vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.03 15:04:52
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 2
MAGMOM = 34*0 0.107
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 4
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.906 0.655 0.310- 22 1.69
2 0.397 0.078 0.810- 29 1.81 16 2.47 21 2.62
3 0.646 0.090 0.431- 13 0.16 9 1.49
4 0.233 0.954 0.208- 7 2.25 16 2.65
5 0.548 0.795 0.789-
6 0.682 0.898 0.512-
7 0.247 0.840 0.228- 32 1.27 12 1.65 4 2.25
8 0.957 0.972 0.444-
9 0.801 0.126 0.378- 3 1.49 13 1.60
10 0.246 0.688 0.469- 15 1.32 24 2.36 22 2.37 11 2.60
11 0.208 0.612 0.662- 14 2.35 10 2.60
12 0.444 0.812 0.192- 7 1.65 32 2.09
13 0.644 0.085 0.442- 3 0.16 9 1.60
14 0.954 0.553 0.605- 35 1.01 11 2.35
15 0.274 0.713 0.357- 10 1.32 24 1.51 22 1.65 32 2.35
16 0.332 0.013 1.000- 34 1.52 2 2.47 4 2.65
17 0.599 0.300 0.721-
18 0.809 0.988 0.793-
19 0.819 0.281 0.227-
20 0.538 0.581 0.368- 24 2.53 28 2.63
21 0.116 0.142 0.883- 2 2.62
22 0.094 0.696 0.279- 15 1.65 1 1.69 24 1.88 10 2.37
23 0.159 0.347 0.014- 25 2.24
24 0.319 0.658 0.264- 15 1.51 22 1.88 10 2.36 28 2.43 20 2.53
25 0.426 0.389 0.985- 23 2.24
26 0.901 0.382 0.842-
27 0.806 0.557 0.001- 33 1.89
28 0.200 0.557 0.362- 24 2.43 20 2.63
29 0.449 0.144 0.701- 2 1.81
30 0.986 0.749 0.751-
31 0.187 0.177 0.479-
32 0.280 0.832 0.342- 7 1.27 12 2.09 15 2.35
33 0.812 0.547 0.174- 27 1.89
34 0.296 0.089 0.007- 16 1.52
35 0.963 0.519 0.536- 14 1.01
-----------------------------------------------------------------------------
| |
| 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)
0.906051010 0.654797230 0.309893690
0.397390860 0.077753670 0.809682300
0.646013350 0.090428510 0.431418140
0.232558650 0.954288710 0.208094380
0.548453640 0.795435080 0.789211260
0.682019590 0.897550620 0.512310920
0.247287900 0.840434720 0.227936070
0.957106060 0.971547120 0.443825120
0.800720930 0.125886450 0.378011900
0.245931850 0.688425870 0.468588470
0.208212280 0.611688390 0.662068840
0.444215710 0.812417030 0.191845290
0.643862950 0.084771470 0.441511820
0.953540220 0.553093440 0.604974300
0.274335120 0.713022580 0.356744730
0.332145370 0.012802560 0.999580570
0.599488890 0.300024640 0.720984730
0.808874440 0.988430480 0.792617070
0.819295380 0.281234160 0.226851010
0.537826760 0.580859010 0.367518400
0.116071140 0.141801920 0.882898650
0.094354580 0.695936580 0.278544600
0.158571110 0.346570890 0.014363180
0.318829820 0.658323020 0.264415460
0.426229040 0.389427590 0.984510850
0.901094560 0.381956160 0.841618270
0.805502490 0.556758400 0.000817980
0.199995880 0.556922240 0.361680750
0.449218720 0.144427180 0.700893980
0.986220760 0.748604680 0.750535030
0.187060090 0.177132490 0.478657530
0.280463980 0.832253790 0.342198490
0.812166310 0.547142550 0.174268780
0.295718090 0.088865060 0.006729760
0.963218700 0.518861130 0.536438190
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 1 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.065247746 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.050856681 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000
Length of vectors
0.065247746 0.050856681 0.046137123
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.065248 0.000000 0.000000 1.000000
0.000000 0.000000 0.046137 1.000000
0.065248 0.000000 0.046137 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 88
number of dos NEDOS = 301 number of ions NIONS = 35
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 207360
max r-space proj IRMAX = 1449 max aug-charges IRDMAX= 4445
dimension x,y,z NGX = 40 NGY = 96 NGZ = 54
dimension x,y,z NGXF= 80 NGYF= 192 NGZF= 108
support grid NGXF= 80 NGYF= 192 NGZF= 108
ions per type = 32 1 2
NGX,Y,Z is equivalent to a cutoff of 8.68, 8.12, 8.28 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.23, 16.57 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 12.50 32.07 17.67*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.134E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 16.00 1.00
Ionic Valenz
ZVAL = 4.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 136.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.28E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 46.66 314.85
Fermi-wavevector in a.u.,A,eV,Ry = 0.714928 1.351019 6.954243 0.511122
Thomas-Fermi vector in A = 1.802956
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 20
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1632.96
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 19.663100000 0.000000000 0.000000000 0.050856681 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 19.663100000 10.837260000 0.130495491 0.050856681 0.092274246
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.06524775 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.04613712 0.250
0.06524775 0.00000000 0.04613712 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.50000000 0.250
0.50000000 0.00000000 0.50000000 0.250
position of ions in fractional coordinates (direct lattice)
0.90605101 0.65479723 0.30989369
0.39739086 0.07775367 0.80968230
0.64601335 0.09042851 0.43141814
0.23255865 0.95428871 0.20809438
0.54845364 0.79543508 0.78921126
0.68201959 0.89755062 0.51231092
0.24728790 0.84043472 0.22793607
0.95710606 0.97154712 0.44382512
0.80072093 0.12588645 0.37801190
0.24593185 0.68842587 0.46858847
0.20821228 0.61168839 0.66206884
0.44421571 0.81241703 0.19184529
0.64386295 0.08477147 0.44151182
0.95354022 0.55309344 0.60497430
0.27433512 0.71302258 0.35674473
0.33214537 0.01280256 0.99958057
0.59948889 0.30002464 0.72098473
0.80887444 0.98843048 0.79261707
0.81929538 0.28123416 0.22685101
0.53782676 0.58085901 0.36751840
0.11607114 0.14180192 0.88289865
0.09435458 0.69593658 0.27854460
0.15857111 0.34657089 0.01436318
0.31882982 0.65832302 0.26441546
0.42622904 0.38942759 0.98451085
0.90109456 0.38195616 0.84161827
0.80550249 0.55675840 0.00081798
0.19999588 0.55692224 0.36168075
0.44921872 0.14442718 0.70089398
0.98622076 0.74860468 0.75053503
0.18706009 0.17713249 0.47865753
0.28046398 0.83225379 0.34219849
0.81216631 0.54714255 0.17426878
0.29571809 0.08886506 0.00672976
0.96321870 0.51886113 0.53643819
position of ions in cartesian coordinates (Angst):
6.94315949 12.87534341 3.35839849
3.04524590 1.52887819 8.77473760
4.95046490 1.77810483 4.67539055
1.78212019 18.76427433 2.25517290
4.20285509 15.64071952 8.55288762
5.22638432 17.64862760 5.55204664
1.89499191 16.52555194 2.47020245
7.33439945 19.10362818 4.80984822
6.13600456 2.47531785 4.09661324
1.88460036 13.53658672 5.07821508
1.59555152 12.02768998 7.17501216
3.40406941 15.97463730 2.07907729
4.93398617 1.66686989 4.78477839
7.30707406 10.87553162 6.55626378
2.10225746 14.02023429 3.86613539
2.54526318 0.25173802 10.83271453
4.59394331 5.89941450 7.81349898
6.19848572 19.43560737 8.58979727
6.27834243 5.52993541 2.45844338
4.12142024 11.42148880 3.98289246
0.88946475 2.78826533 9.56820222
0.72304858 13.68427057 3.01866025
1.21514627 6.81465807 0.15565752
2.44322479 12.94467137 2.86553909
3.26623576 7.65735364 10.66940005
6.90517772 7.51044217 9.12083601
6.17264613 10.94759610 0.00886466
1.53258843 10.95081770 3.91962832
3.44240797 2.83988608 7.59577029
7.55750831 14.71988868 8.13374326
1.43346018 3.48297386 5.18733610
2.14922353 16.36468950 3.70849401
6.22371165 10.75851867 1.88859608
2.26611730 1.74736256 0.07293216
7.38124122 10.20241829 5.81352014
--------------------------------------------------------------------------------------------------------
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 186682. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3177. kBytes
fftplans : 15017. kBytes
grid : 53760. kBytes
one-center: 215. kBytes
wavefun : 84513. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 65 NGZ = 35
(NGX = 80 NGY =192 NGZ =108)
gives a total of 56875 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 136.0000000 magnetization 0.1070000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1367
Maximum index for augmentation-charges 1052 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.151
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 4x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) : 0.1950936E+04 (-0.3831143E+04)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 158.54999779
-Hartree energ DENC = -2077.31195436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -294.19738894
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.01571467
eigenvalues EBANDS = -177.34524701
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1950.93608311 eV
energy without entropy = 1950.95179778 energy(sigma->0) = 1950.94132133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.6672333E+03 (-0.6341719E+03)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 158.54999779
-Hartree energ DENC = -2077.31195436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -294.19738894
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.01074778
eigenvalues EBANDS = -844.60498838
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1283.70280419 eV
energy without entropy = 1283.69205641 energy(sigma->0) = 1283.69922160
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2712
total energy-change (2. order) :-0.1846906E+03 (-0.1816376E+03)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 158.54999779
-Hartree energ DENC = -2077.31195436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -294.19738894
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.00652595
eigenvalues EBANDS = -1029.29140930
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1099.01216143 eV
energy without entropy = 1099.00563548 energy(sigma->0) = 1099.00998611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.2420699E+02 (-0.2408539E+02)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 158.54999779
-Hartree energ DENC = -2077.31195436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -294.19738894
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.02128483
eigenvalues EBANDS = -1053.51315350
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1074.80517612 eV
energy without entropy = 1074.78389129 energy(sigma->0) = 1074.79808118
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) :-0.6801400E+00 (-0.6775814E+00)
number of electron 136.0000018 magnetization 0.0933838
augmentation part -8.1856896 magnetization 0.0786500
Broyden mixing:
rms(total) = 0.14022E+03 rms(broyden)= 0.14022E+03
rms(prec ) = 0.14029E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 158.54999779
-Hartree energ DENC = -2077.31195436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -294.19738894
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.02209595
eigenvalues EBANDS = -1054.19410457
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1074.12503617 eV
energy without entropy = 1074.10294022 energy(sigma->0) = 1074.11767085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) : 0.7961666E+02 (-0.9950471E+02)
number of electron 136.0000008 magnetization 0.0472761
augmentation part -7.6358169 magnetization 0.3706009
Broyden mixing:
rms(total) = 0.45375E+02 rms(broyden)= 0.45374E+02
rms(prec ) = 0.45528E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7562
0.7562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 158.54999779
-Hartree energ DENC = -2407.57834006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.25964977
PAW double counting = 2233809.03766518 -2233252.63265629
entropy T*S EENTRO = -0.02686667
eigenvalues EBANDS = -649.43623712
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1153.74170075 eV
energy without entropy = 1153.76856742 energy(sigma->0) = 1153.75065630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) : 0.4234755E+02 (-0.1970625E+02)
number of electron 136.0000010 magnetization 0.0354329
augmentation part -7.8848910 magnetization 0.1371637
Broyden mixing:
rms(total) = 0.22819E+02 rms(broyden)= 0.22819E+02
rms(prec ) = 0.23035E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5806
0.8326 0.3285
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 158.54999779
-Hartree energ DENC = -2255.72612450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -286.45841764
PAW double counting = 1257073.50128332 -1256516.79121921
entropy T*S EENTRO = 0.01195460
eigenvalues EBANDS = -757.08601526
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1196.08924679 eV
energy without entropy = 1196.07729220 energy(sigma->0) = 1196.08526193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) : 0.1670700E+02 (-0.1252628E+02)
number of electron 136.0000011 magnetization 0.0364192
augmentation part -7.8428482 magnetization 0.0535692
Broyden mixing:
rms(total) = 0.29611E+02 rms(broyden)= 0.29610E+02
rms(prec ) = 0.29636E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4003
0.8177 0.3273 0.0560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 158.54999779
-Hartree energ DENC = -2278.07228381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -285.67269015
PAW double counting = 1421473.49744789 -1420917.01325958
entropy T*S EENTRO = -0.02621505
eigenvalues EBANDS = -718.55454115
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1212.79624364 eV
energy without entropy = 1212.82245869 energy(sigma->0) = 1212.80498199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.2694225E+01 (-0.1751223E+01)
number of electron 136.0000012 magnetization 0.0363395
augmentation part -7.8802302 magnetization 0.0360678
Broyden mixing:
rms(total) = 0.32330E+02 rms(broyden)= 0.32330E+02
rms(prec ) = 0.32357E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3023
0.8160 0.3243 0.0345 0.0345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 158.54999779
-Hartree energ DENC = -2276.54971323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -285.75642017
PAW double counting = 1401791.27532057 -1401234.76431303
entropy T*S EENTRO = -0.02879972
eigenvalues EBANDS = -722.71184152
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1210.10201839 eV
energy without entropy = 1210.13081811 energy(sigma->0) = 1210.11161830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.5064286E-01 (-0.1464282E+00)
number of electron 136.0000012 magnetization 0.0378010
augmentation part -7.8731968 magnetization 0.0551968
Broyden mixing:
rms(total) = 0.33179E+02 rms(broyden)= 0.33179E+02
rms(prec ) = 0.33207E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3119
0.8191 0.3286 0.1570 0.1570 0.0981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 158.54999779
-Hartree energ DENC = -2277.81752014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -285.70581477
PAW double counting = 1405716.68953327 -1405160.19521813
entropy T*S EENTRO = -0.01425987
eigenvalues EBANDS = -721.54313031
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1210.05137553 eV
energy without entropy = 1210.06563540 energy(sigma->0) = 1210.05612882
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) : 0.4896139E+00 (-0.2886959E-01)
number of electron 136.0000012 magnetization 0.0366274
augmentation part -7.8759924 magnetization 0.0474391
Broyden mixing:
rms(total) = 0.32633E+02 rms(broyden)= 0.32633E+02
rms(prec ) = 0.32660E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3513
0.8316 0.3895 0.3195 0.1972 0.1972 0.1729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 158.54999779
-Hartree energ DENC = -2278.32340850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -285.68514633
PAW double counting = 1409628.08902148 -1409071.59567962
entropy T*S EENTRO = -0.00272569
eigenvalues EBANDS = -720.57885742
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1210.54098940 eV
energy without entropy = 1210.54371510 energy(sigma->0) = 1210.54189797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.3053319E-01 (-0.1164928E-01)
number of electron 136.0000012 magnetization 0.0600242
augmentation part -7.8813809 magnetization 0.0771247
Broyden mixing:
rms(total) = 0.31944E+02 rms(broyden)= 0.31944E+02
rms(prec ) = 0.31971E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4515
0.6698 0.6698 0.8444 0.2156 0.2156 0.2726 0.2726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 158.54999779
-Hartree energ DENC = -2278.53974345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -285.67059847
PAW double counting = 1414451.61749719 -1413895.12269313
entropy T*S EENTRO = -0.00135870
eigenvalues EBANDS = -720.41043272
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1210.51045621 eV
energy without entropy = 1210.51181491 energy(sigma->0) = 1210.51090911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) :-0.1109328E+01 (-0.8387460E+00)
number of electron 136.0000014 magnetization 0.0593626
augmentation part -7.9444412 magnetization 0.2516784
Broyden mixing:
rms(total) = 0.29916E+02 rms(broyden)= 0.29916E+02
rms(prec ) = 0.29978E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3890
0.8406 0.5819 0.5819 0.2739 0.2739 0.2104 0.2104 0.1389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 158.54999779
-Hartree energ DENC = -2270.26971185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -285.68712465
PAW double counting = 1434368.04532498 -1433811.47944959
entropy T*S EENTRO = -0.01797847
eigenvalues EBANDS = -729.82771765
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1209.40112825 eV
energy without entropy = 1209.41910672 energy(sigma->0) = 1209.40712108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.2067401E+01 (-0.3587517E+00)
number of electron 136.0000014 magnetization 0.0616451
augmentation part -7.9792913 magnetization 0.0419669
Broyden mixing:
rms(total) = 0.27810E+02 rms(broyden)= 0.27810E+02
rms(prec ) = 0.27916E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3533
0.8401 0.5984 0.5984 0.2728 0.2728 0.2086 0.2086 0.0901 0.0901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 158.54999779
-Hartree energ DENC = -2271.50245657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -285.67902498
PAW double counting = 1408908.56972989 -1408351.98413706
entropy T*S EENTRO = 0.05275951
eigenvalues EBANDS = -730.76092915
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1207.33372713 eV
energy without entropy = 1207.28096762 energy(sigma->0) = 1207.31614063
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.1250121E+00 (-0.1651188E-01)
number of electron 136.0000014 magnetization 0.0565096
augmentation part -7.9837260 magnetization 0.0191854
Broyden mixing:
rms(total) = 0.26935E+02 rms(broyden)= 0.26935E+02
rms(prec ) = 0.27041E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3969
0.8593 0.6245 0.6245 0.3561 0.3561 0.2907 0.2907 0.2168 0.2168 0.1340
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 158.54999779
-Hartree energ DENC = -2271.88935045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -285.66680266
PAW double counting = 1406935.50501622 -1406378.92809860
entropy T*S EENTRO = 0.05083250
eigenvalues EBANDS = -730.25064330
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1207.45873920 eV
energy without entropy = 1207.40790670 energy(sigma->0) = 1207.44179504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2488
total energy-change (2. order) :-0.1486560E+01 (-0.3131060E-01)
number of electron 136.0000014 magnetization -0.0446522
augmentation part -7.9921986 magnetization -0.0627207
Broyden mixing:
rms(total) = 0.25436E+02 rms(broyden)= 0.25436E+02
rms(prec ) = 0.25564E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5733
1.3545 1.3545 0.9142 0.5170 0.5170 0.3421 0.3400 0.3400 0.2255 0.2255
0.1764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 158.54999779
-Hartree energ DENC = -2271.27999604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -285.64751567
PAW double counting = 1433739.32136978 -1433182.72277711
entropy T*S EENTRO = 0.05275760
eigenvalues EBANDS = -732.38944435
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1205.97217969 eV
energy without entropy = 1205.91942209 energy(sigma->0) = 1205.95459383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2312
total energy-change (2. order) :-0.7331620E+01 (-0.1261792E+01)
number of electron 136.0000017 magnetization -0.0639134
augmentation part -7.9822328 magnetization -0.1965874
Broyden mixing:
rms(total) = 0.15093E+02 rms(broyden)= 0.15093E+02
rms(prec ) = 0.15372E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5649
1.3141 1.3141 0.9804 0.5500 0.5500 0.4314 0.3650 0.3650 0.2238 0.2238
0.2898 0.1711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 158.54999779
-Hartree energ DENC = -2273.81113857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -285.18287541
PAW double counting = 1735440.61937870 -1734883.87077312
entropy T*S EENTRO = 0.05357390
eigenvalues EBANDS = -737.80539172
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1198.64055926 eV
energy without entropy = 1198.58698536 energy(sigma->0) = 1198.62270130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.2208181E+01 (-0.2659697E+01)
number of electron 136.0000019 magnetization -0.0324304
augmentation part -7.9313415 magnetization -0.5145102
Broyden mixing:
rms(total) = 0.14418E+02 rms(broyden)= 0.14418E+02
rms(prec ) = 0.14738E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5466
1.2327 1.2327 0.7883 0.6342 0.6342 0.4359 0.4359 0.3775 0.3775 0.3350
0.2244 0.2244 0.1729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 158.54999779
-Hartree energ DENC = -2275.75372924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -283.99558018
PAW double counting = 1935115.64261960 -1934558.95730361
entropy T*S EENTRO = -0.00897603
eigenvalues EBANDS = -739.13243791
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1196.43237812 eV
energy without entropy = 1196.44135415 energy(sigma->0) = 1196.43537013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.1479686E+02 (-0.1543582E+01)
number of electron 136.0000018 magnetization -0.0326974
augmentation part -7.8730009 magnetization -0.6547745
Broyden mixing:
rms(total) = 0.11490E+02 rms(broyden)= 0.11490E+02
rms(prec ) = 0.11600E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5378
1.1915 1.1915 0.7606 0.6010 0.6010 0.5667 0.5667 0.3697 0.3697 0.3450
0.3450 0.2243 0.2243 0.1725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 158.54999779
-Hartree energ DENC = -2283.70865594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.17440093
PAW double counting = 1868179.47712606 -1867623.06249304
entropy T*S EENTRO = 0.00738292
eigenvalues EBANDS = -715.94750736
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1211.22923720 eV
energy without entropy = 1211.22185428 energy(sigma->0) = 1211.22677622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2224
total energy-change (2. order) : 0.1489107E+01 (-0.9109302E+00)
number of electron 136.0000017 magnetization -0.0231460
augmentation part -7.9076137 magnetization -0.3953477
Broyden mixing:
rms(total) = 0.15498E+02 rms(broyden)= 0.15498E+02
rms(prec ) = 0.15580E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5092
1.1643 1.1643 0.6969 0.6611 0.6611 0.5708 0.5708 0.3776 0.3776 0.3512
0.3512 0.2242 0.2242 0.1725 0.0703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 158.54999779
-Hartree energ DENC = -2278.86546979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.06075067
PAW double counting = 1894972.80106398 -1894416.46086272
entropy T*S EENTRO = -0.01013859
eigenvalues EBANDS = -719.32328310
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1212.71834460 eV
energy without entropy = 1212.72848319 energy(sigma->0) = 1212.72172413
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2472
total energy-change (2. order) :-0.6962788E-01 (-0.1210128E+00)
number of electron 136.0000017 magnetization -0.0104259
augmentation part -7.9091800 magnetization -0.3734870
Broyden mixing:
rms(total) = 0.17770E+02 rms(broyden)= 0.17770E+02
rms(prec ) = 0.17844E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5051
1.0407 1.0407 0.8319 0.8319 0.5573 0.5573 0.6404 0.3488 0.3870 0.3870
0.3560 0.3560 0.2242 0.2242 0.1724 0.1254
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 158.54999779
-Hartree energ DENC = -2277.51954138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.06287601
PAW double counting = 1862446.68300700 -1861890.34590873
entropy T*S EENTRO = -0.00389955
eigenvalues EBANDS = -720.73985009
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1212.64871672 eV
energy without entropy = 1212.65261627 energy(sigma->0) = 1212.65001657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) :-0.5227468E+00 (-0.3342610E-01)
number of electron 136.0000017 magnetization -0.0648870
augmentation part -7.9140323 magnetization -0.6831018
Broyden mixing:
rms(total) = 0.18054E+02 rms(broyden)= 0.18054E+02
rms(prec ) = 0.18138E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4943
1.0620 1.0620 0.7202 0.7202 0.5635 0.5635 0.6086 0.3806 0.3806 0.4053
0.4053 0.3709 0.3709 0.2242 0.2242 0.1707 0.1707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 158.54999779
-Hartree energ DENC = -2278.98953797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.15437727
PAW double counting = 1814672.90327048 -1814116.54272991
entropy T*S EENTRO = 0.00391408
eigenvalues EBANDS = -719.73235495
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1212.12596995 eV
energy without entropy = 1212.12205587 energy(sigma->0) = 1212.12466525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) : 0.9973065E+00 (-0.6131228E-01)
number of electron 136.0000016 magnetization -0.0881190
augmentation part -7.9018591 magnetization 0.1241428
Broyden mixing:
rms(total) = 0.17504E+02 rms(broyden)= 0.17504E+02
rms(prec ) = 0.17569E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4876
1.0302 1.0302 0.7852 0.7852 0.4671 0.4671 0.5628 0.5628 0.5861 0.3976
0.3976 0.3842 0.3632 0.2241 0.2241 0.1726 0.1684 0.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 158.54999779
-Hartree energ DENC = -2278.16191010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -283.97598742
PAW double counting = 1891658.87954187 -1891102.61059964
entropy T*S EENTRO = -0.01283133
eigenvalues EBANDS = -719.63272238
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1213.12327649 eV
energy without entropy = 1213.13610781 energy(sigma->0) = 1213.12755360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) : 0.1839951E+00 (-0.2242376E-01)
number of electron 136.0000016 magnetization -0.0802822
augmentation part -7.8974178 magnetization 0.3041111
Broyden mixing:
rms(total) = 0.18317E+02 rms(broyden)= 0.18317E+02
rms(prec ) = 0.18374E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5055
1.0937 1.0937 0.7650 0.7650 0.5501 0.5501 0.5525 0.5525 0.4159 0.6068
0.4014 0.4014 0.4109 0.3422 0.2241 0.2241 0.1726 0.2418 0.2418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 158.54999779
-Hartree energ DENC = -2279.34929901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -283.86141691
PAW double counting = 1877830.42208583 -1877274.17312524
entropy T*S EENTRO = -0.00964280
eigenvalues EBANDS = -718.35911581
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1213.30727154 eV
energy without entropy = 1213.31691435 energy(sigma->0) = 1213.31048581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) : 0.2718124E+00 (-0.1920944E-01)
number of electron 136.0000016 magnetization -0.0189109
augmentation part -7.9015806 magnetization 0.4607910
Broyden mixing:
rms(total) = 0.17576E+02 rms(broyden)= 0.17576E+02
rms(prec ) = 0.17631E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5613
1.2534 1.2534 0.8358 0.7194 0.7194 0.8765 0.8765 0.5394 0.5394 0.3949
0.3949 0.4620 0.4620 0.2241 0.2241 0.3745 0.3272 0.3272 0.1727 0.2505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 158.54999779
-Hartree energ DENC = -2280.19798200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -283.80704374
PAW double counting = 1942018.99359490 -1941462.78025413
entropy T*S EENTRO = -0.01107825
eigenvalues EBANDS = -717.25593831
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1213.57908396 eV
energy without entropy = 1213.59016221 energy(sigma->0) = 1213.58277671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) : 0.1219316E+01 (-0.1437727E+00)
number of electron 136.0000016 magnetization -0.0488338
augmentation part -7.9022810 magnetization 0.4411564
Broyden mixing:
rms(total) = 0.16872E+02 rms(broyden)= 0.16872E+02
rms(prec ) = 0.16913E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5505
1.2649 1.2649 0.7113 0.7113 0.8795 0.8795 0.5706 0.5170 0.5385 0.5385
0.3982 0.3982 0.4851 0.4851 0.2241 0.2241 0.3903 0.3217 0.3217 0.1727
0.2626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 158.54999779
-Hartree energ DENC = -2280.53871294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -283.86013227
PAW double counting = 2040459.58683214 -2039903.44845143
entropy T*S EENTRO = 0.01265992
eigenvalues EBANDS = -715.59158070
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1214.79840020 eV
energy without entropy = 1214.78574028 energy(sigma->0) = 1214.79418023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.3085147E+00 (-0.4183780E-01)
number of electron 136.0000016 magnetization -0.0548650
augmentation part -7.9015814 magnetization 0.6297016
Broyden mixing:
rms(total) = 0.17545E+02 rms(broyden)= 0.17545E+02
rms(prec ) = 0.17584E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5620
1.2274 1.2274 0.8199 0.8199 0.7242 0.7242 0.9039 0.9039 0.5372 0.5372
0.3970 0.3970 0.4724 0.4724 0.2241 0.2241 0.4045 0.3427 0.3427 0.1727
0.2445 0.2445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 158.54999779
-Hartree energ DENC = -2281.33942275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -283.84759592
PAW double counting = 2038465.41065891 -2037909.26716717
entropy T*S EENTRO = 0.01345212
eigenvalues EBANDS = -715.11782521
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1214.48988547 eV
energy without entropy = 1214.47643335 energy(sigma->0) = 1214.48540143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2232
total energy-change (2. order) :-0.7478634E-01 (-0.7120460E-02)
number of electron 136.0000016 magnetization -0.1008130
augmentation part -7.9016105 magnetization 0.6221752
Broyden mixing:
rms(total) = 0.17592E+02 rms(broyden)= 0.17592E+02
rms(prec ) = 0.17633E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5467
1.2518 1.2518 0.8580 0.8580 0.7273 0.7273 0.8908 0.8908 0.5372 0.5372
0.5194 0.3967 0.3967 0.4200 0.4200 0.3327 0.3327 0.2241 0.2241 0.2523
0.1727 0.1770 0.1770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 158.54999779
-Hartree energ DENC = -2281.07351055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -283.83981187
PAW double counting = 2040431.66437960 -2039875.51799973
entropy T*S EENTRO = 0.01244104
eigenvalues EBANDS = -715.46818486
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1214.41509913 eV
energy without entropy = 1214.40265808 energy(sigma->0) = 1214.41095211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2248
total energy-change (2. order) :-0.2291733E+00 (-0.4393836E-01)
number of electron 136.0000016 magnetization -0.1220041
augmentation part -7.8874198 magnetization 0.8554459
Broyden mixing:
rms(total) = 0.17350E+02 rms(broyden)= 0.17350E+02
rms(prec ) = 0.17385E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5634
1.2290 1.2290 0.7731 0.8107 0.8107 0.7137 0.7137 0.8725 0.8725 0.5332
0.5332 0.3973 0.3973 0.5048 0.2241 0.2241 0.4098 0.4098 0.4169 0.4169
0.1727 0.2959 0.2959 0.2651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 158.54999779
-Hartree energ DENC = -2280.99854820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -283.73268698
PAW double counting = 2056392.69050570 -2055836.54784960
entropy T*S EENTRO = 0.00996921
eigenvalues EBANDS = -715.87324983
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1214.18592578 eV
energy without entropy = 1214.17595657 energy(sigma->0) = 1214.18260271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.2405281E-01 (-0.8009079E-02)
number of electron 136.0000016 magnetization -0.1245684
augmentation part -7.8825724 magnetization 0.9581265
Broyden mixing:
rms(total) = 0.17245E+02 rms(broyden)= 0.17245E+02
rms(prec ) = 0.17279E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5544
1.2101 1.2101 0.7611 0.7611 0.7106 0.7106 0.8601 0.8601 0.5730 0.5730
0.5340 0.5340 0.6403 0.3977 0.3977 0.4267 0.4267 0.2241 0.2241 0.3918
0.3918 0.1727 0.3007 0.3007 0.2686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 158.54999779
-Hartree energ DENC = -2280.98548316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -283.69116407
PAW double counting = 2063551.57059273 -2062995.43470145
entropy T*S EENTRO = 0.00965362
eigenvalues EBANDS = -715.94481019
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1214.16187298 eV
energy without entropy = 1214.15221935 energy(sigma->0) = 1214.15865510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.8185160E-01 (-0.1629228E-01)
number of electron 136.0000017 magnetization 0.0336566
augmentation part -7.8836285 magnetization 1.0781761
Broyden mixing:
rms(total) = 0.17006E+02 rms(broyden)= 0.17006E+02
rms(prec ) = 0.17043E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6138
1.1699 1.1699 1.0617 1.0617 1.0629 1.0629 0.9517 0.9517 0.7811 0.7811
0.5149 0.5149 0.3983 0.3983 0.4733 0.4733 0.4477 0.4477 0.2241 0.2241
0.3907 0.1727 0.3138 0.3138 0.3224 0.2748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 158.54999779
-Hartree energ DENC = -2281.65475372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -283.58246546
PAW double counting = 2080157.08586146 -2079600.95942543
entropy T*S EENTRO = 0.01625897
eigenvalues EBANDS = -715.46323993
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1214.08002137 eV
energy without entropy = 1214.06376240 energy(sigma->0) = 1214.07460172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) : 0.1018369E+01 (-0.1349457E+00)
number of electron 136.0000015 magnetization 0.1706098
augmentation part -7.8818072 magnetization 0.2788908
Broyden mixing:
rms(total) = 0.16627E+02 rms(broyden)= 0.16627E+02
rms(prec ) = 0.16653E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6365
1.3351 1.3351 1.2480 1.2480 1.0273 1.0273 1.0963 1.0963 0.7593 0.7593
0.5157 0.5157 0.3990 0.3990 0.4616 0.4616 0.4642 0.4642 0.2241 0.2241
0.3980 0.1727 0.3370 0.3370 0.3036 0.3036 0.2710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 158.54999779
-Hartree energ DENC = -2283.91282277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -283.66605132
PAW double counting = 2069452.07395817 -2068895.94764735
entropy T*S EENTRO = 0.01361864
eigenvalues EBANDS = -712.10045031
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1215.09839056 eV
energy without entropy = 1215.08477192 energy(sigma->0) = 1215.09385101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.4066534E+00 (-0.1394397E+00)
number of electron 136.0000015 magnetization 0.2803981
augmentation part -7.8927720 magnetization -0.0362857
Broyden mixing:
rms(total) = 0.16101E+02 rms(broyden)= 0.16101E+02
rms(prec ) = 0.16132E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6380
1.3870 1.3870 1.3560 1.3560 1.0630 1.0630 1.0441 1.0441 0.7526 0.7526
0.5178 0.5178 0.4016 0.4016 0.4064 0.4064 0.4666 0.4666 0.2241 0.2241
0.4094 0.4094 0.1727 0.3971 0.3109 0.3109 0.3418 0.2735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 158.54999779
-Hartree energ DENC = -2283.77364556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -283.45795607
PAW double counting = 2114004.83858600 -2113448.68516699
entropy T*S EENTRO = 0.00542007
eigenvalues EBANDS = -712.87328576
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1214.69173718 eV
energy without entropy = 1214.68631711 energy(sigma->0) = 1214.68993049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 2192
total energy-change (2. order) : 0.2669136E-01 (-0.9891655E-01)
number of electron 136.0000015 magnetization 0.3228622
augmentation part -7.8937534 magnetization -0.2709707
Broyden mixing:
rms(total) = 0.14662E+02 rms(broyden)= 0.14662E+02
rms(prec ) = 0.14700E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6425
1.4695 1.3507 1.3942 1.3942 1.3931 1.0082 1.0082 0.7465 0.7465 0.8743
0.5258 0.5258 0.4529 0.4529 0.3984 0.3984 0.4753 0.4753 0.4677 0.4677
0.2241 0.2241 0.1727 0.3714 0.3714 0.3554 0.3082 0.3082 0.2724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 158.54999779
-Hartree energ DENC = -2286.15678740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -283.30755428
PAW double counting = 2193611.24362739 -2193055.10354258
entropy T*S EENTRO = 0.00421972
eigenvalues EBANDS = -710.59931979
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1214.71842855 eV
energy without entropy = 1214.71420883 energy(sigma->0) = 1214.71702197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) : 0.1287941E+00 (-0.2176963E-01)
number of electron 136.0000015 magnetization 0.3960065
augmentation part -7.8928844 magnetization -0.2438368
Broyden mixing:
rms(total) = 0.14306E+02 rms(broyden)= 0.14306E+02
rms(prec ) = 0.14343E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6553
1.6752 1.5281 1.5281 1.2626 1.0906 1.0906 0.7431 0.7431 0.8663 0.8663
0.7637 0.7637 0.5115 0.5115 0.3985 0.3985 0.4718 0.4718 0.2241 0.2241
0.4726 0.4726 0.1727 0.3810 0.3810 0.3904 0.3631 0.3091 0.3091 0.2730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 158.54999779
-Hartree energ DENC = -2285.64479974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -283.21321774
PAW double counting = 2215950.63873694 -2215394.51971552
entropy T*S EENTRO = -0.00003852
eigenvalues EBANDS = -711.05152825
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1214.84722267 eV
energy without entropy = 1214.84726119 energy(sigma->0) = 1214.84723551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) : 0.1950862E+00 (-0.4148315E-01)
number of electron 136.0000015 magnetization 0.3338804
augmentation part -7.8861258 magnetization -0.4967753
Broyden mixing:
rms(total) = 0.14824E+02 rms(broyden)= 0.14824E+02
rms(prec ) = 0.14856E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6467
1.3611 1.3611 1.4501 1.4501 1.2453 0.7941 0.9858 0.9858 0.7475 0.7475
0.7110 0.7110 0.6124 0.6124 0.5116 0.5116 0.3983 0.3983 0.4805 0.4805
0.2241 0.2241 0.4205 0.4205 0.1727 0.3948 0.3948 0.3504 0.3089 0.3089
0.2729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 158.54999779
-Hartree energ DENC = -2287.75401824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -283.26464937
PAW double counting = 2165895.59532839 -2165339.50222177
entropy T*S EENTRO = 0.01575700
eigenvalues EBANDS = -708.68567267
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1215.04230884 eV
energy without entropy = 1215.02655184 energy(sigma->0) = 1215.03705651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.7764406E-01 (-0.9211573E-02)
number of electron 136.0000015 magnetization 0.3373351
augmentation part -7.8894377 magnetization -0.4227126
Broyden mixing:
rms(total) = 0.14879E+02 rms(broyden)= 0.14879E+02
rms(prec ) = 0.14913E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6362
1.5725 1.2941 1.4569 1.4569 1.3241 0.9798 0.9798 0.7465 0.7465 0.4770
0.4770 0.7698 0.5788 0.5788 0.5128 0.5128 0.6360 0.4855 0.4855 0.3983
0.3983 0.2241 0.2241 0.4248 0.4248 0.1727 0.3908 0.3908 0.3486 0.3088
0.3088 0.2729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 158.54999779
-Hartree energ DENC = -2287.48564995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -283.29852426
PAW double counting = 2175971.93563592 -2175415.83720044
entropy T*S EENTRO = 0.01370985
eigenvalues EBANDS = -709.00109183
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1214.96466478 eV
energy without entropy = 1214.95095493 energy(sigma->0) = 1214.96009483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 2288
total energy-change (2. order) :-0.1057755E-02 (-0.8417427E-03)
number of electron 136.0000015 magnetization 0.3654852
augmentation part -7.8897337 magnetization -0.3984776
Broyden mixing:
rms(total) = 0.14842E+02 rms(broyden)= 0.14842E+02
rms(prec ) = 0.14876E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6180
1.5938 1.2870 1.4632 1.4632 1.3080 0.9773 0.9773 0.7464 0.7464 0.4693
0.4693 0.7625 0.5873 0.5873 0.5124 0.5124 0.6545 0.3983 0.3983 0.4852
0.4852 0.2241 0.2241 0.4226 0.4226 0.1727 0.3905 0.3905 0.3488 0.3088
0.3088 0.2729 0.0241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 158.54999779
-Hartree energ DENC = -2287.50183468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -283.29420794
PAW double counting = 2176494.02734834 -2175937.92912379
entropy T*S EENTRO = 0.01372590
eigenvalues EBANDS = -708.99008630
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1214.96360702 eV
energy without entropy = 1214.94988112 energy(sigma->0) = 1214.95903172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) : 0.1644612E+00 (-0.1899735E-02)
number of electron 136.0000015 magnetization 0.4696445
augmentation part -7.8902262 magnetization -0.3032000
Broyden mixing:
rms(total) = 0.14819E+02 rms(broyden)= 0.14819E+02
rms(prec ) = 0.14851E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6409
1.8243 1.6003 1.6003 1.2295 1.3648 0.8973 0.8973 0.7529 0.7529 0.7570
0.7570 0.7210 0.7210 0.5153 0.5153 0.5680 0.5680 0.5022 0.5022 0.3983
0.3983 0.4229 0.4229 0.2241 0.2241 0.3879 0.3879 0.1727 0.3554 0.3090
0.3090 0.2052 0.2730 0.2536
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 158.54999779
-Hartree energ DENC = -2287.54581197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -283.28097886
PAW double counting = 2174204.42179264 -2173648.32549890
entropy T*S EENTRO = 0.01594219
eigenvalues EBANDS = -708.79516236
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1215.12806823 eV
energy without entropy = 1215.11212604 energy(sigma->0) = 1215.12275417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) : 0.3428458E+00 (-0.3322153E-01)
number of electron 136.0000015 magnetization 0.3937768
augmentation part -7.8845891 magnetization -0.4573799
Broyden mixing:
rms(total) = 0.14772E+02 rms(broyden)= 0.14772E+02
rms(prec ) = 0.14799E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6333
1.7975 1.6023 1.6023 1.2278 1.2752 0.8600 0.8600 0.7708 0.7708 0.8565
0.8565 0.8367 0.5145 0.5145 0.5862 0.5862 0.6843 0.2512 0.5002 0.5002
0.3983 0.3983 0.2241 0.2241 0.4218 0.4218 0.1727 0.3881 0.3881 0.3564
0.3091 0.3091 0.2730 0.2135 0.2135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 158.54999779
-Hartree energ DENC = -2288.47201773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -283.10743914
PAW double counting = 2184473.52793851 -2183917.47499417
entropy T*S EENTRO = 0.02399818
eigenvalues EBANDS = -707.66435708
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1215.47091407 eV
energy without entropy = 1215.44691589 energy(sigma->0) = 1215.46291467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 2184
total energy-change (2. order) : 0.2699881E+00 (-0.4001572E-01)
number of electron 136.0000015 magnetization 0.5604331
augmentation part -7.8783044 magnetization -0.2882666
Broyden mixing:
rms(total) = 0.15026E+02 rms(broyden)= 0.15026E+02
rms(prec ) = 0.15047E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6378
1.8861 1.6936 1.6936 1.2195 0.9542 0.9542 1.0910 1.0910 0.7557 0.7557
0.7656 0.7656 0.5151 0.5151 0.5855 0.5855 0.2983 0.2983 0.5252 0.5252
0.5821 0.3983 0.3983 0.2241 0.2241 0.4232 0.4232 0.1727 0.3943 0.3943
0.3588 0.2729 0.3105 0.3105 0.3003 0.3003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 158.54999779
-Hartree energ DENC = -2288.39888493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -283.08365145
PAW double counting = 2210653.04011454 -2210097.04929261
entropy T*S EENTRO = 0.03106835
eigenvalues EBANDS = -707.43623728
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1215.74090212 eV
energy without entropy = 1215.70983377 energy(sigma->0) = 1215.73054600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) : 0.3945332E+00 (-0.5323321E-01)
number of electron 136.0000015 magnetization 0.5647440
augmentation part -7.8768798 magnetization -0.4976437
Broyden mixing:
rms(total) = 0.15020E+02 rms(broyden)= 0.15020E+02
rms(prec ) = 0.15036E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6247
1.8790 1.6712 1.6712 1.2203 1.0890 1.0890 0.9489 0.9489 0.7550 0.7550
0.7535 0.7535 0.4239 0.5151 0.5151 0.5895 0.5895 0.5818 0.5264 0.5264
0.3167 0.3983 0.3983 0.4253 0.4253 0.2241 0.2241 0.3909 0.3909 0.3646
0.3094 0.3094 0.1727 0.2730 0.2691 0.2691 0.1504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 158.54999779
-Hartree energ DENC = -2288.57196777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -282.98822315
PAW double counting = 2207712.76649505 -2207156.76427908
entropy T*S EENTRO = 0.03333838
eigenvalues EBANDS = -706.97771362
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1216.13543530 eV
energy without entropy = 1216.10209692 energy(sigma->0) = 1216.12432251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.3049174E-01 (-0.1460984E-01)
number of electron 136.0000015 magnetization 0.5676869
augmentation part -7.8772806 magnetization -0.5444125
Broyden mixing:
rms(total) = 0.15547E+02 rms(broyden)= 0.15547E+02
rms(prec ) = 0.15562E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6103
1.8718 1.6678 1.6678 1.2208 1.0847 1.0847 0.9346 0.9346 0.7551 0.7551
0.7537 0.7537 0.5975 0.5975 0.5150 0.5150 0.3552 0.3552 0.5244 0.5244
0.5826 0.3983 0.3983 0.4263 0.4263 0.2241 0.2241 0.3861 0.3861 0.3745
0.1727 0.3093 0.3093 0.0760 0.2726 0.2875 0.2336 0.2336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 158.54999779
-Hartree energ DENC = -2288.28451839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -283.01269593
PAW double counting = 2208290.06449348 -2207734.05446783
entropy T*S EENTRO = 0.03165085
eigenvalues EBANDS = -707.27730410
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1216.10494356 eV
energy without entropy = 1216.07329271 energy(sigma->0) = 1216.09439328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 2408
total energy-change (2. order) : 0.3352020E-02 (-0.1921700E-02)
number of electron 136.0000015 magnetization 0.5453215
augmentation part -7.8766161 magnetization -0.5763162
Broyden mixing:
rms(total) = 0.15577E+02 rms(broyden)= 0.15577E+02
rms(prec ) = 0.15592E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6127
1.7743 1.6474 1.6474 1.2247 1.0458 1.0458 0.8900 0.8900 0.8688 0.8688
0.7599 0.7599 0.6384 0.6384 0.6786 0.5144 0.5144 0.3656 0.2845 0.5029
0.5029 0.3983 0.3983 0.2941 0.2941 0.2241 0.2241 0.4218 0.4218 0.4590
0.1727 0.3689 0.3689 0.3435 0.3090 0.3090 0.2728 0.2771 0.2771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 158.54999779
-Hartree energ DENC = -2288.28782489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -283.00819226
PAW double counting = 2209754.28512611 -2209198.27616512
entropy T*S EENTRO = 0.03192269
eigenvalues EBANDS = -707.27435644
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1216.10829558 eV
energy without entropy = 1216.07637289 energy(sigma->0) = 1216.09765468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.1604583E+00 (-0.5724385E-01)
number of electron 136.0000014 magnetization 0.5848859
augmentation part -7.8637115 magnetization -0.9566908
Broyden mixing:
rms(total) = 0.14799E+02 rms(broyden)= 0.14799E+02
rms(prec ) = 0.14814E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6014
1.7855 1.6556 1.6556 1.2239 1.0635 1.0635 0.8527 0.8527 0.8952 0.8952
0.7555 0.7555 0.6217 0.6217 0.6636 0.5145 0.5145 0.3624 0.2836 0.5035
0.5035 0.3513 0.3513 0.3983 0.3983 0.2241 0.2241 0.4212 0.4212 0.4203
0.1727 0.3714 0.3714 0.3089 0.3089 0.3321 0.2728 0.2688 0.2688 0.1268
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 158.54999779
-Hartree energ DENC = -2287.87397352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -282.72590937
PAW double counting = 2288268.17255794 -2287712.22326187
entropy T*S EENTRO = 0.03048176
eigenvalues EBANDS = -707.74892658
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1216.26875385 eV
energy without entropy = 1216.23827209 energy(sigma->0) = 1216.25859326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.8318066E-01 (-0.2448085E-01)
number of electron 136.0000014 magnetization 0.6320405
augmentation part -7.8624810 magnetization -1.0725689
Broyden mixing:
rms(total) = 0.14732E+02 rms(broyden)= 0.14732E+02
rms(prec ) = 0.14748E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5910
1.8208 1.6630 1.6630 1.2217 1.0647 1.0647 0.8634 0.8634 0.8717 0.8717
0.7658 0.7658 0.6144 0.6144 0.6600 0.5147 0.5147 0.5064 0.5064 0.3582
0.2904 0.3983 0.3983 0.3308 0.3308 0.4216 0.4216 0.2241 0.2241 0.4309
0.1727 0.3706 0.3706 0.3407 0.3090 0.3090 0.2728 0.2799 0.2799 0.1338
0.1338
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 158.54999779
-Hartree energ DENC = -2288.26588853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -282.61428187
PAW double counting = 2311074.37730616 -2310518.43224407
entropy T*S EENTRO = 0.03981265
eigenvalues EBANDS = -707.39055531
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1216.35193451 eV
energy without entropy = 1216.31212186 energy(sigma->0) = 1216.33866363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.2272649E-01 (-0.3305045E-01)
number of electron 136.0000014 magnetization 0.6361813
augmentation part -7.8685655 magnetization -0.8219479
Broyden mixing:
rms(total) = 0.14823E+02 rms(broyden)= 0.14823E+02
rms(prec ) = 0.14837E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5803
1.8236 1.6630 1.6630 1.2213 1.0645 1.0645 0.8772 0.8772 0.8746 0.8746
0.7636 0.7636 0.6582 0.6169 0.6169 0.5146 0.5146 0.3437 0.5058 0.5058
0.2936 0.3983 0.3983 0.3316 0.3316 0.4219 0.4219 0.4305 0.2241 0.2241
0.1402 0.1402 0.3701 0.3701 0.3395 0.3089 0.3089 0.1727 0.2728 0.2766
0.2766 0.1128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 158.54999779
-Hartree energ DENC = -2288.79834119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -282.60693503
PAW double counting = 2282667.89802403 -2282111.92665612
entropy T*S EENTRO = 0.03287952
eigenvalues EBANDS = -706.90754868
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1216.32920803 eV
energy without entropy = 1216.29632850 energy(sigma->0) = 1216.31824818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.1458303E+00 (-0.1701138E-01)
number of electron 136.0000014 magnetization 0.7663168
augmentation part -7.8645735 magnetization -0.8273645
Broyden mixing:
rms(total) = 0.14376E+02 rms(broyden)= 0.14376E+02
rms(prec ) = 0.14390E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5942
1.9406 1.6775 1.6775 1.2154 0.9265 0.9265 1.0714 0.9047 0.9047 0.7574
0.7574 0.8119 0.8119 0.6277 0.6277 0.5143 0.5143 0.4114 0.4114 0.2916
0.2916 0.5028 0.5028 0.3983 0.3983 0.3048 0.3048 0.4295 0.4295 0.4616
0.2241 0.2241 0.1727 0.3708 0.3708 0.3467 0.3090 0.3090 0.2729 0.2872
0.2872 0.2849 0.2849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 158.54999779
-Hartree energ DENC = -2288.84559470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -282.47239152
PAW double counting = 2301513.97912419 -2300958.03262706
entropy T*S EENTRO = 0.03975749
eigenvalues EBANDS = -706.83101560
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1216.47503829 eV
energy without entropy = 1216.43528080 energy(sigma->0) = 1216.46178579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.5083817E+00 (-0.1630018E+00)
number of electron 136.0000014 magnetization 0.8036278
augmentation part -7.8637311 magnetization -0.8669720
Broyden mixing:
rms(total) = 0.14193E+02 rms(broyden)= 0.14193E+02
rms(prec ) = 0.14208E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6052
2.0481 1.6849 1.6849 1.2119 1.1110 1.1110 1.1410 0.9421 0.9421 0.7513
0.7513 0.8241 0.8241 0.6296 0.6296 0.5131 0.5131 0.4132 0.4132 0.2853
0.2853 0.4894 0.4894 0.3984 0.3984 0.3269 0.3269 0.3444 0.3444 0.4285
0.4285 0.2241 0.2241 0.1727 0.3847 0.3847 0.3596 0.3518 0.3518 0.2729
0.3086 0.3086 0.3008 0.3008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 158.54999779
-Hartree energ DENC = -2289.56568144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -282.14622500
PAW double counting = 2283591.10491222 -2283035.15255640
entropy T*S EENTRO = 0.04768128
eigenvalues EBANDS = -705.94249610
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1216.98342004 eV
energy without entropy = 1216.93573876 energy(sigma->0) = 1216.96752628
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 2280
total energy-change (2. order) : 0.4461648E+00 (-0.5319542E-01)
number of electron 136.0000014 magnetization 1.4200762
augmentation part -7.8645386 magnetization -0.2560392
Broyden mixing:
rms(total) = 0.14181E+02 rms(broyden)= 0.14181E+02
rms(prec ) = 0.14195E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5702
1.8521 1.6486 1.1925 1.1925 1.0586 1.0586 0.6934 0.6934 0.7822 0.7822
0.8447 0.8447 0.4498 0.4498 0.2376 0.3653 0.3653 0.5266 0.5266 0.6351
0.3968 0.3968 0.2091 0.2091 0.5077 0.5077 0.0288 0.3292 0.3292 0.1540
0.4413 0.4413 0.3969 0.3969 0.3793 0.2803 0.2803 0.3130 0.3130 0.2985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 158.54999779
-Hartree energ DENC = -2290.03510958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -281.85774356
PAW double counting = 2277465.60821233 -2276909.66155634
entropy T*S EENTRO = 0.04933595
eigenvalues EBANDS = -705.31133940
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1217.42958488 eV
energy without entropy = 1217.38024893 energy(sigma->0) = 1217.41313956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) : 0.3765815E+02 (-0.1365417E+02)
number of electron 136.0000008 magnetization 1.8713152
augmentation part -7.9937821 magnetization 1.1945859
Broyden mixing:
rms(total) = 0.17757E+02 rms(broyden)= 0.17757E+02
rms(prec ) = 0.17789E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5644
1.8481 1.6041 1.3334 1.3334 0.6659 0.6659 0.9121 0.9121 0.8052 0.8052
0.8825 0.8825 0.4439 0.4439 0.2415 0.3583 0.3583 0.6530 0.5807 0.5807
0.4948 0.4948 0.4017 0.4017 0.2261 0.2261 0.3196 0.3196 0.1270 0.1270
0.4048 0.4048 0.4239 0.4239 0.4222 0.1893 0.2714 0.2714 0.3046 0.3046
0.2690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 158.54999779
-Hartree energ DENC = -2313.49325217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -247.56666764
PAW double counting = 2923953.46300291 -2923398.93879371
entropy T*S EENTRO = 0.00683692
eigenvalues EBANDS = -677.02117800
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1255.08773379 eV
energy without entropy = 1255.08089687 energy(sigma->0) = 1255.08545481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) : 0.9958812E+01 (-0.7950659E+01)
number of electron 136.0000009 magnetization 1.7622894
augmentation part -7.9065087 magnetization -0.3469425
Broyden mixing:
rms(total) = 0.18386E+02 rms(broyden)= 0.18386E+02
rms(prec ) = 0.18430E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5561
1.8709 1.6114 1.3468 1.3468 0.9521 0.9521 0.6762 0.6762 0.9198 0.9198
0.7760 0.7760 0.4219 0.4219 0.2451 0.3580 0.3580 0.6535 0.5832 0.5832
0.0685 0.4025 0.4025 0.4867 0.4867 0.2220 0.2220 0.3209 0.3209 0.1171
0.1171 0.4401 0.4401 0.4353 0.3852 0.3852 0.3043 0.3043 0.2678 0.2678
0.2541 0.2541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 158.54999779
-Hartree energ DENC = -2312.53898802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -235.91262190
PAW double counting = 3178295.73711755 -3177741.43588661
entropy T*S EENTRO = 0.01381507
eigenvalues EBANDS = -679.45467565
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1265.04654593 eV
energy without entropy = 1265.03273086 energy(sigma->0) = 1265.04194091
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 2184
total energy-change (2. order) :-0.2631500E+01 (-0.6764187E+00)
number of electron 136.0000010 magnetization 1.7639094
augmentation part -7.9034849 magnetization 0.0713221
Broyden mixing:
rms(total) = 0.19716E+02 rms(broyden)= 0.19716E+02
rms(prec ) = 0.19760E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5408
1.8718 1.5843 1.3057 1.3057 0.9446 0.9446 0.6329 0.6329 0.9405 0.9405
0.7683 0.7683 0.4488 0.4488 0.7744 0.3700 0.3700 0.2190 0.0776 0.3973
0.3973 0.4861 0.4861 0.5344 0.5344 0.1983 0.1983 0.0193 0.3164 0.3164
0.1343 0.1343 0.4525 0.4374 0.4374 0.3862 0.3862 0.3049 0.3049 0.2677
0.2677 0.2535 0.2535
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 158.54999779
-Hartree energ DENC = -2311.85937158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -237.28882823
PAW double counting = 3158480.53352270 -3157926.22978059
entropy T*S EENTRO = 0.01439683
eigenvalues EBANDS = -681.39267834
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1262.41504627 eV
energy without entropy = 1262.40064944 energy(sigma->0) = 1262.41024733
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 2392
total energy-change (2. order) :-0.1267997E-02 (-0.4425790E-01)
number of electron 136.0000010 magnetization 1.7389458
augmentation part -7.9037020 magnetization 0.0656983
Broyden mixing:
rms(total) = 0.19960E+02 rms(broyden)= 0.19960E+02
rms(prec ) = 0.20005E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5310
1.8658 1.5043 1.2635 1.2635 0.9467 0.9467 0.7147 0.7147 0.7538 0.7538
0.4040 0.4040 0.7918 0.7918 0.7423 0.7423 0.3644 0.3644 0.2068 0.1260
0.1260 0.3945 0.3945 0.4798 0.4798 0.5155 0.5155 0.2014 0.2014 0.3025
0.3025 0.4534 0.4534 0.0903 0.1629 0.1629 0.3878 0.3878 0.2640 0.2640
0.2730 0.2730 0.3061 0.3061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 158.54999779
-Hartree energ DENC = -2311.80624988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -237.21885214
PAW double counting = 3158545.07111114 -3157990.76571866
entropy T*S EENTRO = 0.01437692
eigenvalues EBANDS = -681.51867459
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1262.41377827 eV
energy without entropy = 1262.39940135 energy(sigma->0) = 1262.40898597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) : 0.7560142E-01 (-0.5023587E-01)
number of electron 136.0000010 magnetization 2.4627966
augmentation part -7.9288727 magnetization 0.9517079
Broyden mixing:
rms(total) = 0.19723E+02 rms(broyden)= 0.19723E+02
rms(prec ) = 0.19768E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5049
1.4665 1.0462 1.0462 1.0459 1.0459 1.0380 1.0380 0.9116 0.9116 0.3637
0.3637 0.4004 0.4004 0.6265 0.6265 0.3236 0.3236 0.1332 0.1332 0.5937
0.5389 0.5389 0.4765 0.4765 0.0178 0.1930 0.1930 0.2579 0.2579 0.0906
0.4412 0.3727 0.3727 0.3693 0.3693 0.3114 0.3114 0.2323 0.2677 0.2677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 158.54999779
-Hartree energ DENC = -2311.37191213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -236.68936298
PAW double counting = 3218686.69092335 -3218132.42932429
entropy T*S EENTRO = 0.02936321
eigenvalues EBANDS = -682.37809296
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1262.48937970 eV
energy without entropy = 1262.46001648 energy(sigma->0) = 1262.47959196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) : 0.2523647E+02 (-0.1462416E+02)
number of electron 136.0000008 magnetization 2.8215418
augmentation part -7.9630092 magnetization -0.3519276
Broyden mixing:
rms(total) = 0.14205E+02 rms(broyden)= 0.14205E+02
rms(prec ) = 0.14275E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5094
1.5102 1.1368 1.1368 0.9919 0.9919 1.0260 1.0260 0.9545 0.9545 0.6653
0.6653 0.7213 0.7213 0.4093 0.4093 0.2965 0.2965 0.4821 0.4821 0.5057
0.5057 0.0833 0.1192 0.1192 0.0603 0.0603 0.1973 0.1973 0.2343 0.2343
0.4655 0.4433 0.3306 0.3306 0.2997 0.2997 0.3575 0.3575 0.2770 0.2655
0.2655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 158.54999779
-Hartree energ DENC = -2307.18495749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -219.22390641
PAW double counting = 3698216.45871371 -3697661.97199332
entropy T*S EENTRO = -0.01348361
eigenvalues EBANDS = -678.97630897
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1287.72584940 eV
energy without entropy = 1287.73933301 energy(sigma->0) = 1287.73034394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.1489288E+02 (-0.3239706E+01)
number of electron 136.0000010 magnetization 3.4574838
augmentation part -7.9288420 magnetization -0.0183435
Broyden mixing:
rms(total) = 0.15943E+02 rms(broyden)= 0.15943E+02
rms(prec ) = 0.15975E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5220
1.6901 1.2564 1.2564 0.9150 0.9150 1.0938 1.0938 1.0931 1.0931 0.3999
0.3999 0.2692 0.2692 0.6611 0.6611 0.7029 0.7029 0.4887 0.4887 0.1015
0.1497 0.1497 0.0609 0.0609 0.4985 0.4985 0.4926 0.1971 0.1971 0.2421
0.2421 0.3865 0.3865 0.4088 0.3238 0.3238 0.3483 0.3483 0.2851 0.2851
0.2442 0.2442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 158.54999779
-Hartree energ DENC = -2310.32108687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -207.08987908
PAW double counting = 3658021.01416499 -3657466.46531598
entropy T*S EENTRO = 0.00349077
eigenvalues EBANDS = -673.16043030
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1302.61872901 eV
energy without entropy = 1302.61523824 energy(sigma->0) = 1302.61756542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) : 0.2144756E+02 (-0.2431072E+01)
number of electron 136.0000011 magnetization 3.4763117
augmentation part -7.9098002 magnetization 0.2407070
Broyden mixing:
rms(total) = 0.18601E+02 rms(broyden)= 0.18601E+02
rms(prec ) = 0.18625E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5177
1.3214 1.3214 1.6971 0.8699 0.8699 1.0901 1.0901 1.1346 1.1346 0.6776
0.6776 0.6699 0.6699 0.3921 0.3921 0.2600 0.2600 0.5029 0.5029 0.5132
0.5132 0.0878 0.1237 0.1237 0.0638 0.0638 0.4987 0.3850 0.3850 0.1807
0.1807 0.2682 0.2682 0.4151 0.3203 0.3203 0.3571 0.3571 0.2554 0.2554
0.2277 0.2810 0.2810
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 158.54999779
-Hartree energ DENC = -2315.80094445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -190.18301330
PAW double counting = 3561095.33519974 -3560541.17224042
entropy T*S EENTRO = -0.02947763
eigenvalues EBANDS = -662.72102201
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1324.06628742 eV
energy without entropy = 1324.09576504 energy(sigma->0) = 1324.07611329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 2296
total energy-change (2. order) : 0.3058536E+00 (-0.2863920E+00)
number of electron 136.0000011 magnetization 3.4156239
augmentation part -7.9294725 magnetization 0.1528777
Broyden mixing:
rms(total) = 0.20079E+02 rms(broyden)= 0.20079E+02
rms(prec ) = 0.20101E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5166
1.7145 1.2755 1.2755 1.0935 1.0935 0.8416 0.8416 1.1321 1.1321 0.7567
0.7567 0.3487 0.6724 0.6724 0.4057 0.4057 0.2130 0.2130 0.4734 0.4734
0.5591 0.4559 0.4559 0.0950 0.2844 0.2844 0.4559 0.4559 0.0468 0.1723
0.1723 0.0134 0.4168 0.4168 0.2519 0.2519 0.1716 0.1716 0.3174 0.3174
0.2906 0.2906 0.2860 0.3033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 158.54999779
-Hartree energ DENC = -2316.37527461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -189.90039463
PAW double counting = 3573449.40778849 -3572895.09739516
entropy T*S EENTRO = -0.02504267
eigenvalues EBANDS = -662.27532588
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1324.37214102 eV
energy without entropy = 1324.39718369 energy(sigma->0) = 1324.38048858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) : 0.3094403E+02 (-0.3085173E+01)
number of electron 136.0000012 magnetization 4.9990421
augmentation part -7.9191834 magnetization 2.8552184
Broyden mixing:
rms(total) = 0.19504E+02 rms(broyden)= 0.19504E+02
rms(prec ) = 0.19539E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4973
1.3821 1.3821 1.4691 1.4691 1.1990 0.6182 0.6182 0.6473 0.6473 0.3539
0.6500 0.6500 0.6012 0.6012 0.1530 0.1530 0.2126 0.2126 0.3251 0.3251
0.5712 0.5712 0.1049 0.4884 0.4884 0.0152 0.1769 0.1769 0.3597 0.3597
0.3771 0.3771 0.2197 0.2197 0.1318 0.3798 0.3798 0.2395 0.2930 0.2930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 158.54999779
-Hartree energ DENC = -2315.16034299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -192.11275770
PAW double counting = 3544308.31301332 -3543721.61079186
entropy T*S EENTRO = -0.01996344
eigenvalues EBANDS = -662.73077649
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1355.31616633 eV
energy without entropy = 1355.33612977 energy(sigma->0) = 1355.32282081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 61) ---------------------------------------
eigenvalue-minimisations : 1496
total energy-change (2. order) :-0.1823312E+01 (-0.6154797E+01)
number of electron 136.0000012 magnetization 5.3260204
augmentation part -7.8861948 magnetization 1.9735717
Broyden mixing:
rms(total) = 0.24477E+02 rms(broyden)= 0.24477E+02
rms(prec ) = 0.24499E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4950
1.4894 1.4894 1.3799 1.3347 1.3347 0.5797 0.5797 0.7099 0.7099 0.3603
0.6173 0.6173 0.2015 0.2015 0.1675 0.1675 0.1053 0.3077 0.3077 0.6058
0.6058 0.5115 0.5115 0.5315 0.5315 0.3845 0.3845 0.0131 0.1809 0.1809
0.3930 0.3930 0.3708 0.3708 0.3919 0.1256 0.1256 0.2391 0.2391 0.2726
0.2726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 158.54999779
-Hartree energ DENC = -2317.65871870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -164.03780388
PAW double counting = 3284512.61158777 -3283958.89783271
entropy T*S EENTRO = -0.02162108
eigenvalues EBANDS = -657.14054271
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1353.49285417 eV
energy without entropy = 1353.51447526 energy(sigma->0) = 1353.50006120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 62) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) : 0.1640244E+02 (-0.1704585E+01)
number of electron 136.0000013 magnetization 5.4209078
augmentation part -7.8840941 magnetization 1.5431969
Broyden mixing:
rms(total) = 0.28768E+02 rms(broyden)= 0.28768E+02
rms(prec ) = 0.28782E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4912
1.4927 1.4927 1.3985 1.3985 1.2003 0.7553 0.7553 0.4980 0.3442 0.3442
0.6264 0.6264 0.6245 0.6245 0.4445 0.4445 0.3073 0.3073 0.1850 0.1850
0.5872 0.5872 0.1053 0.2143 0.2143 0.4753 0.4753 0.0147 0.4003 0.4003
0.3073 0.3073 0.2201 0.2201 0.3697 0.3697 0.1466 0.1466 0.2898 0.2898
0.2843 0.1499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 158.54999779
-Hartree energ DENC = -2326.46109926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -149.65910531
PAW double counting = 3571576.09877090 -3571022.61861475
entropy T*S EENTRO = -0.02106384
eigenvalues EBANDS = -646.08137653
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1369.89529671 eV
energy without entropy = 1369.91636055 energy(sigma->0) = 1369.90231799
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 63) ---------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.1435646E+01 (-0.8683147E+00)
number of electron 136.0000012 magnetization 5.4282767
augmentation part -7.9999320 magnetization 1.6671989
Broyden mixing:
rms(total) = 0.29784E+02 rms(broyden)= 0.29784E+02
rms(prec ) = 0.29798E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4804
1.4879 1.4879 1.3965 1.3965 1.1991 0.7685 0.7685 0.5224 0.3193 0.3193
0.6281 0.6281 0.3475 0.3475 0.6279 0.6279 0.4354 0.4354 0.1688 0.1688
0.5852 0.5852 0.1063 0.4787 0.4787 0.2185 0.2185 0.3988 0.3988 0.3048
0.3048 0.2122 0.2122 0.3834 0.3543 0.2973 0.2973 0.2908 0.1402 0.1402
0.1258 0.0279 0.0169
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 158.54999779
-Hartree energ DENC = -2326.97897543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -145.40433920
PAW double counting = 3654029.37591665 -3653478.72770655
entropy T*S EENTRO = -0.02200897
eigenvalues EBANDS = -645.54972958
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1371.33094241 eV
energy without entropy = 1371.35295138 energy(sigma->0) = 1371.33827873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 64) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.5752237E+01 (-0.1011732E+01)
number of electron 136.0000012 magnetization 5.4125327
augmentation part -7.9200913 magnetization 1.2849595
Broyden mixing:
rms(total) = 0.29853E+02 rms(broyden)= 0.29853E+02
rms(prec ) = 0.29866E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4837
1.4901 1.4901 1.3893 1.3893 1.2078 0.8121 0.8121 0.4199 0.4199 0.5443
0.5443 0.6522 0.6522 0.2530 0.2530 0.6237 0.6237 0.3987 0.3987 0.5990
0.5990 0.1045 0.2368 0.2368 0.4842 0.4842 0.1429 0.1429 0.4035 0.4035
0.3263 0.3263 0.0131 0.0158 0.0658 0.1468 0.1468 0.2176 0.2176 0.3158
0.3158 0.3633 0.3461 0.2560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 158.54999779
-Hartree energ DENC = -2327.35777285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -144.64637335
PAW double counting = 3668455.88862327 -3667901.20369489
entropy T*S EENTRO = -0.01854978
eigenvalues EBANDS = -644.21683872
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1377.08317917 eV
energy without entropy = 1377.10172895 energy(sigma->0) = 1377.08936243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 65) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) : 0.6055479E+02 (-0.2004747E+01)
number of electron 136.0000012 magnetization 4.2453102
augmentation part -7.9023508 magnetization 0.1476846
Broyden mixing:
rms(total) = 0.30158E+02 rms(broyden)= 0.30158E+02
rms(prec ) = 0.30171E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4599
1.4279 1.4279 0.9129 1.1996 1.0091 0.9007 0.7304 0.7304 0.6389 0.6389
0.5650 0.5650 0.2732 0.2732 0.5569 0.5569 0.3282 0.3282 0.4932 0.4932
0.4687 0.4473 0.3777 0.3777 0.0945 0.1322 0.1322 0.3071 0.3071 0.2963
0.2963 0.1907 0.1907 0.0002 0.1114 0.1114 0.1681 0.1681 0.1075 0.0626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 158.54999779
-Hartree energ DENC = -2327.33375154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -143.74041102
PAW double counting = 3686373.91477321 -3685761.14714643
entropy T*S EENTRO = -0.01289864
eigenvalues EBANDS = -642.68037806
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1437.63797300 eV
energy without entropy = 1437.65087164 energy(sigma->0) = 1437.64227255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 66) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.1206061E+03 (-0.5367319E+01)
number of electron 136.0000009 magnetization 3.8697750
augmentation part -8.0563844 magnetization 0.1047076
Broyden mixing:
rms(total) = 0.19528E+02 rms(broyden)= 0.19528E+02
rms(prec ) = 0.19567E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4650
1.4933 1.4933 0.8483 1.1898 1.0961 0.9089 0.7482 0.7482 0.6243 0.6243
0.5964 0.5964 0.2667 0.2667 0.5616 0.5616 0.5923 0.5182 0.2576 0.2576
0.0894 0.2005 0.2005 0.4351 0.4351 0.3842 0.3842 0.3262 0.3262 0.2233
0.2233 0.2597 0.2597 0.0115 0.1269 0.1269 0.1791 0.1791 0.0596 0.1089
0.2755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 158.54999779
-Hartree energ DENC = -2315.45952340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -197.91194631
PAW double counting = 3013303.12936936 -3012748.02630603
entropy T*S EENTRO = -0.00605107
eigenvalues EBANDS = -663.33143800
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1317.03189002 eV
energy without entropy = 1317.03794109 energy(sigma->0) = 1317.03390705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 67) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.5449455E+01 (-0.2620342E+01)
number of electron 136.0000009 magnetization 3.6161024
augmentation part -8.0646813 magnetization 1.2330273
Broyden mixing:
rms(total) = 0.16972E+02 rms(broyden)= 0.16972E+02
rms(prec ) = 0.16998E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4765
1.5069 1.5069 1.3098 1.3098 0.6666 0.6200 0.6200 0.6686 0.6686 0.8600
0.7575 0.7575 0.3505 0.3505 0.2798 0.2798 0.6597 0.4370 0.4370 0.5085
0.5085 0.4762 0.4433 0.4433 0.3181 0.3181 0.3651 0.3651 0.0926 0.1685
0.1685 0.2773 0.2773 0.0115 0.1259 0.1259 0.1807 0.1807 0.0602 0.1093
0.2212 0.2212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 158.54999779
-Hartree energ DENC = -2311.52213637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -202.98982424
PAW double counting = 2439010.25104739 -2438455.03644739
entropy T*S EENTRO = 0.00341426
eigenvalues EBANDS = -667.76140406
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1311.58243508 eV
energy without entropy = 1311.57902083 energy(sigma->0) = 1311.58129700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 68) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) : 0.1409929E+02 (-0.3727781E+01)
number of electron 136.0000012 magnetization 3.1118056
augmentation part -7.9555532 magnetization 3.0982895
Broyden mixing:
rms(total) = 0.20336E+02 rms(broyden)= 0.20336E+02
rms(prec ) = 0.20373E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4960
2.1441 1.5753 1.5753 1.2189 0.6667 0.5909 0.5909 0.6004 0.6004 0.8679
0.8171 0.8171 0.6332 0.6332 0.2819 0.2819 0.5098 0.5098 0.6092 0.1767
0.1767 0.4887 0.4887 0.0928 0.2500 0.2500 0.4150 0.4150 0.3687 0.3687
0.3530 0.2637 0.2637 0.2741 0.2741 0.1994 0.1994 0.1276 0.1276 0.0021
0.1123 0.0583 0.0583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 158.54999779
-Hartree energ DENC = -2309.70104624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -189.24999751
PAW double counting = 1848915.24206954 -1848360.07326277
entropy T*S EENTRO = 0.01736866
eigenvalues EBANDS = -669.19119042
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1325.68172676 eV
energy without entropy = 1325.66435809 energy(sigma->0) = 1325.67593720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 69) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) :-0.6403950E+01 (-0.2540811E+01)
number of electron 136.0000012 magnetization 3.0166801
augmentation part -7.9267959 magnetization 3.6327880
Broyden mixing:
rms(total) = 0.23729E+02 rms(broyden)= 0.23729E+02
rms(prec ) = 0.23765E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4931
1.9767 1.5645 1.5645 1.2293 0.6585 0.9267 0.8685 0.8685 0.7559 0.7559
0.5705 0.5705 0.5648 0.5648 0.2821 0.2821 0.6008 0.4753 0.4753 0.4850
0.4850 0.4722 0.4722 0.1004 0.1658 0.1658 0.2022 0.2022 0.2942 0.2942
0.3437 0.3437 0.3298 0.3298 0.2439 0.2439 0.0016 0.1145 0.1145 0.1982
0.1982 0.1098 0.0582 0.1713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 158.54999779
-Hartree energ DENC = -2313.32030452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -192.57663027
PAW double counting = 1479322.28256458 -1478767.18273958
entropy T*S EENTRO = 0.00941509
eigenvalues EBANDS = -668.57231384
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1319.27777695 eV
energy without entropy = 1319.26836186 energy(sigma->0) = 1319.27463859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 70) ---------------------------------------
eigenvalue-minimisations : 2192
total energy-change (2. order) :-0.5029672E+01 (-0.4539954E+00)
number of electron 136.0000013 magnetization 2.1605394
augmentation part -7.9261477 magnetization 2.9542783
Broyden mixing:
rms(total) = 0.22736E+02 rms(broyden)= 0.22736E+02
rms(prec ) = 0.22771E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4859
2.3743 1.3331 1.3331 1.1983 1.1983 0.6759 0.6759 0.6053 0.6053 0.6870
0.6870 0.6482 0.4178 0.4178 0.3528 0.3528 0.3014 0.5320 0.5129 0.4079
0.4079 0.4455 0.2861 0.2861 0.1271 0.1271 0.3345 0.3345 0.1917 0.1917
0.2503 0.2503 0.2533 0.0283 0.0283 0.1503 0.1503 0.1431 0.0525 0.0787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 158.54999779
-Hartree energ DENC = -2312.09037113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -197.31208750
PAW double counting = 1531217.53282306 -1530662.43274097
entropy T*S EENTRO = 0.03670063
eigenvalues EBANDS = -670.12400473
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1314.24810486 eV
energy without entropy = 1314.21140423 energy(sigma->0) = 1314.23587131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 71) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.2051047E+02 (-0.8449950E+01)
number of electron 136.0000012 magnetization 1.9732050
augmentation part -7.8781048 magnetization 3.1754277
Broyden mixing:
rms(total) = 0.29733E+02 rms(broyden)= 0.29733E+02
rms(prec ) = 0.29855E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4793
2.4003 1.3467 1.3467 1.1754 1.1754 0.5175 0.6755 0.6755 0.6047 0.6047
0.6873 0.6873 0.6490 0.4148 0.4148 0.2745 0.2745 0.5306 0.5221 0.4025
0.4025 0.4378 0.2864 0.2864 0.1259 0.1259 0.3276 0.3276 0.1938 0.1938
0.2551 0.2551 0.2711 0.0825 0.0825 0.0140 0.1527 0.1527 0.1486 0.0935
0.0570
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 158.54999779
-Hartree energ DENC = -2324.29997471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -204.82374113
PAW double counting = 1057051.27346550 -1056496.88123136
entropy T*S EENTRO = 0.03329880
eigenvalues EBANDS = -670.20196870
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1293.73763389 eV
energy without entropy = 1293.70433509 energy(sigma->0) = 1293.72653429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 72) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.2467611E+01 (-0.3983032E+01)
number of electron 136.0000012 magnetization 1.9180247
augmentation part -7.9110343 magnetization 3.8160560
Broyden mixing:
rms(total) = 0.34872E+02 rms(broyden)= 0.34872E+02
rms(prec ) = 0.34933E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4859
2.5066 1.3511 1.3511 1.1953 1.1953 0.6880 0.7044 0.7044 0.7059 0.7059
0.5964 0.5964 0.6100 0.3997 0.3997 0.5417 0.5417 0.4261 0.4261 0.3481
0.3481 0.2327 0.2327 0.4318 0.1183 0.1183 0.3124 0.3042 0.3042 0.2691
0.2691 0.1911 0.1911 0.1337 0.1337 0.1757 0.1757 0.0141 0.1495 0.1495
0.0991 0.0579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 158.54999779
-Hartree energ DENC = -2318.67552842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -212.74650474
PAW double counting = 1078179.68083927 -1077624.86653056
entropy T*S EENTRO = 0.00734723
eigenvalues EBANDS = -670.76738489
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1291.27002338 eV
energy without entropy = 1291.26267615 energy(sigma->0) = 1291.26757430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 73) ---------------------------------------
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| |
| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| Error EDDDAV: Call to ZHEGV failed. Returncode = 7 1 8 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
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