14483E+02 rms(broyden)= 0.14483E+02
rms(prec ) = 0.14504E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6620
1.7466 1.3263 1.3263 0.8112 0.8112 0.9938 0.9938 0.2411 0.4856 0.4856
0.6134 0.6134 0.1724 0.1724 0.4446 0.4446 0.4147 0.4147 0.3832 0.3448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 120.23711170
-Hartree energ DENC = -2460.70240887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -250.70317713
PAW double counting = 1651072.51947123 -1650523.66042948
entropy T*S EENTRO = 0.01400645
eigenvalues EBANDS = -702.03374201
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1035.75861958 eV
energy without entropy = 1035.74461314 energy(sigma->0) = 1035.75395077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2145
total energy-change (2. order) : 0.8585544E+01 (-0.1012375E+01)
number of electron 135.9999998 magnetization 19.3083224
augmentation part -8.1012132 magnetization 5.4771728
Broyden mixing:
rms(total) = 0.14861E+02 rms(broyden)= 0.14861E+02
rms(prec ) = 0.14877E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6612
1.6806 1.4120 1.4120 0.8116 0.8116 1.0787 1.0787 0.2411 0.4862 0.4862
0.6550 0.6550 0.1724 0.1724 0.4262 0.4262 0.4224 0.3879 0.3879 0.3507
0.3316
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 120.23711170
-Hartree energ DENC = -2458.85230309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -242.34400773
PAW double counting = 1667851.80784705 -1667303.01284562
entropy T*S EENTRO = 0.02627233
eigenvalues EBANDS = -703.60569838
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1044.34416396 eV
energy without entropy = 1044.31789163 energy(sigma->0) = 1044.33540651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2388
total energy-change (2. order) :-0.5562559E+00 (-0.1648465E+00)
number of electron 135.9999998 magnetization 18.8960105
augmentation part -8.1073881 magnetization 5.4527496
Broyden mixing:
rms(total) = 0.15313E+02 rms(broyden)= 0.15313E+02
rms(prec ) = 0.15330E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6756
1.8043 1.6232 1.6232 0.8100 0.8100 0.9969 0.9969 0.2411 0.7075 0.7075
0.4863 0.4863 0.1724 0.1724 0.4170 0.4170 0.4266 0.4266 0.4014 0.4014
0.3894 0.3460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 120.23711170
-Hartree energ DENC = -2455.94192488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -242.86512970
PAW double counting = 1708604.02356429 -1708055.15851662
entropy T*S EENTRO = 0.00953607
eigenvalues EBANDS = -706.60452052
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1043.78790804 eV
energy without entropy = 1043.77837196 energy(sigma->0) = 1043.78472935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2100
total energy-change (2. order) :-0.2243108E+01 (-0.7562375E-01)
number of electron 135.9999999 magnetization 17.8730359
augmentation part -8.1135138 magnetization 5.0380521
Broyden mixing:
rms(total) = 0.14248E+02 rms(broyden)= 0.14248E+02
rms(prec ) = 0.14261E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7339
2.0735 2.0735 2.0316 0.8103 0.8103 1.0093 1.0093 0.2411 0.8102 0.8102
0.4857 0.4857 0.1724 0.1724 0.4885 0.4885 0.4634 0.4634 0.4258 0.4258
0.4046 0.3784 0.3460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 120.23711170
-Hartree energ DENC = -2454.39501556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -245.06840381
PAW double counting = 1781036.82481271 -1780487.81086077
entropy T*S EENTRO = 0.00630904
eigenvalues EBANDS = -708.33694085
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1041.54480016 eV
energy without entropy = 1041.53849112 energy(sigma->0) = 1041.54269715
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2118
total energy-change (2. order) : 0.2460618E+01 (-0.1974304E+00)
number of electron 135.9999998 magnetization 17.6853748
augmentation part -8.1160825 magnetization 6.0674697
Broyden mixing:
rms(total) = 0.12265E+02 rms(broyden)= 0.12265E+02
rms(prec ) = 0.12277E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7345
2.3105 2.3105 1.7837 0.8106 0.8106 1.0613 1.0613 0.2411 0.7972 0.7972
0.4857 0.4857 0.1724 0.1724 0.4794 0.4794 0.4975 0.4975 0.4249 0.4249
0.4041 0.4041 0.3702 0.3461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 120.23711170
-Hartree energ DENC = -2454.67496385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -242.80362976
PAW double counting = 1942950.42508351 -1942401.19133438
entropy T*S EENTRO = -0.01024975
eigenvalues EBANDS = -708.06438742
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1044.00541774 eV
energy without entropy = 1044.01566750 energy(sigma->0) = 1044.00883433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 2595
total energy-change (2. order) : 0.6398790E+00 (-0.5929199E-01)
number of electron 135.9999999 magnetization 17.8439738
augmentation part -8.1208224 magnetization 6.4948938
Broyden mixing:
rms(total) = 0.12317E+02 rms(broyden)= 0.12317E+02
rms(prec ) = 0.12328E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7193
2.1788 2.1788 1.8714 1.0671 1.0671 0.8104 0.8104 0.7896 0.7896 0.2411
0.4857 0.4857 0.1724 0.1724 0.4850 0.4850 0.5045 0.5045 0.4431 0.4431
0.4300 0.4300 0.3726 0.3462 0.4188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 120.23711170
-Hartree energ DENC = -2454.05895907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -242.23255545
PAW double counting = 1961967.77973645 -1961418.47461861
entropy T*S EENTRO = 0.00275471
eigenvalues EBANDS = -708.69596072
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1044.64529670 eV
energy without entropy = 1044.64254199 energy(sigma->0) = 1044.64437846
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1929
total energy-change (2. order) :-0.1198647E+01 (-0.1128191E-01)
number of electron 135.9999998 magnetization 17.9260069
augmentation part -8.1191615 magnetization 6.3723210
Broyden mixing:
rms(total) = 0.12356E+02 rms(broyden)= 0.12356E+02
rms(prec ) = 0.12367E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7317
2.1351 2.1351 1.9334 1.1181 0.8104 0.8104 1.0929 1.0929 0.2411 0.7963
0.7963 0.4857 0.4857 0.1724 0.1724 0.4847 0.4847 0.5262 0.5262 0.4426
0.4426 0.4173 0.4173 0.3744 0.3457 0.2839
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 120.23711170
-Hartree energ DENC = -2454.11632920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -243.36977080
PAW double counting = 1941476.33673092 -1940927.07603598
entropy T*S EENTRO = 0.00386502
eigenvalues EBANDS = -708.65670997
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1043.44664940 eV
energy without entropy = 1043.44278437 energy(sigma->0) = 1043.44536106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.1339080E+01 (-0.1552978E-01)
number of electron 135.9999998 magnetization 18.1401868
augmentation part -8.1208117 magnetization 6.4717549
Broyden mixing:
rms(total) = 0.12096E+02 rms(broyden)= 0.12096E+02
rms(prec ) = 0.12107E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7553
2.0119 2.0696 2.0696 1.9551 0.8105 0.8105 1.1259 1.1259 0.2411 0.8019
0.8019 0.4858 0.4858 0.1724 0.1724 0.4884 0.4884 0.5316 0.5316 0.4320
0.4320 0.4286 0.4286 0.3461 0.3716 0.3871 0.3871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 120.23711170
-Hartree energ DENC = -2453.74195621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -244.64682960
PAW double counting = 1941062.11946942 -1940512.86870524
entropy T*S EENTRO = 0.00805437
eigenvalues EBANDS = -709.08736279
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1042.10756935 eV
energy without entropy = 1042.09951499 energy(sigma->0) = 1042.10488457
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 2199
total energy-change (2. order) :-0.3783081E+01 (-0.8265916E-01)
number of electron 135.9999998 magnetization 18.1526524
augmentation part -8.1254731 magnetization 6.1607681
Broyden mixing:
rms(total) = 0.11503E+02 rms(broyden)= 0.11503E+02
rms(prec ) = 0.11513E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7911
2.9556 2.0134 2.0134 1.9240 1.1605 1.1605 0.8106 0.8106 0.8460 0.8460
0.2411 0.4858 0.4858 0.6264 0.6264 0.1724 0.1724 0.4777 0.4777 0.4922
0.4922 0.4532 0.4532 0.4247 0.4247 0.3468 0.3665 0.3907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 120.23711170
-Hartree energ DENC = -2452.85071533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -248.14150072
PAW double counting = 1924995.26198323 -1924446.04200442
entropy T*S EENTRO = 0.03048516
eigenvalues EBANDS = -710.25865925
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1038.32448807 eV
energy without entropy = 1038.29400292 energy(sigma->0) = 1038.31432635
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 2622
total energy-change (2. order) :-0.2033270E+01 (-0.5170187E-01)
number of electron 135.9999998 magnetization 18.2748694
augmentation part -8.1249954 magnetization 6.1409797
Broyden mixing:
rms(total) = 0.11290E+02 rms(broyden)= 0.11290E+02
rms(prec ) = 0.11299E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8019
3.4420 2.0073 2.0073 1.9653 0.8106 0.8106 1.1570 1.1570 0.2411 0.7326
0.7326 0.8270 0.8270 0.4858 0.4858 0.1724 0.1724 0.4812 0.4812 0.5146
0.5146 0.4452 0.4452 0.4278 0.4278 0.3462 0.3713 0.3832 0.3832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 120.23711170
-Hartree energ DENC = -2452.98109624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -249.84526652
PAW double counting = 1903401.76371149 -1902852.58152044
entropy T*S EENTRO = 0.04281092
eigenvalues EBANDS = -710.43232052
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1036.29121809 eV
energy without entropy = 1036.24840717 energy(sigma->0) = 1036.27694778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 2145
total energy-change (2. order) :-0.1648491E+01 (-0.3984511E-01)
number of electron 135.9999998 magnetization 18.2727830
augmentation part -8.1250909 magnetization 6.0128363
Broyden mixing:
rms(total) = 0.11248E+02 rms(broyden)= 0.11248E+02
rms(prec ) = 0.11258E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8330
3.9552 2.0660 2.0660 1.8947 0.8106 0.8106 1.1266 1.1266 1.0798 1.0798
0.2411 0.4858 0.4858 0.7757 0.7757 0.1724 0.1724 0.4807 0.4807 0.5552
0.5552 0.4577 0.4577 0.4496 0.4496 0.4269 0.4269 0.4092 0.3686 0.3465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 120.23711170
-Hartree energ DENC = -2452.74086099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -251.18929296
PAW double counting = 1876344.75621685 -1875795.65522696
entropy T*S EENTRO = 0.04099324
eigenvalues EBANDS = -710.89400195
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1034.64272662 eV
energy without entropy = 1034.60173338 energy(sigma->0) = 1034.62906221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 1974
total energy-change (2. order) :-0.6377755E+00 (-0.5894073E-01)
number of electron 135.9999998 magnetization 17.9484697
augmentation part -8.1227698 magnetization 5.6534348
Broyden mixing:
rms(total) = 0.11123E+02 rms(broyden)= 0.11123E+02
rms(prec ) = 0.11132E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8645
4.0280 2.2856 2.2856 1.8406 1.3893 1.3893 0.8106 0.8106 1.1346 1.1346
0.2411 0.4858 0.4858 0.7493 0.7493 0.6638 0.6638 0.1724 0.1724 0.4796
0.4796 0.4951 0.4951 0.4723 0.4723 0.4170 0.4170 0.4311 0.4311 0.3464
0.3706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 120.23711170
-Hartree energ DENC = -2452.69870563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -251.55299762
PAW double counting = 1864251.06273459 -1863702.02298691
entropy T*S EENTRO = 0.04409202
eigenvalues EBANDS = -711.15208474
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1034.00495111 eV
energy without entropy = 1033.96085909 energy(sigma->0) = 1033.99025377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 1758
total energy-change (2. order) :-0.8819118E+00 (-0.1790337E+00)
number of electron 135.9999998 magnetization 17.9168307
augmentation part -8.1212096 magnetization 5.7318828
Broyden mixing:
rms(total) = 0.10140E+02 rms(broyden)= 0.10140E+02
rms(prec ) = 0.10149E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8565
4.2378 2.2819 2.2819 1.8542 1.4714 1.4714 0.8106 0.8106 1.1342 1.1342
0.2411 0.4858 0.4858 0.7520 0.7520 0.6660 0.6660 0.1724 0.1724 0.4795
0.4795 0.5028 0.5028 0.4649 0.4649 0.4093 0.4093 0.4274 0.4274 0.3463
0.3712 0.2409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 120.23711170
-Hartree energ DENC = -2452.51297965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.07014038
PAW double counting = 1910648.94898400 -1910099.88605959
entropy T*S EENTRO = 0.04343206
eigenvalues EBANDS = -711.72509654
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1033.12303929 eV
energy without entropy = 1033.07960723 energy(sigma->0) = 1033.10856194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 2181
total energy-change (2. order) :-0.6765168E+00 (-0.6250223E-01)
number of electron 135.9999998 magnetization 17.8850703
augmentation part -8.1172547 magnetization 5.6573113
Broyden mixing:
rms(total) = 0.99258E+01 rms(broyden)= 0.99258E+01
rms(prec ) = 0.99355E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8926
4.9334 2.2229 2.2229 1.7036 1.7036 1.8781 0.8106 0.8106 1.1330 1.1330
0.2411 0.4858 0.4858 0.7099 0.7099 0.7531 0.7531 0.1724 0.1724 0.4796
0.4796 0.5545 0.5545 0.4789 0.4789 0.4857 0.4857 0.4202 0.4202 0.4324
0.4324 0.3464 0.3703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 120.23711170
-Hartree energ DENC = -2452.72527705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.39074286
PAW double counting = 1906750.88101335 -1906201.88964595
entropy T*S EENTRO = 0.04384901
eigenvalues EBANDS = -711.79757342
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1032.44652247 eV
energy without entropy = 1032.40267346 energy(sigma->0) = 1032.43190614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 2031
total energy-change (2. order) :-0.1293023E+01 (-0.7215100E-01)
number of electron 135.9999998 magnetization 17.7660197
augmentation part -8.1075168 magnetization 5.4060138
Broyden mixing:
rms(total) = 0.98675E+01 rms(broyden)= 0.98675E+01
rms(prec ) = 0.98764E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9597
6.5115 2.1948 2.1948 1.9754 1.9754 1.8859 0.8106 0.8106 1.1302 1.1302
0.8750 0.8750 0.2411 0.4858 0.4858 0.7401 0.7401 0.6762 0.6762 0.1724
0.1724 0.4798 0.4798 0.5245 0.5245 0.4661 0.4661 0.4264 0.4264 0.4675
0.4675 0.3464 0.3701 0.4259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 120.23711170
-Hartree energ DENC = -2453.44246349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.22348290
PAW double counting = 1885192.23083799 -1884643.40846962
entropy T*S EENTRO = 0.04410647
eigenvalues EBANDS = -711.37192867
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1031.15349919 eV
energy without entropy = 1031.10939272 energy(sigma->0) = 1031.13879703
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 2415
total energy-change (2. order) :-0.3772135E+01 (-0.1676485E+00)
number of electron 135.9999998 magnetization 17.7487523
augmentation part -8.0925241 magnetization 4.9421228
Broyden mixing:
rms(total) = 0.10518E+02 rms(broyden)= 0.10518E+02
rms(prec ) = 0.10525E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9323
6.5111 2.1941 2.1941 1.9760 1.9760 1.8859 0.8106 0.8106 1.1301 1.1301
0.8752 0.8752 0.2411 0.4858 0.4858 0.7401 0.7401 0.6760 0.6760 0.1724
0.1724 0.4798 0.4798 0.5245 0.5245 0.4661 0.4661 0.4264 0.4264 0.4676
0.4676 0.4260 0.3701 0.3464 0.0021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 120.23711170
-Hartree energ DENC = -2453.51671702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.30198537
PAW double counting = 1848426.34143524 -1847877.70956644
entropy T*S EENTRO = 0.03075711
eigenvalues EBANDS = -711.78745865
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1027.38136428 eV
energy without entropy = 1027.35060716 energy(sigma->0) = 1027.37111191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 2289
total energy-change (2. order) :-0.1384918E+00 (-0.2005512E-01)
number of electron 135.9999998 magnetization 17.7482030
augmentation part -8.0910813 magnetization 4.9594603
Broyden mixing:
rms(total) = 0.10629E+02 rms(broyden)= 0.10629E+02
rms(prec ) = 0.10637E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9092
6.4569 2.1807 2.1807 1.9769 1.9769 1.8781 0.8106 0.8106 1.1259 1.1259
0.8938 0.8938 0.2411 0.4858 0.4858 0.7385 0.7385 0.6769 0.6769 0.1724
0.1724 0.4797 0.4797 0.5256 0.5256 0.4659 0.4659 0.4266 0.4266 0.4675
0.4675 0.4260 0.3701 0.3464 0.0811 0.0793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 120.23711170
-Hartree energ DENC = -2453.51129233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.41030052
PAW double counting = 1849846.23594678 -1849297.60251363
entropy T*S EENTRO = 0.03073054
eigenvalues EBANDS = -711.82459780
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1027.24287244 eV
energy without entropy = 1027.21214190 energy(sigma->0) = 1027.23262893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 2811
total energy-change (2. order) : 0.1417346E-01 (-0.1072168E-02)
number of electron 135.9999998 magnetization 17.7381745
augmentation part -8.0914094 magnetization 4.9546027
Broyden mixing:
rms(total) = 0.10697E+02 rms(broyden)= 0.10697E+02
rms(prec ) = 0.10705E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8884
6.4170 2.1806 2.1806 1.9993 1.9993 1.8740 0.8106 0.8106 1.1151 1.1151
0.8960 0.8960 0.2411 0.4858 0.4858 0.7213 0.7213 0.6777 0.6777 0.1724
0.1724 0.4797 0.4797 0.5238 0.5238 0.4661 0.4661 0.4265 0.4265 0.4686
0.4686 0.4272 0.3701 0.3464 0.1316 0.1316 0.0855
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 120.23711170
-Hartree energ DENC = -2453.50134279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.39843815
PAW double counting = 1849592.82681994 -1849044.19226175
entropy T*S EENTRO = 0.03078238
eigenvalues EBANDS = -711.83341313
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1027.25704590 eV
energy without entropy = 1027.22626352 energy(sigma->0) = 1027.24678511
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 2478
total energy-change (2. order) :-0.2533331E-01 (-0.1138945E-03)
number of electron 135.9999998 magnetization 17.7665671
augmentation part -8.0911195 magnetization 4.9723117
Broyden mixing:
rms(total) = 0.10686E+02 rms(broyden)= 0.10686E+02
rms(prec ) = 0.10694E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8747
6.2535 2.1564 2.1564 1.9444 1.9444 1.8897 1.1377 1.1377 0.8106 0.8106
0.8648 0.8648 0.2411 0.4476 0.4858 0.4858 0.7348 0.7348 0.6664 0.6664
0.1724 0.1724 0.4798 0.4798 0.5208 0.5208 0.4670 0.4670 0.4259 0.4259
0.4698 0.4698 0.4282 0.3701 0.3464 0.2482 0.2482 0.0913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 120.23711170
-Hartree energ DENC = -2453.54203228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.41922538
PAW double counting = 1850245.32785001 -1849696.69456385
entropy T*S EENTRO = 0.03045478
eigenvalues EBANDS = -711.79567009
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1027.23171259 eV
energy without entropy = 1027.20125782 energy(sigma->0) = 1027.22156100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 1866
total energy-change (2. order) :-0.8511455E-01 (-0.2609995E-02)
number of electron 135.9999998 magnetization 16.8355619
augmentation part -8.0923916 magnetization 4.0223474
Broyden mixing:
rms(total) = 0.10606E+02 rms(broyden)= 0.10606E+02
rms(prec ) = 0.10613E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8977
6.4367 2.4822 2.4822 1.9415 1.9415 1.8251 0.8106 0.8106 1.0979 1.0979
0.2411 0.7450 0.7450 0.7736 0.7736 0.4858 0.4858 0.5601 0.5601 0.6326
0.6326 0.1724 0.1724 0.5854 0.5854 0.4803 0.4803 0.5017 0.5017 0.4704
0.4704 0.4242 0.4242 0.4759 0.4605 0.4341 0.3701 0.3464 0.0932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 120.23711170
-Hartree energ DENC = -2453.38853066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.55222519
PAW double counting = 1854948.62691516 -1854399.96590375
entropy T*S EENTRO = 0.02923146
eigenvalues EBANDS = -711.92778837
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1027.14659804 eV
energy without entropy = 1027.11736658 energy(sigma->0) = 1027.13685422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 1815
total energy-change (2. order) : 0.6667417E+00 (-0.1425997E+00)
number of electron 135.9999998 magnetization 15.9704864
augmentation part -8.0870227 magnetization 3.3390541
Broyden mixing:
rms(total) = 0.93478E+01 rms(broyden)= 0.93478E+01
rms(prec ) = 0.93542E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9253
6.5888 2.7340 2.7340 1.8867 1.8867 1.6991 1.1789 1.1789 0.8106 0.8106
1.0888 1.0888 0.8867 0.8867 0.2411 0.7726 0.7726 0.4858 0.4858 0.1724
0.1724 0.6034 0.6034 0.4799 0.4799 0.5458 0.5458 0.4665 0.4665 0.5190
0.4278 0.4278 0.3464 0.3702 0.4437 0.4160 0.4160 0.3983 0.3983 0.0934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 120.23711170
-Hartree energ DENC = -2454.63727346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.71183265
PAW double counting = 1905344.62526931 -1904795.98648603
entropy T*S EENTRO = 0.02069834
eigenvalues EBANDS = -710.82193522
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1027.81333970 eV
energy without entropy = 1027.79264135 energy(sigma->0) = 1027.80644025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 2100
total energy-change (2. order) : 0.8368919E-02 (-0.1435736E+00)
number of electron 135.9999998 magnetization 15.7006361
augmentation part -8.0845970 magnetization 3.3039607
Broyden mixing:
rms(total) = 0.83903E+01 rms(broyden)= 0.83903E+01
rms(prec ) = 0.83974E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9443
6.9636 3.0737 3.0737 1.7350 1.7350 1.5862 1.3360 1.3360 0.8106 0.8106
1.0877 1.0877 0.9742 0.9742 0.2411 0.7564 0.7564 0.4858 0.4858 0.1724
0.1724 0.6479 0.6479 0.4800 0.4800 0.5452 0.5452 0.4651 0.4651 0.5210
0.4610 0.4610 0.4235 0.4235 0.4457 0.4457 0.3464 0.3701 0.3979 0.3979
0.0934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 120.23711170
-Hartree energ DENC = -2454.61579280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.15886809
PAW double counting = 1934000.19383387 -1933451.58279785
entropy T*S EENTRO = 0.01971771
eigenvalues EBANDS = -711.35928361
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1027.82170862 eV
energy without entropy = 1027.80199091 energy(sigma->0) = 1027.81513605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 2127
total energy-change (2. order) :-0.2289069E+01 (-0.6675684E-01)
number of electron 135.9999998 magnetization 15.2094202
augmentation part -8.0745062 magnetization 2.7436862
Broyden mixing:
rms(total) = 0.91807E+01 rms(broyden)= 0.91807E+01
rms(prec ) = 0.91878E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9468
6.9958 3.1352 3.1352 1.7185 1.7185 1.4452 1.4452 1.4352 0.8106 0.8106
1.1125 1.1125 1.0986 1.0986 0.2411 0.6939 0.6939 0.4858 0.4858 0.7055
0.7055 0.1724 0.1724 0.4799 0.4799 0.5580 0.5580 0.5208 0.5208 0.4665
0.4665 0.4939 0.4266 0.4266 0.4560 0.4331 0.4331 0.3464 0.3701 0.4045
0.4045 0.0934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 120.23711170
-Hartree energ DENC = -2454.14232573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.96585351
PAW double counting = 1913354.28459063 -1912805.78136097
entropy T*S EENTRO = 0.01478260
eigenvalues EBANDS = -712.20209278
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1025.53263964 eV
energy without entropy = 1025.51785704 energy(sigma->0) = 1025.52771211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) :-0.6720172E+00 (-0.4286927E-01)
number of electron 135.9999998 magnetization 15.1261540
augmentation part -8.0705760 magnetization 2.6837201
Broyden mixing:
rms(total) = 0.88402E+01 rms(broyden)= 0.88402E+01
rms(prec ) = 0.88468E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9511
7.1405 3.1866 3.1866 1.6309 1.6309 1.5873 1.5873 1.5166 0.8106 0.8106
1.1414 1.1414 1.1049 1.1049 0.2411 0.7104 0.7104 0.4858 0.4858 0.7276
0.7276 0.1724 0.1724 0.4073 0.4073 0.5861 0.5861 0.4799 0.4799 0.5232
0.5232 0.4665 0.4665 0.5362 0.4381 0.4381 0.4217 0.4217 0.3464 0.3701
0.4447 0.4447 0.0934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 120.23711170
-Hartree energ DENC = -2453.99175610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.49305724
PAW double counting = 1944133.88307905 -1943585.37476633
entropy T*S EENTRO = 0.01186603
eigenvalues EBANDS = -712.49964239
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1024.86062242 eV
energy without entropy = 1024.84875639 energy(sigma->0) = 1024.85666708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 2361
total energy-change (2. order) :-0.1031155E+01 (-0.1488231E-01)
number of electron 135.9999998 magnetization 15.0066922
augmentation part -8.0696361 magnetization 2.5303449
Broyden mixing:
rms(total) = 0.89159E+01 rms(broyden)= 0.89159E+01
rms(prec ) = 0.89225E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9619
7.2710 3.3358 3.3358 1.6550 1.6550 1.6086 1.6086 1.4718 1.2268 1.2268
0.8106 0.8106 1.0687 1.0687 0.8310 0.8310 0.2411 0.4858 0.4858 0.7092
0.7092 0.1724 0.1724 0.6406 0.6406 0.4059 0.4059 0.4800 0.4800 0.5175
0.5175 0.4658 0.4658 0.5070 0.5070 0.4261 0.4261 0.3464 0.3701 0.4378
0.4378 0.4587 0.5013 0.0934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 120.23711170
-Hartree energ DENC = -2453.63221038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.37076633
PAW double counting = 1948726.17020079 -1948177.68637549
entropy T*S EENTRO = 0.01077757
eigenvalues EBANDS = -712.98705845
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1023.82946710 eV
energy without entropy = 1023.81868954 energy(sigma->0) = 1023.82587458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 2046
total energy-change (2. order) :-0.1200488E+01 (-0.1980242E-01)
number of electron 135.9999998 magnetization 14.4691188
augmentation part -8.0685630 magnetization 2.1448517
Broyden mixing:
rms(total) = 0.89520E+01 rms(broyden)= 0.89520E+01
rms(prec ) = 0.89592E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8317
3.6741 2.2668 1.8004 1.8004 1.6692 1.6692 1.4323 1.4323 1.1584 1.1584
0.9350 0.9350 0.3581 0.2396 0.2396 0.6013 0.6013 0.7038 0.7038 0.7424
0.7424 0.3865 0.3865 0.0907 0.1153 0.6208 0.6208 0.4848 0.4848 0.5587
0.5587 0.6037 0.5731 0.3801 0.3801 0.4207 0.4207 0.4146 0.4516 0.4516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 120.23711170
-Hartree energ DENC = -2453.01222763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.44653860
PAW double counting = 1957681.04548219 -1957132.58395032
entropy T*S EENTRO = 0.01543329
eigenvalues EBANDS = -713.71411933
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1022.62897900 eV
energy without entropy = 1022.61354571 energy(sigma->0) = 1022.62383457
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 1938
total energy-change (2. order) :-0.9058717E-01 (-0.5601598E-01)
number of electron 135.9999998 magnetization 14.4092437
augmentation part -8.0626916 magnetization 2.1481584
Broyden mixing:
rms(total) = 0.93493E+01 rms(broyden)= 0.93493E+01
rms(prec ) = 0.93571E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8188
3.5454 2.2373 1.7802 1.7802 1.4139 1.4139 1.6779 1.6779 1.1650 1.1650
0.9213 0.9213 0.3511 0.3802 0.3802 0.6815 0.6815 0.1837 0.1837 0.3312
0.3312 0.7709 0.7319 0.7319 0.6697 0.6697 0.5889 0.5889 0.0934 0.5620
0.5620 0.5037 0.5037 0.3855 0.3855 0.3508 0.4469 0.4469 0.4679 0.4532
0.4532
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 120.23711170
-Hartree energ DENC = -2453.33602703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.50526251
PAW double counting = 1959168.76703904 -1958620.46233158
entropy T*S EENTRO = 0.01519026
eigenvalues EBANDS = -713.26511576
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1022.53839182 eV
energy without entropy = 1022.52320156 energy(sigma->0) = 1022.53332840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 2055
total energy-change (2. order) :-0.3649588E+00 (-0.1657985E-01)
number of electron 135.9999998 magnetization 14.4004524
augmentation part -8.0604896 magnetization 2.1920061
Broyden mixing:
rms(total) = 0.92793E+01 rms(broyden)= 0.92793E+01
rms(prec ) = 0.92872E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8127
3.4585 2.2089 1.7129 1.7129 1.4823 1.4823 1.5561 1.5561 1.2775 1.2775
0.3584 0.5327 0.5327 0.9233 0.9233 0.7417 0.7417 0.2224 0.2224 0.7488
0.7488 0.6987 0.6987 0.3341 0.3341 0.0934 0.5756 0.5756 0.1685 0.6718
0.5342 0.5342 0.5287 0.5287 0.3831 0.3831 0.5089 0.3735 0.4532 0.4532
0.4401 0.4401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 120.23711170
-Hartree energ DENC = -2453.27571292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.78517535
PAW double counting = 1962382.45893634 -1961834.14455256
entropy T*S EENTRO = 0.01484472
eigenvalues EBANDS = -713.41980657
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1022.17343305 eV
energy without entropy = 1022.15858833 energy(sigma->0) = 1022.16848481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 2253
total energy-change (2. order) :-0.6973837E-01 (-0.6051605E-02)
number of electron 135.9999998 magnetization 14.4218773
augmentation part -8.0600745 magnetization 2.3154483
Broyden mixing:
rms(total) = 0.91736E+01 rms(broyden)= 0.91736E+01
rms(prec ) = 0.91820E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8151
3.3149 2.2328 1.6577 1.6577 1.7678 1.7678 1.3435 1.3435 1.4272 1.4272
0.6208 0.6208 0.3830 0.9610 0.9610 0.6991 0.6991 0.8053 0.8053 0.2394
0.2394 0.7040 0.7040 0.0929 0.3710 0.3710 0.5721 0.5721 0.2541 0.2541
0.5700 0.5700 0.6152 0.5308 0.5308 0.4347 0.4347 0.3470 0.3907 0.3907
0.4538 0.4559 0.4559
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 120.23711170
-Hartree energ DENC = -2453.22114254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.85436342
PAW double counting = 1966274.77242105 -1965726.44957896
entropy T*S EENTRO = 0.01988935
eigenvalues EBANDS = -713.48843019
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1022.10369468 eV
energy without entropy = 1022.08380533 energy(sigma->0) = 1022.09706490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 2145
total energy-change (2. order) :-0.2408899E-01 (-0.4042101E-02)
number of electron 135.9999998 magnetization 14.3524208
augmentation part -8.0594764 magnetization 2.3064849
Broyden mixing:
rms(total) = 0.90871E+01 rms(broyden)= 0.90871E+01
rms(prec ) = 0.90958E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8136
2.1255 2.0178 2.0178 2.3311 1.7893 1.7893 1.4062 1.4062 0.5930 0.6540
0.6540 1.2848 1.2848 0.9633 0.9633 0.6700 0.6700 0.9085 0.9085 0.2101
0.2101 0.7127 0.7127 0.5536 0.5536 0.0930 0.3179 0.3179 0.5581 0.5581
0.5671 0.5671 0.5856 0.5856 0.3006 0.5194 0.5194 0.3819 0.3819 0.4244
0.4244 0.4105 0.4486 0.4486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 120.23711170
-Hartree energ DENC = -2453.11160405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.92629681
PAW double counting = 1967139.62619916 -1966591.29745828
entropy T*S EENTRO = 0.02044636
eigenvalues EBANDS = -713.55658007
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1022.07960569 eV
energy without entropy = 1022.05915934 energy(sigma->0) = 1022.07279024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 2118
total energy-change (2. order) :-0.1020305E+01 (-0.1023325E-01)
number of electron 135.9999998 magnetization 9.1802962
augmentation part -8.0573007 magnetization -2.7356219
Broyden mixing:
rms(total) = 0.88273E+01 rms(broyden)= 0.88273E+01
rms(prec ) = 0.88366E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8441
2.3375 2.3375 2.2547 2.2547 1.4804 1.4804 1.5514 1.5514 1.0122 1.0122
1.1295 1.1295 0.7619 0.7619 0.2468 0.2468 0.4592 0.4592 0.7669 0.7669
0.0943 0.4335 0.4335 0.7329 0.7329 0.6104 0.6104 0.2733 0.3631 0.3631
0.4869 0.4869 0.4637 0.4637 0.5819 0.5819 0.4811 0.4811 0.5451 0.5451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 120.23711170
-Hartree energ DENC = -2452.63466844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -260.91216629
PAW double counting = 1980806.86405765 -1980258.52884510
entropy T*S EENTRO = 0.02168015
eigenvalues EBANDS = -714.07565659
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1021.05930078 eV
energy without entropy = 1021.03762063 energy(sigma->0) = 1021.05207406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 1887
total energy-change (2. order) : 0.6785964E+01 (-0.5444622E+01)
number of electron 135.9999997 magnetization 8.9876087
augmentation part -8.0878185 magnetization -0.6720280
Broyden mixing:
rms(total) = 0.12165E+02 rms(broyden)= 0.12165E+02
rms(prec ) = 0.12184E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8347
2.2569 2.2569 2.2361 2.2361 1.5019 1.5019 1.6937 1.6937 0.9944 0.9944
1.0837 1.0837 0.7160 0.7160 0.2788 0.2788 0.8062 0.8062 0.5659 0.5659
0.4284 0.4284 0.0993 0.1243 0.7141 0.7141 0.6115 0.6115 0.3648 0.3648
0.5089 0.5089 0.3579 0.4587 0.4587 0.5873 0.5873 0.5569 0.5569 0.4562
0.4562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 120.23711170
-Hartree energ DENC = -2454.11689836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.30226432
PAW double counting = 2728259.27187069 -2727710.22223585
entropy T*S EENTRO = -0.00745968
eigenvalues EBANDS = -710.10264664
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1027.84526524 eV
energy without entropy = 1027.85272492 energy(sigma->0) = 1027.84775180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) : 0.7152027E+00 (-0.9068796E+00)
number of electron 135.9999997 magnetization 9.1388112
augmentation part -8.1328347 magnetization 0.2458430
Broyden mixing:
rms(total) = 0.16026E+02 rms(broyden)= 0.16026E+02
rms(prec ) = 0.16033E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8292
2.2422 2.2422 2.3184 1.8813 1.8813 1.9301 1.5314 1.5314 1.0174 1.0174
1.0487 1.0487 0.7324 0.7324 0.2976 0.2976 0.8056 0.8056 0.5704 0.5704
0.2387 0.2387 0.0968 0.4519 0.4519 0.7402 0.6218 0.6218 0.6552 0.6552
0.3552 0.3552 0.5061 0.5061 0.3590 0.4575 0.4575 0.5617 0.5390 0.5390
0.4586 0.4586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 120.23711170
-Hartree energ DENC = -2453.28942838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.56382822
PAW double counting = 2764754.57808767 -2764205.56224643
entropy T*S EENTRO = -0.03562664
eigenvalues EBANDS = -710.89138946
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1028.56046793 eV
energy without entropy = 1028.59609457 energy(sigma->0) = 1028.57234348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 2202
total energy-change (2. order) : 0.1326084E+01 (-0.2047557E+00)
number of electron 135.9999997 magnetization 9.6908736
augmentation part -8.1159316 magnetization 1.1146987
Broyden mixing:
rms(total) = 0.15186E+02 rms(broyden)= 0.15186E+02
rms(prec ) = 0.15193E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8383
2.3310 2.3310 2.3108 1.0468 1.9044 1.7986 1.7986 1.4911 1.4911 1.0521
1.0521 0.2919 0.2919 0.6582 0.6582 1.0038 1.0038 0.6044 0.6044 0.8116
0.8116 0.3442 0.3442 0.0975 0.7858 0.6944 0.6944 0.6354 0.6354 0.4762
0.4762 0.3434 0.3434 0.5016 0.5016 0.5541 0.5450 0.5450 0.3675 0.4620
0.4620 0.4454 0.4454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 120.23711170
-Hartree energ DENC = -2455.05699017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.42995168
PAW double counting = 2727789.69821736 -2727240.74827407
entropy T*S EENTRO = -0.02604064
eigenvalues EBANDS = -708.87530789
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1029.88655231 eV
energy without entropy = 1029.91259296 energy(sigma->0) = 1029.89523253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 1755
total energy-change (2. order) :-0.1905979E+01 (-0.6480795E+00)
number of electron 135.9999997 magnetization 9.2614128
augmentation part -8.1219722 magnetization -0.4226186
Broyden mixing:
rms(total) = 0.15670E+02 rms(broyden)= 0.15670E+02
rms(prec ) = 0.15677E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8287
2.3330 2.3330 2.2554 1.8950 1.8950 1.8062 1.4814 1.4814 0.7015 0.7015
1.0808 1.0808 1.0091 1.0091 0.6484 0.6484 0.2353 0.2353 0.8249 0.8249
0.6086 0.6086 0.7992 0.0950 0.3879 0.3879 0.6747 0.6747 0.6407 0.6407
0.4580 0.4580 0.3393 0.3393 0.3404 0.4987 0.4987 0.4679 0.4679 0.5468
0.5468 0.5518 0.4754 0.4754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 120.23711170
-Hartree energ DENC = -2451.87807348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.63748234
PAW double counting = 2731459.00924428 -2730910.00548857
entropy T*S EENTRO = -0.02687660
eigenvalues EBANDS = -711.80564895
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1027.98057374 eV
energy without entropy = 1028.00745034 energy(sigma->0) = 1027.98953260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) :-0.1557304E+01 (-0.4593997E+00)
number of electron 135.9999998 magnetization 8.9379998
augmentation part -8.1007897 magnetization -0.1645461
Broyden mixing:
rms(total) = 0.15995E+02 rms(broyden)= 0.15995E+02
rms(prec ) = 0.16000E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8241
1.9068 1.9068 2.0318 1.9110 1.9110 1.8431 1.1738 1.1738 1.0019 1.0019
1.3102 1.0358 1.0358 0.3117 0.2070 0.9491 0.9491 0.6452 0.6452 0.0040
0.7700 0.7700 0.5852 0.5852 0.2268 0.3504 0.3504 0.6136 0.6136 0.3673
0.3673 0.3409 0.4868 0.4868 0.6023 0.6023 0.4095 0.5494 0.4483 0.4835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 120.23711170
-Hartree energ DENC = -2457.09401153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.77401808
PAW double counting = 2757700.67508818 -2757151.78671135
entropy T*S EENTRO = -0.03275050
eigenvalues EBANDS = -706.88922658
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1026.42326953 eV
energy without entropy = 1026.45602003 energy(sigma->0) = 1026.43418637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 61) ---------------------------------------
eigenvalue-minimisations : 1833
total energy-change (2. order) :-0.1998731E+01 (-0.1097783E+01)
number of electron 135.9999998 magnetization 8.1441424
augmentation part -8.0604069 magnetization -0.5293818
Broyden mixing:
rms(total) = 0.17907E+02 rms(broyden)= 0.17907E+02
rms(prec ) = 0.17928E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8252
1.9587 1.9587 2.1890 1.8502 1.8502 1.8606 1.2029 1.2029 1.1215 1.1215
1.3639 0.2946 0.9158 0.9158 0.2181 0.9747 0.9747 0.8649 0.8649 0.0187
0.5927 0.5927 0.3060 0.3060 0.1818 0.6027 0.6027 0.5769 0.5769 0.6664
0.3616 0.3616 0.4515 0.4515 0.6091 0.3929 0.5531 0.4827 0.4827 0.4806
0.4806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 120.23711170
-Hartree energ DENC = -2467.46844725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -260.12339628
PAW double counting = 2568808.85684824 -2568260.21615212
entropy T*S EENTRO = -0.02608273
eigenvalues EBANDS = -696.92313060
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1024.42453865 eV
energy without entropy = 1024.45062138 energy(sigma->0) = 1024.43323290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 62) ---------------------------------------
eigenvalue-minimisations : 1890
total energy-change (2. order) : 0.4098515E+01 (-0.3825904E+00)
number of electron 135.9999998 magnetization 5.1257034
augmentation part -8.0742439 magnetization -2.9592741
Broyden mixing:
rms(total) = 0.19802E+02 rms(broyden)= 0.19802E+02
rms(prec ) = 0.19816E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8334
2.1209 2.1209 2.2860 1.9563 1.3164 1.3164 1.6716 1.6716 0.9867 0.9867
1.3301 0.3424 0.3424 0.9584 0.9584 1.0093 1.0093 1.0386 0.6799 0.6799
0.0157 0.7482 0.7482 0.3099 0.3099 0.5738 0.5738 0.2167 0.4165 0.4165
0.6169 0.6169 0.3566 0.3566 0.5532 0.5532 0.3925 0.4601 0.4601 0.5446
0.5114 0.4686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 120.23711170
-Hartree energ DENC = -2464.13812259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.27348629
PAW double counting = 2580934.71350457 -2580386.04657022
entropy T*S EENTRO = -0.01269868
eigenvalues EBANDS = -699.04447297
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1028.52305323 eV
energy without entropy = 1028.53575190 energy(sigma->0) = 1028.52728612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 63) ---------------------------------------
eigenvalue-minimisations : 1755
total energy-change (2. order) : 0.5666618E+01 (-0.1786027E+01)
number of electron 135.9999997 magnetization 4.0400571
augmentation part -8.0479257 magnetization -3.0578604
Broyden mixing:
rms(total) = 0.24151E+02 rms(broyden)= 0.24151E+02
rms(prec ) = 0.24156E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8393
2.5209 2.1450 2.1450 1.7098 1.7098 1.9152 1.1659 1.1659 1.4941 0.2574
0.2574 0.8565 0.8565 0.8936 0.8936 1.0352 1.0352 1.1159 1.1159 1.0353
0.0139 0.3360 0.3360 0.4030 0.4030 0.7407 0.7407 0.2139 0.5676 0.5676
0.7135 0.7135 0.3370 0.3370 0.5226 0.5226 0.3924 0.4548 0.4548 0.5491
0.4447 0.4829 0.5170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 120.23711170
-Hartree energ DENC = -2469.88590514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.91336518
PAW double counting = 2674569.53179477 -2674020.84806539
entropy T*S EENTRO = -0.02736462
eigenvalues EBANDS = -689.99232243
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1034.18967141 eV
energy without entropy = 1034.21703603 energy(sigma->0) = 1034.19879295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 64) ---------------------------------------
eigenvalue-minimisations : 2262
total energy-change (2. order) : 0.1247680E+01 (-0.4233206E+00)
number of electron 135.9999996 magnetization 4.4139529
augmentation part -8.0489047 magnetization -1.9823287
Broyden mixing:
rms(total) = 0.26182E+02 rms(broyden)= 0.26182E+02
rms(prec ) = 0.26187E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8458
2.4746 2.4746 2.0184 2.0184 2.3180 1.7328 1.1788 1.1788 1.5105 0.8810
0.8810 1.1397 1.1397 0.8650 0.8650 1.0042 1.0042 0.1569 0.2013 0.2013
0.9664 0.0422 0.4751 0.4751 0.7567 0.7567 0.3092 0.3092 0.2340 0.5658
0.5658 0.6792 0.6792 0.3748 0.3748 0.5186 0.5186 0.5632 0.5396 0.5396
0.3944 0.4207 0.4207 0.4893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 120.23711170
-Hartree energ DENC = -2471.42112207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.88208942
PAW double counting = 2721839.25100674 -2721290.53408520
entropy T*S EENTRO = -0.02937138
eigenvalues EBANDS = -688.27188708
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1035.43735099 eV
energy without entropy = 1035.46672237 energy(sigma->0) = 1035.44714145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 65) ---------------------------------------
eigenvalue-minimisations : 2085
total energy-change (2. order) :-0.5183779E-01 (-0.7039458E-01)
number of electron 135.9999996 magnetization 5.2457520
augmentation part -8.0385846 magnetization -1.3651611
Broyden mixing:
rms(total) = 0.25336E+02 rms(broyden)= 0.25336E+02
rms(prec ) = 0.25341E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8021
2.0160 2.0160 2.4398 2.1525 2.1525 1.0484 1.0484 1.4216 1.3822 1.3822
0.4160 0.4160 0.9213 0.9213 0.7458 0.7458 0.0435 0.0435 0.4766 0.4766
0.0430 0.8041 0.8041 0.1367 0.3136 0.3136 0.6863 0.6863 0.7227 0.2912
0.4097 0.4097 0.4818 0.4818 0.4057 0.6047 0.6047 0.5415 0.5415 0.5352
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 120.23711170
-Hartree energ DENC = -2471.96916968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.62261498
PAW double counting = 2690274.15618895 -2689725.47168931
entropy T*S EENTRO = -0.02483726
eigenvalues EBANDS = -688.00726392
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1035.38551320 eV
energy without entropy = 1035.41035046 energy(sigma->0) = 1035.39379229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 66) ---------------------------------------
eigenvalue-minimisations : 2046
total energy-change (2. order) :-0.2591292E+00 (-0.2585281E+01)
number of electron 135.9999998 magnetization 5.4279119
augmentation part -8.0366459 magnetization -1.6021633
Broyden mixing:
rms(total) = 0.27644E+02 rms(broyden)= 0.27644E+02
rms(prec ) = 0.27656E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7966
2.0341 2.0341 2.3358 2.3358 2.1941 1.6045 1.0685 1.0685 1.3696 1.3696
0.3373 0.3373 0.9474 0.9474 0.1744 0.7446 0.7446 0.5104 0.5104 0.0193
0.0921 0.0921 0.6943 0.6943 0.1820 0.3214 0.3214 0.4212 0.4212 0.6981
0.6981 0.6981 0.3522 0.4104 0.4741 0.4741 0.6184 0.6184 0.5789 0.5789
0.5335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 120.23711170
-Hartree energ DENC = -2473.85638040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.68068835
PAW double counting = 2648314.18083527 -2647765.55335550
entropy T*S EENTRO = -0.04275950
eigenvalues EBANDS = -686.24616691
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1035.12638400 eV
energy without entropy = 1035.16914350 energy(sigma->0) = 1035.14063717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 67) ---------------------------------------
eigenvalue-minimisations : 2118
total energy-change (2. order) : 0.1000832E+01 (-0.5528518E+00)
number of electron 135.9999998 magnetization 5.4575854
augmentation part -8.0392882 magnetization -1.1710661
Broyden mixing:
rms(total) = 0.28484E+02 rms(broyden)= 0.28484E+02
rms(prec ) = 0.28500E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7886
2.0091 2.0091 2.3347 2.3347 2.2567 1.5796 1.3860 1.3860 1.0600 1.0600
0.3888 0.3888 0.9323 0.9323 0.7787 0.7787 0.1831 0.1831 0.4965 0.4965
0.7046 0.7046 0.0552 0.0966 0.4376 0.4376 0.1635 0.3129 0.3129 0.2379
0.6808 0.6808 0.3251 0.6728 0.6728 0.4106 0.4660 0.4660 0.6005 0.6005
0.5540 0.5540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 120.23711170
-Hartree energ DENC = -2476.33449177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.70556649
PAW double counting = 2644113.61146623 -2643564.97359361
entropy T*S EENTRO = -0.04621105
eigenvalues EBANDS = -683.74928659
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1036.12721612 eV
energy without entropy = 1036.17342717 energy(sigma->0) = 1036.14261981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 68) ---------------------------------------
eigenvalue-minimisations : 2253
total energy-change (2. order) : 0.5881850E+00 (-0.1023188E+00)
number of electron 135.9999998 magnetization 5.8690433
augmentation part -8.0381605 magnetization -0.7875710
Broyden mixing:
rms(total) = 0.28355E+02 rms(broyden)= 0.28355E+02
rms(prec ) = 0.28370E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7923
2.1096 2.1096 2.3680 2.3680 2.1270 1.5873 0.5270 1.3646 1.3646 1.0397
1.0397 0.7667 0.7667 1.0665 1.0665 0.4505 0.4505 0.1750 0.1750 0.7290
0.7290 0.4374 0.4374 0.0393 0.1283 0.1283 0.3241 0.3241 0.4914 0.4914
0.6921 0.6921 0.2384 0.3253 0.6517 0.6517 0.6061 0.6061 0.5080 0.5080
0.4176 0.5157 0.4753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 120.23711170
-Hartree energ DENC = -2476.41344368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.53306761
PAW double counting = 2639201.42842199 -2638652.79975632
entropy T*S EENTRO = -0.04627245
eigenvalues EBANDS = -683.24538018
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1036.71540115 eV
energy without entropy = 1036.76167360 energy(sigma->0) = 1036.73082530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 69) ---------------------------------------
eigenvalue-minimisations : 1692
total energy-change (2. order) : 0.2752424E+01 (-0.3394123E+00)
number of electron 135.9999998 magnetization 6.0905609
augmentation part -8.0254411 magnetization -0.8335874
Broyden mixing:
rms(total) = 0.26959E+02 rms(broyden)= 0.26959E+02
rms(prec ) = 0.26971E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8047
2.1574 2.1574 2.3703 2.2130 2.2130 1.5862 1.5862 0.5944 1.5118 0.8749
0.8749 1.0545 1.0545 0.9725 0.9725 0.1511 0.1511 0.5998 0.5998 0.0325
0.1183 0.1183 0.7989 0.7989 0.4543 0.4543 0.5417 0.5417 0.2998 0.2998
0.6657 0.6657 0.2804 0.3555 0.3555 0.5054 0.5054 0.6440 0.6440 0.5983
0.5983 0.5184 0.4366 0.4789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 120.23711170
-Hartree energ DENC = -2478.09016689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -250.73812449
PAW double counting = 2603099.82427636 -2602551.23224488
entropy T*S EENTRO = -0.03656502
eigenvalues EBANDS = -680.58424899
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1039.46782548 eV
energy without entropy = 1039.50439051 energy(sigma->0) = 1039.48001383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 70) ---------------------------------------
eigenvalue-minimisations : 1875
total energy-change (2. order) : 0.7814143E+01 (-0.7996276E+00)
number of electron 135.9999998 magnetization 6.6932691
augmentation part -8.0112208 magnetization -0.5730966
Broyden mixing:
rms(total) = 0.25866E+02 rms(broyden)= 0.25866E+02
rms(prec ) = 0.25878E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7567
2.2151 1.9946 1.9946 1.6900 1.6900 1.5988 1.3200 1.3200 0.8288 0.8288
0.3552 0.3552 0.9611 0.7607 0.7607 0.7947 0.7947 0.8835 0.8835 0.0701
0.5618 0.5618 0.3101 0.3101 0.0354 0.0590 0.1724 0.4939 0.4939 0.2712
0.3458 0.3458 0.6604 0.4335 0.4335 0.4658 0.5211 0.5211 0.5865 0.5865
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 120.23711170
-Hartree energ DENC = -2481.73098912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -244.33310293
PAW double counting = 2592929.21552551 -2592380.68071847
entropy T*S EENTRO = -0.03525948
eigenvalues EBANDS = -675.47838649
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1047.28196841 eV
energy without entropy = 1047.31722789 energy(sigma->0) = 1047.29372157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 71) ---------------------------------------
eigenvalue-minimisations : 2550
total energy-change (2. order) :-0.3681457E+04 (-0.3404206E+04)
number of electron 136.0000011 magnetization 6.4546542
augmentation part -8.5558674 magnetization 7.3977955
Broyden mixing:
rms(total) = 0.13091E+04 rms(broyden)= 0.13091E+04
rms(prec ) = 0.13091E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7380
2.2264 1.6784 1.6784 1.8537 1.8537 1.8335 1.3218 1.3218 0.7826 0.7826
0.3550 0.3550 0.8862 0.8862 0.7702 0.7702 0.9375 0.8701 0.8701 0.5479
0.5479 0.0608 0.0608 0.0000 0.0585 0.3144 0.3144 0.4926 0.4926 0.1785
0.3422 0.3422 0.2711 0.6508 0.4413 0.4413 0.4657 0.5165 0.5165 0.5847
0.5847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 120.23711170
-Hartree energ DENC = -2480.68045396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -246.73487142
PAW double counting = 2563639.88762559 -2563092.08238339
entropy T*S EENTRO = 0.01079937
eigenvalues EBANDS = -4354.90090656
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2634.17529097 eV
energy without entropy = -2634.18609034 energy(sigma->0) = -2634.17889076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 72) ---------------------------------------
eigenvalue-minimisations : 1863
total energy-change (2. order) : 0.3691955E+04 (-0.4186137E+03)
number of electron 136.0000003 magnetization 9.0443555
augmentation part -7.9932893 magnetization 6.2373380
Broyden mixing:
rms(total) = 0.32722E+02 rms(broyden)= 0.32716E+02
rms(prec ) = 0.32737E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7400
2.2391 2.0033 2.0033 1.6684 1.6684 1.5761 1.3101 1.3101 0.4318 0.7816
0.7816 0.4223 0.4223 0.9910 0.9910 1.0039 0.7498 0.7498 0.0737 0.7525
0.7525 0.0000 0.7629 0.5405 0.5405 0.0687 0.3165 0.3165 0.1627 0.1627
0.4962 0.4962 0.3315 0.3315 0.2854 0.6025 0.6025 0.4432 0.4432 0.5183
0.5183 0.4571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 120.23711170
-Hartree energ DENC = -2479.57437275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -244.55633983
PAW double counting = 2587727.68135585 -2587179.07846507
entropy T*S EENTRO = -0.02757265
eigenvalues EBANDS = -666.99012097
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1057.77938397 eV
energy without entropy = 1057.80695662 energy(sigma->0) = 1057.78857486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 73) ---------------------------------------
eigenvalue-minimisations : 2163
total energy-change (2. order) :-0.2028678E+02 (-0.1081219E+02)
number of electron 135.9999996 magnetization 8.0194751
augmentation part -8.0211269 magnetization 0.8821884
Broyden mixing:
rms(total) = 0.21925E+02 rms(broyden)= 0.21925E+02
rms(prec ) = 0.21932E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7470
2.2410 2.0567 2.0567 1.6551 1.6551 1.5477 0.8338 0.8338 1.3159 1.3159
1.1593 1.1593 0.7466 0.7466 1.0781 0.7482 0.7482 0.8111 0.0734 0.5569
0.5569 0.0001 0.0716 0.1024 0.1024 0.3087 0.3087 0.2247 0.2247 0.6352
0.6352 0.4992 0.4992 0.3275 0.3275 0.6035 0.6035 0.3561 0.5094 0.5094
0.4716 0.4519 0.4519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 120.23711170
-Hartree energ DENC = -2455.30151707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.94974991
PAW double counting = 2417276.26214039 -2416727.19601028
entropy T*S EENTRO = -0.02001918
eigenvalues EBANDS = -701.62714287
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1037.49260047 eV
energy without entropy = 1037.51261965 energy(sigma->0) = 1037.49927353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 74) ---------------------------------------
eigenvalue-minimisations : 1953
total energy-change (2. order) : 0.3908739E+01 (-0.2549732E+01)
number of electron 135.9999996 magnetization 7.5560368
augmentation part -7.9795894 magnetization -0.0791661
Broyden mixing:
rms(total) = 0.22330E+02 rms(broyden)= 0.22330E+02
rms(prec ) = 0.22340E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7499
2.2386 2.2386 2.1889 1.6496 1.6496 1.4210 1.2218 1.2218 0.4583 0.8774
0.8774 0.6993 0.6993 1.1392 1.1392 1.1122 0.8262 0.8262 0.8102 0.0702
0.5618 0.5618 0.0000 0.0748 0.2687 0.2687 0.3148 0.3148 0.1531 0.4997
0.4997 0.6352 0.6352 0.2925 0.2925 0.3193 0.3193 0.5912 0.5912 0.4946
0.4946 0.4637 0.4637 0.5212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 120.23711170
-Hartree energ DENC = -2465.42448776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -249.73930679
PAW double counting = 2443668.77250667 -2443119.85786028
entropy T*S EENTRO = -0.02122705
eigenvalues EBANDS = -692.65318457
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1041.40133961 eV
energy without entropy = 1041.42256666 energy(sigma->0) = 1041.40841530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 75) ---------------------------------------
eigenvalue-minimisations : 2244
total energy-change (2. order) : 0.1749313E+01 (-0.3689362E+00)
number of electron 135.9999997 magnetization 9.8316080
augmentation part -8.0002526 magnetization 2.1641302
Broyden mixing:
rms(total) = 0.23541E+02 rms(broyden)= 0.23541E+02
rms(prec ) = 0.23553E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7120
2.0970 2.0063 2.0063 1.1536 1.1536 1.4043 1.4043 0.6457 0.6457 0.9771
0.9771 0.9404 0.9404 0.1513 0.9773 0.5377 0.5377 0.8399 0.8399 0.0000
0.0803 0.0922 0.3730 0.3730 0.2552 0.2552 0.7207 0.7207 0.2043 0.3951
0.3951 0.5577 0.5577 0.5563 0.5563 0.4518 0.4518 0.4870 0.3805 0.3805
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 120.23711170
-Hartree energ DENC = -2468.88371671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -248.04881227
PAW double counting = 2491057.51837650 -2490508.65520411
entropy T*S EENTRO = -0.01826238
eigenvalues EBANDS = -689.08662736
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1043.15065307 eV
energy without entropy = 1043.16891545 energy(sigma->0) = 1043.15674053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 76) ---------------------------------------
eigenvalue-minimisations : 1842
total energy-change (2. order) : 0.1987070E+01 (-0.3587764E+01)
number of electron 135.9999997 magnetization 7.9633715
augmentation part -8.0042163 magnetization -1.0179547
Broyden mixing:
rms(total) = 0.15832E+02 rms(broyden)= 0.15832E+02
rms(prec ) = 0.15843E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7091
2.1446 1.9947 1.9947 1.1255 1.1255 1.4386 1.4386 1.0112 1.0112 0.4152
0.4152 1.0194 1.0194 0.1389 1.0086 0.8313 0.8313 0.5965 0.5965 0.0001
0.1304 0.1304 0.2014 0.2014 0.5917 0.5917 0.7205 0.7205 0.3720 0.3720
0.3904 0.3904 0.5551 0.5551 0.5810 0.5257 0.5257 0.2476 0.3496 0.3496
0.4126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 120.23711170
-Hartree energ DENC = -2464.76854340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -243.63221064
PAW double counting = 2382756.69264079 -2382207.72533821
entropy T*S EENTRO = -0.02142537
eigenvalues EBANDS = -695.73229991
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1045.13772265 eV
energy without entropy = 1045.15914802 energy(sigma->0) = 1045.14486444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 77) ---------------------------------------
eigenvalue-minimisations : 2523
total energy-change (2. order) :-0.1080357E+02 (-0.1360904E+02)
number of electron 136.0000000 magnetization 7.7794914
augmentation part -8.1013287 magnetization -0.9591142
Broyden mixing:
rms(total) = 0.38329E+02 rms(broyden)= 0.38329E+02
rms(prec ) = 0.38344E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6960
2.1494 1.9910 1.9910 1.1180 1.1180 1.4687 1.4687 1.0189 1.0189 0.4386
0.4386 1.0102 1.0102 1.0187 0.8139 0.8139 0.1276 0.5853 0.5853 0.7352
0.7352 0.0000 0.0097 0.5980 0.5980 0.2265 0.2265 0.1336 0.1336 0.3951
0.3951 0.2475 0.3851 0.3851 0.3489 0.3489 0.3987 0.5573 0.5573 0.5277
0.5277 0.5777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 120.23711170
-Hartree energ DENC = -2469.40450280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -228.02809964
PAW double counting = 2429067.07822025 -2428520.43323253
entropy T*S EENTRO = 0.00568191
eigenvalues EBANDS = -715.20880926
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1034.33415732 eV
energy without entropy = 1034.32847541 energy(sigma->0) = 1034.33226335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 78) ---------------------------------------
eigenvalue-minimisations : 2079
total energy-change (2. order) : 0.2890161E+02 (-0.2500398E+02)
number of electron 135.9999996 magnetization 9.4580756
augmentation part -7.9626688 magnetization 1.9098566
Broyden mixing:
rms(total) = 0.23798E+02 rms(broyden)= 0.23798E+02
rms(prec ) = 0.23806E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6958
2.0356 2.0356 1.9279 1.5313 1.5313 1.0860 1.0860 0.6010 0.6010 0.9500
0.9500 1.2387 1.0466 1.0466 0.9090 0.7167 0.7167 0.0994 0.5015 0.5015
0.0001 0.0159 0.1069 0.1069 0.3117 0.3117 0.3695 0.3695 0.7496 0.6631
0.6631 0.3743 0.3743 0.2436 0.3076 0.3076 0.5955 0.5448 0.5448 0.5186
0.5186 0.4036 0.4036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 120.23711170
-Hartree energ DENC = -2469.29977885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -227.16538887
PAW double counting = 2445892.50139615 -2445343.77705954
entropy T*S EENTRO = -0.00278518
eigenvalues EBANDS = -689.34551501
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1063.23576811 eV
energy without entropy = 1063.23855328 energy(sigma->0) = 1063.23669650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 79) ---------------------------------------
eigenvalue-minimisations : 1737
total energy-change (2. order) : 0.6200471E+02 (-0.2996289E+03)
number of electron 135.9999996 magnetization 9.5115725
augmentation part -7.9054245 magnetization 1.3773728
Broyden mixing:
rms(total) = 0.23597E+02 rms(broyden)= 0.23597E+02
rms(prec ) = 0.23608E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6866
2.0375 2.0375 1.9031 1.5370 1.5370 1.1481 1.1481 0.5919 0.5919 1.2508
0.9209 0.9209 1.0497 1.0497 0.9087 0.6436 0.6436 0.0965 0.5824 0.5824
0.7443 0.6585 0.6585 0.0000 0.0174 0.0918 0.0918 0.2450 0.2450 0.3795
0.3795 0.5607 0.5607 0.5963 0.5102 0.5102 0.4187 0.4187 0.3705 0.3705
0.3019 0.3019 0.3563 0.2403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 120.23711170
-Hartree energ DENC = -2468.14351903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -216.60846776
PAW double counting = 2371407.63178037 -2370815.91152085
entropy T*S EENTRO = -0.01570465
eigenvalues EBANDS = -682.03699323
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1125.24047425 eV
energy without entropy = 1125.25617891 energy(sigma->0) = 1125.24570914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 80) ---------------------------------------
eigenvalue-minimisations : 2964
total energy-change (2. order) :-0.2099286E+04 (-0.1818519E+04)
number of electron 135.9999998 magnetization 8.3947826
augmentation part -7.7415498 magnetization 7.5472269
Broyden mixing:
rms(total) = 0.34330E+03 rms(broyden)= 0.34330E+03
rms(prec ) = 0.34331E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6434
1.8287 1.8287 1.5873 1.5873 1.1915 1.1915 0.6623 0.6623 1.4773 1.1868
0.9263 0.9263 0.9096 0.2846 0.2846 0.5041 0.5041 0.3970 0.3970 0.0150
0.0172 0.0008 0.0001 0.1085 0.1085 0.7001 0.6369 0.6369 0.6299 0.5827
0.4331 0.4331 0.4970 0.4970 0.2846 0.2846 0.3469 0.3469 0.4538 0.3850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 120.23711170
-Hartree energ DENC = -2467.62167343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -216.06646081
PAW double counting = 2367856.45097302 -2367345.10044993
entropy T*S EENTRO = -0.02017003
eigenvalues EBANDS = -2702.01309950
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -974.04598128 eV
energy without entropy = -974.02581124 energy(sigma->0) = -974.03925793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 81) ---------------------------------------
eigenvalue-minimisations : 1935
total energy-change (2. order) : 0.1605765E+04 (-0.1914077E+03)
number of electron 136.0000001 magnetization 10.3127734
augmentation part -8.4608303 magnetization 4.7874426
Broyden mixing:
rms(total) = 0.35527E+02 rms(broyden)= 0.35527E+02
rms(prec ) = 0.35573E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6295
1.8210 1.8210 1.5867 1.5867 1.1943 1.1943 1.4941 0.6398 0.6398 1.1906
0.9297 0.9297 0.9073 0.5056 0.5056 0.2865 0.2865 0.4118 0.4118 0.6987
0.6373 0.6373 0.0333 0.0203 0.0203 0.0007 0.0002 0.1128 0.1128 0.6300
0.5833 0.4370 0.4370 0.5036 0.5036 0.4553 0.2809 0.2809 0.3492 0.3492
0.3846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 120.23711170
-Hartree energ DENC = -2468.88671194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -219.20386410
PAW double counting = 2388673.40920025 -2388150.66152208
entropy T*S EENTRO = 0.01170336
eigenvalues EBANDS = -1103.27493847
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 631.71876643 eV
energy without entropy = 631.70706307 energy(sigma->0) = 631.71486531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 82) ---------------------------------------
eigenvalue-minimisations : 2067
total energy-change (2. order) : 0.4648301E+03 (-0.1078087E+03)
number of electron 135.9999997 magnetization 10.8724392
augmentation part -7.9771069 magnetization 5.0585811
Broyden mixing:
rms(total) = 0.15501E+02 rms(broyden)= 0.15499E+02
rms(prec ) = 0.15525E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6327
1.8023 1.8023 1.7465 0.8682 1.5208 1.5208 1.1442 1.1442 1.1692 0.9839
0.9839 0.2710 0.9067 0.5118 0.5118 0.1096 0.5187 0.5187 0.6731 0.6731
0.2592 0.2592 0.0258 0.0009 0.0001 0.0920 0.0920 0.2469 0.2469 0.6710
0.6466 0.5814 0.5303 0.5303 0.4350 0.4350 0.4520 0.2986 0.2986 0.3723
0.3723 0.3452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 120.23711170
-Hartree energ DENC = -2479.25732890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -203.36302446
PAW double counting = 2212732.38335210 -2212183.74976021
entropy T*S EENTRO = 0.00629352
eigenvalues EBANDS = -669.79554502
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1096.54888643 eV
energy without entropy = 1096.54259291 energy(sigma->0) = 1096.54678859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 83) ---------------------------------------
eigenvalue-minimisations : 2355
total energy-change (2. order) : 0.6473489E+01 (-0.5457164E+01)
number of electron 135.9999998 magnetization 9.4355994
augmentation part -7.9848545 magnetization 1.2989049
Broyden mixing:
rms(total) = 0.31996E+02 rms(broyden)= 0.31996E+02
rms(prec ) = 0.32005E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6271
1.7460 1.7460 1.7216 1.6596 1.6596 0.8691 1.0875 1.0875 1.1839 0.9907
0.9907 0.2573 0.2573 0.9001 0.5441 0.5441 0.7070 0.6652 0.6652 0.4795
0.4795 0.1967 0.1967 0.0009 0.0001 0.0269 0.1307 0.1307 0.0884 0.3200
0.3200 0.6156 0.4429 0.4429 0.5067 0.5067 0.5500 0.3792 0.3792 0.2934
0.3494 0.4055 0.4418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 120.23711170
-Hartree energ DENC = -2486.53632409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -186.80131067
PAW double counting = 2218455.78611579 -2217907.25663865
entropy T*S EENTRO = -0.01665693
eigenvalues EBANDS = -672.47770935
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1103.02237550 eV
energy without entropy = 1103.03903243 energy(sigma->0) = 1103.02792781
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 84) ---------------------------------------
eigenvalue-minimisations : 2613
total energy-change (2. order) :-0.2804456E+04 (-0.2234377E+04)
number of electron 136.0000001 magnetization 15.0568233
augmentation part -7.9863234 magnetization 15.0975228
Broyden mixing:
rms(total) = 0.11067E+04 rms(broyden)= 0.11067E+04
rms(prec ) = 0.11067E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6130
1.6851 1.6851 1.7400 1.7400 1.7229 0.8483 1.0639 1.0639 1.1842 0.9911
0.9911 0.2627 0.2627 0.9100 0.5408 0.5408 0.4826 0.4826 0.7081 0.6673
0.6673 0.1966 0.1966 0.0096 0.0269 0.0009 0.0001 0.1236 0.1236 0.0937
0.3178 0.3178 0.6151 0.5489 0.5042 0.5042 0.4406 0.4406 0.3973 0.3973
0.2971 0.3300 0.4390 0.4109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 120.23711170
-Hartree energ DENC = -2490.32340887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -185.70275265
PAW double counting = 2317213.22574063 -2316672.73438730
entropy T*S EENTRO = -0.02746737
eigenvalues EBANDS = -3466.19590348
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1701.43327964 eV
energy without entropy = -1701.40581227 energy(sigma->0) = -1701.42412385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 85) ---------------------------------------
eigenvalue-minimisations : 1890
total energy-change (2. order) :-0.1029236E+04 (-0.7098004E+03)
number of electron 135.9999999 magnetization 16.9758445
augmentation part -7.9864974 magnetization 7.8150800
Broyden mixing:
rms(total) = 0.12225E+04 rms(broyden)= 0.12225E+04
rms(prec ) = 0.12225E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5923
2.0969 2.0969 1.6328 1.1911 1.1911 1.2850 1.1570 1.1570 0.5283 0.5283
0.8608 0.8608 0.2055 0.3794 0.3794 0.6394 0.6394 0.4885 0.4885 0.6058
0.6058 0.4379 0.4379 0.4776 0.4776 0.4339 0.4339 0.2970 0.2970 0.2797
0.2797 0.2872 0.1768 0.1267 0.1267 0.0312 0.0312 0.0393 0.0013 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 120.23711170
-Hartree energ DENC = -2468.38682250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -207.42160604
PAW double counting = 1955452.49458490 -1954911.91564547
entropy T*S EENTRO = 0.01865012
eigenvalues EBANDS = -4495.78300670
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2730.66894628 eV
energy without entropy = -2730.68759641 energy(sigma->0) = -2730.67516299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 86) ---------------------------------------
eigenvalue-minimisations : 2316
total energy-change (2. order) : 0.3825968E+04 (-0.4638405E+03)
number of electron 135.9999998 magnetization 18.6080936
augmentation part -8.0564775 magnetization 8.4879550
Broyden mixing:
rms(total) = 0.10419E+02 rms(broyden)= 0.10374E+02
rms(prec ) = 0.10404E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5973
2.1037 2.1037 1.6756 1.1986 1.1986 1.2850 1.1162 1.1162 0.5875 0.5875
0.3361 0.8920 0.8571 0.4451 0.4451 0.6422 0.6422 0.5026 0.5026 0.6028
0.6028 0.4511 0.4511 0.4459 0.4459 0.4774 0.4488 0.2999 0.2999 0.2829
0.2829 0.2522 0.2522 0.2731 0.1845 0.0330 0.0673 0.0673 0.0315 0.0009
0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 120.23711170
-Hartree energ DENC = -2471.36986973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -206.27438085
PAW double counting = 1932552.05103794 -1932002.81584081
entropy T*S EENTRO = 0.00342847
eigenvalues EBANDS = -676.62055235
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1095.29872206 eV
energy without entropy = 1095.29529359 energy(sigma->0) = 1095.29757923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 87) ---------------------------------------
eigenvalue-minimisations : 2037
total energy-change (2. order) :-0.9562633E+01 (-0.4789707E+01)
number of electron 135.9999997 magnetization 17.8308124
augmentation part -8.1164974 magnetization 5.4148915
Broyden mixing:
rms(total) = 0.92612E+01 rms(broyden)= 0.92592E+01
rms(prec ) = 0.92888E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6069
2.1639 2.1639 1.4830 1.2907 1.2907 1.2735 1.2735 1.1776 0.6101 0.6101
0.2968 0.6518 0.6518 0.7800 0.7363 0.7363 0.6915 0.3294 0.3294 0.4546
0.4546 0.5730 0.5730 0.5599 0.5313 0.4220 0.4220 0.4065 0.4065 0.3194
0.3194 0.3824 0.3136 0.2448 0.2448 0.1764 0.0721 0.0230 0.0230 0.0258
0.0000 0.0014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 120.23711170
-Hartree energ DENC = -2475.24169933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -210.67291098
PAW double counting = 1855126.03476787 -1854576.66060443
entropy T*S EENTRO = 0.01876284
eigenvalues EBANDS = -678.06712622
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1085.73608914 eV
energy without entropy = 1085.71732630 energy(sigma->0) = 1085.72983486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 88) ---------------------------------------
eigenvalue-minimisations : 1983
total energy-change (2. order) :-0.1728126E+02 (-0.1528693E+01)
number of electron 135.9999997 magnetization 17.5983542
augmentation part -8.0981892 magnetization 3.6387720
Broyden mixing:
rms(total) = 0.92434E+01 rms(broyden)= 0.92433E+01
rms(prec ) = 0.92727E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6238
2.2430 2.1285 1.5270 1.5270 1.5314 1.2674 1.2674 1.1322 0.3650 0.5921
0.5921 0.8185 0.8185 0.8588 0.7961 0.1259 0.6279 0.6279 0.5495 0.5495
0.6005 0.6005 0.0283 0.0283 0.0008 0.0001 0.0648 0.1988 0.1988 0.3219
0.3219 0.1800 0.2620 0.2620 0.4758 0.4758 0.3300 0.3300 0.4552 0.4552
0.3371 0.4332 0.5169
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 120.23711170
-Hartree energ DENC = -2478.06369513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -224.71152766
PAW double counting = 1928948.05747730 -1928398.94346667
entropy T*S EENTRO = -0.00699898
eigenvalues EBANDS = -678.20186057
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1068.45482769 eV
energy without entropy = 1068.46182667 energy(sigma->0) = 1068.45716068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 89) ---------------------------------------
eigenvalue-minimisations : 3306
total energy-change (2. order) :-0.2315357E+05 (-0.2188906E+05)
number of electron 135.9999943 magnetization 17.7658855
augmentation part -8.0759397 magnetization 28.5503599
Broyden mixing:
rms(total) = 0.17555E+04 rms(broyden)= 0.17555E+04
rms(prec ) = 0.17555E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6091
2.2495 2.1245 1.5283 1.5283 1.4865 1.2666 1.2666 1.1688 0.3679 0.8164
0.8164 0.5829 0.5829 0.8529 0.7909 0.6201 0.6201 0.5503 0.5503 0.1259
0.6099 0.6099 0.4790 0.4790 0.5152 0.4548 0.4548 0.4327 0.3252 0.3252
0.1994 0.1994 0.3457 0.3280 0.3280 0.2614 0.2614 0.1747 0.0654 0.0278
0.0278 0.0008 0.0006 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 120.23711170
-Hartree energ DENC = -2478.39719907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -232.51260549
PAW double counting = 1891793.49337237 -1891204.28889927
entropy T*S EENTRO = 0.03133922
eigenvalues EBANDS = -23863.76612927
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -22085.11522211 eV
energy without entropy = -22085.14656133 energy(sigma->0) = -22085.12566851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 90) ---------------------------------------
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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 = 12 2 12 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
-----------------------------------------------------------------------------