vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.02 08:08:59
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 0.943 0.123 0.073- 13 2.23 18 2.54
2 0.082 0.335 0.785-
3 0.537 0.515 0.469- 26 1.09
4 0.965 0.568 0.449- 28 1.76 16 1.99 33 2.03 19 2.18
5 0.165 0.421 0.426- 30 2.34 26 2.41 11 2.61
6 0.369 0.703 0.514-
7 0.420 0.996 0.396- 22 1.95
8 0.898 0.335 0.476-
9 0.495 0.136 0.855- 17 0.55 31 1.21 27 2.34
10 0.271 0.830 0.235-
11 0.218 0.490 0.224- 16 2.28 5 2.61
12 0.639 0.292 0.037-
13 0.040 0.052 0.219- 18 2.14 1 2.23 22 2.33
14 0.735 0.454 0.763-
15 0.594 0.881 0.527-
16 0.209 0.565 0.385- 4 1.99 11 2.28 26 2.36
17 0.521 0.162 0.861- 9 0.55 31 0.81 27 2.62
18 0.209 0.046 0.062- 27 1.43 13 2.14 1 2.54
19 0.804 0.592 0.290- 33 0.97 4 2.18
20 0.741 0.744 0.778-
21 0.477 0.385 0.650-
22 0.242 0.969 0.277- 7 1.95 13 2.33
23 0.101 0.827 0.604- 25 2.56
24 0.425 0.734 0.014-
25 0.948 0.718 0.534- 23 2.56
26 0.431 0.485 0.429- 3 1.09 16 2.36 5 2.41 30 2.56
27 0.298 0.103 0.009- 18 1.43 9 2.34 17 2.62
28 0.007 0.568 0.610- 4 1.76 30 2.31
29 0.419 0.112 0.570-
30 0.212 0.482 0.608- 28 2.31 5 2.34 26 2.56
31 0.584 0.174 0.916- 17 0.81 9 1.21
32 0.794 0.159 0.524- 34 1.18
33 0.738 0.569 0.353- 19 0.97 4 2.03
34 0.722 0.142 0.433- 32 1.18
35 0.872 0.238 0.374-
-----------------------------------------------------------------------------
| |
| 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)
0.942799090 0.122722040 0.073399010
0.082273350 0.335335090 0.784977220
0.537046860 0.514917470 0.469084410
0.965269560 0.567558700 0.449378830
0.164643480 0.420676690 0.426068170
0.368597020 0.703021280 0.514429470
0.419569160 0.996048480 0.395551770
0.897679680 0.334865690 0.475912340
0.495390290 0.136057890 0.854956420
0.270726700 0.830128920 0.234961850
0.218325480 0.489906620 0.224050580
0.638941450 0.291960750 0.037324220
0.039660490 0.052082380 0.218898090
0.734513260 0.454422320 0.763181610
0.594299940 0.880913330 0.527480780
0.208553840 0.564602390 0.384985350
0.521144290 0.161960510 0.860674290
0.209491010 0.046350980 0.062220710
0.804463360 0.591921570 0.289683840
0.741263570 0.743959060 0.778015110
0.476524480 0.384525730 0.650459910
0.241538740 0.969437220 0.276534310
0.100763520 0.827275500 0.603585820
0.424605920 0.733998870 0.014422450
0.947522400 0.718331980 0.533795530
0.431140820 0.485316150 0.429206750
0.297581680 0.103209380 0.008709830
0.006708840 0.567813900 0.609518920
0.418605820 0.111577090 0.569886900
0.212167530 0.482174300 0.608077940
0.584370370 0.174193130 0.915851150
0.794357840 0.158852370 0.524257460
0.738337680 0.568503970 0.352682070
0.721702820 0.142233300 0.432895810
0.872451620 0.238350440 0.373976510
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)
0.94279909 0.12272204 0.07339901
0.08227335 0.33533509 0.78497722
0.53704686 0.51491747 0.46908441
0.96526956 0.56755870 0.44937883
0.16464348 0.42067669 0.42606817
0.36859702 0.70302128 0.51442947
0.41956916 0.99604848 0.39555177
0.89767968 0.33486569 0.47591234
0.49539029 0.13605789 0.85495642
0.27072670 0.83012892 0.23496185
0.21832548 0.48990662 0.22405058
0.63894145 0.29196075 0.03732422
0.03966049 0.05208238 0.21889809
0.73451326 0.45442232 0.76318161
0.59429994 0.88091333 0.52748078
0.20855384 0.56460239 0.38498535
0.52114429 0.16196051 0.86067429
0.20949101 0.04635098 0.06222071
0.80446336 0.59192157 0.28968384
0.74126357 0.74395906 0.77801511
0.47652448 0.38452573 0.65045991
0.24153874 0.96943722 0.27653431
0.10076352 0.82727550 0.60358582
0.42460592 0.73399887 0.01442245
0.94752240 0.71833198 0.53379553
0.43114082 0.48531615 0.42920675
0.29758168 0.10320938 0.00870983
0.00670884 0.56781390 0.60951892
0.41860582 0.11157709 0.56988690
0.21216753 0.48217430 0.60807794
0.58437037 0.17419313 0.91585115
0.79435784 0.15885237 0.52425746
0.73833768 0.56850397 0.35268207
0.72170282 0.14223330 0.43289581
0.87245162 0.23835044 0.37397651
position of ions in cartesian coordinates (Angst):
7.22476371 2.41309574 0.79544416
0.63046891 6.59372741 8.50700223
4.11544379 10.12487370 5.08358971
7.39695717 11.15996347 4.87003522
1.26167945 8.27180782 4.61741154
2.82459582 13.82357773 5.57500592
3.21520043 19.58540087 4.28669737
6.87900916 6.58449755 5.15758577
3.79622533 2.67531990 9.26538501
2.07460577 16.32290797 2.54634266
1.67304999 9.63308286 2.42809439
4.89627223 5.74085342 0.40449228
0.30392230 1.02410105 2.37225551
5.62864856 8.93535152 8.27079753
4.55417987 17.32148690 5.71644636
1.59816893 11.10183325 4.17218633
3.99358081 3.18464570 9.32735106
1.60535056 0.91140395 0.67430201
6.16468317 11.63901302 3.13937909
5.68037686 14.62854139 8.43155203
3.65165474 7.56096788 7.04920316
1.85093552 19.06214100 2.99687422
0.77216093 16.26680088 6.54121646
3.25379763 14.43269318 0.15629984
7.26095890 14.12463356 5.78488095
3.30387522 9.54281999 4.65142514
2.28039817 2.02941636 0.09439069
0.05141051 11.16498150 6.60551501
3.20781826 2.19395148 6.17601251
1.62586100 9.48104148 6.58989874
4.47808858 3.42517693 9.92531703
6.08724356 3.12353004 5.68151440
5.65795548 11.17855041 3.82210729
5.53048088 2.79674760 4.69140445
6.68568401 4.68670854 4.05288067
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 29735
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 29568
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 29692
k-point 4 : 0.5000 0.0000 0.5000 plane waves: 29632
maximum and minimum number of plane-waves per node : 29735 29568
maximum number of plane-waves: 29735
maximum index in each direction:
IXMAX= 12 IYMAX= 32 IZMAX= 17
IXMIN= -12 IYMIN= -32 IZMIN= -18
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 140 to avoid them
WARNING: aliasing errors must be expected set NGZ to 72 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 186672. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3167. kBytes
fftplans : 15017. kBytes
grid : 53760. kBytes
one-center: 215. kBytes
wavefun : 84513. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 65 NGZ = 35
(NGX = 80 NGY =192 NGZ =108)
gives a total of 56875 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 136.0000000 magnetization 0.1070000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1354
Maximum index for augmentation-charges 1050 (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) : 0.1073851E+04 (-0.3858984E+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 = -351.61950306
-Hartree energ DENC = -2425.04244208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -290.59107283
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.00785401
eigenvalues EBANDS = -200.14435010
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1073.85116822 eV
energy without entropy = 1073.85902223 energy(sigma->0) = 1073.85378623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.6814985E+03 (-0.6515790E+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 = -351.61950306
-Hartree energ DENC = -2425.04244208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -290.59107283
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.00996259
eigenvalues EBANDS = -881.66068791
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 392.35264702 eV
energy without entropy = 392.34268442 energy(sigma->0) = 392.34932615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2560
total energy-change (2. order) :-0.1712309E+03 (-0.1682153E+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 = -351.61950306
-Hartree energ DENC = -2425.04244208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -290.59107283
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.00531564
eigenvalues EBANDS = -1052.87626875
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 221.12178794 eV
energy without entropy = 221.12710358 energy(sigma->0) = 221.12355982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.1328399E+02 (-0.1307133E+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 = -351.61950306
-Hartree energ DENC = -2425.04244208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -290.59107283
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.01835025
eigenvalues EBANDS = -1066.14722773
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 207.83779435 eV
energy without entropy = 207.85614460 energy(sigma->0) = 207.84391110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2272
total energy-change (2. order) :-0.5795816E+00 (-0.5750869E+00)
number of electron 136.0000068 magnetization 0.0945677
augmentation part -8.4033116 magnetization 0.0719376
Broyden mixing:
rms(total) = 0.16401E+03 rms(broyden)= 0.16401E+03
rms(prec ) = 0.16405E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -351.61950306
-Hartree energ DENC = -2425.04244208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -290.59107283
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.01465172
eigenvalues EBANDS = -1066.73050786
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 207.25821274 eV
energy without entropy = 207.27286447 energy(sigma->0) = 207.26309665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2232
total energy-change (2. order) : 0.5795114E+02 (-0.6996678E+02)
number of electron 136.0000054 magnetization 0.0632903
augmentation part -7.3110554 magnetization 0.2195100
Broyden mixing:
rms(total) = 0.27513E+02 rms(broyden)= 0.27513E+02
rms(prec ) = 0.27858E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8655
0.8655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -351.61950306
-Hartree energ DENC = -2712.26191925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -280.63861066
PAW double counting = 2529100.52728530 -2528545.61910421
entropy T*S EENTRO = 0.00399584
eigenvalues EBANDS = -725.27057841
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 265.20935324 eV
energy without entropy = 265.20535740 energy(sigma->0) = 265.20802130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2344
total energy-change (2. order) :-0.2797449E+02 (-0.5697202E+02)
number of electron 136.0000042 magnetization 0.0634344
augmentation part -7.6271797 magnetization -0.0396322
Broyden mixing:
rms(total) = 0.30787E+02 rms(broyden)= 0.30787E+02
rms(prec ) = 0.31260E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6612
0.9650 0.3574
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -351.61950306
-Hartree energ DENC = -2625.62046860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -280.32068097
PAW double counting = 1788625.73820574 -1788071.09000384
entropy T*S EENTRO = -0.03425777
eigenvalues EBANDS = -839.90621286
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 237.23486632 eV
energy without entropy = 237.26912410 energy(sigma->0) = 237.24628558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2216
total energy-change (2. order) : 0.6654082E+02 (-0.1890019E+02)
number of electron 136.0000049 magnetization 0.0634835
augmentation part -7.7547194 magnetization 0.0207826
Broyden mixing:
rms(total) = 0.31477E+02 rms(broyden)= 0.31477E+02
rms(prec ) = 0.31522E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4470
0.9543 0.3542 0.0324
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -351.61950306
-Hartree energ DENC = -2636.45030869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -279.23411197
PAW double counting = 1998992.72281201 -1998438.41111326
entropy T*S EENTRO = 0.00101333
eigenvalues EBANDS = -763.32089452
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 303.77568153 eV
energy without entropy = 303.77466820 energy(sigma->0) = 303.77534375
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.4150650E+01 (-0.3814391E+01)
number of electron 136.0000051 magnetization 0.0608555
augmentation part -7.9442107 magnetization 0.0626187
Broyden mixing:
rms(total) = 0.29587E+02 rms(broyden)= 0.29587E+02
rms(prec ) = 0.29630E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4114
0.9851 0.4930 0.1397 0.0277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -351.61950306
-Hartree energ DENC = -2636.13583243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -279.24085062
PAW double counting = 1995130.45452823 -1994576.13592702
entropy T*S EENTRO = 0.00642635
eigenvalues EBANDS = -767.79159767
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 299.62503148 eV
energy without entropy = 299.61860513 energy(sigma->0) = 299.62288936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2280
total energy-change (2. order) : 0.1379799E+01 (-0.1311257E+01)
number of electron 136.0000051 magnetization 0.0605121
augmentation part -7.9291753 magnetization 0.0698313
Broyden mixing:
rms(total) = 0.31418E+02 rms(broyden)= 0.31418E+02
rms(prec ) = 0.31438E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3445
0.9854 0.4942 0.1076 0.1076 0.0277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -351.61950306
-Hartree energ DENC = -2636.58120713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -279.13042771
PAW double counting = 1934964.91874890 -1934410.66761871
entropy T*S EENTRO = -0.04715393
eigenvalues EBANDS = -765.95579574
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 301.00483031 eV
energy without entropy = 301.05198424 energy(sigma->0) = 301.02054829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.3052679E+00 (-0.1286660E+00)
number of electron 136.0000052 magnetization 0.0789218
augmentation part -7.9334929 magnetization 0.0955312
Broyden mixing:
rms(total) = 0.31466E+02 rms(broyden)= 0.31466E+02
rms(prec ) = 0.31486E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5051
0.9417 0.6403 0.6403 0.5444 0.2359 0.0277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -351.61950306
-Hartree energ DENC = -2636.01024074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -279.14206911
PAW double counting = 1923094.40654915 -1922540.15386263
entropy T*S EENTRO = -0.03785864
eigenvalues EBANDS = -766.83124021
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 300.69956244 eV
energy without entropy = 300.73742109 energy(sigma->0) = 300.71218199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.4146138E+01 (-0.5915303E+00)
number of electron 136.0000053 magnetization 0.1427522
augmentation part -7.9830976 magnetization 0.0650328
Broyden mixing:
rms(total) = 0.29432E+02 rms(broyden)= 0.29432E+02
rms(prec ) = 0.29472E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6389
1.1922 1.1922 0.8990 0.4567 0.3522 0.3522 0.0277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -351.61950306
-Hartree energ DENC = -2624.04632867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -279.41771613
PAW double counting = 2057027.57337603 -2056473.06685645
entropy T*S EENTRO = -0.01810233
eigenvalues EBANDS = -782.93923251
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 296.55342458 eV
energy without entropy = 296.57152691 energy(sigma->0) = 296.55945869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.7004888E+00 (-0.3151702E+01)
number of electron 136.0000052 magnetization 0.2910853
augmentation part -7.9245931 magnetization 0.3665275
Broyden mixing:
rms(total) = 0.25233E+02 rms(broyden)= 0.25233E+02
rms(prec ) = 0.25290E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8401
1.8029 1.8029 0.8756 0.8756 0.5245 0.5245 0.2868 0.0277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -351.61950306
-Hartree energ DENC = -2644.88816498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -278.92434390
PAW double counting = 2577810.04096158 -2577255.38842742
entropy T*S EENTRO = 0.01849217
eigenvalues EBANDS = -762.07288865
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 297.25391342 eV
energy without entropy = 297.23542125 energy(sigma->0) = 297.24774936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2288
total energy-change (2. order) :-0.6275196E+02 (-0.2532734E+02)
number of electron 136.0000054 magnetization 0.3624652
augmentation part -8.0017730 magnetization -0.1671687
Broyden mixing:
rms(total) = 0.63484E+02 rms(broyden)= 0.63484E+02
rms(prec ) = 0.63663E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7605
1.4579 1.4579 1.0953 1.0953 0.5072 0.5072 0.4040 0.2923 0.0277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -351.61950306
-Hartree energ DENC = -2674.37186009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -272.63822894
PAW double counting = 5041270.40874378 -5040715.52125663
entropy T*S EENTRO = -0.01296320
eigenvalues EBANDS = -801.83077038
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 234.50194917 eV
energy without entropy = 234.51491238 energy(sigma->0) = 234.50627024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.2322614E+02 (-0.1504312E+02)
number of electron 136.0000057 magnetization 0.2938661
augmentation part -7.9106574 magnetization 0.2094365
Broyden mixing:
rms(total) = 0.84432E+02 rms(broyden)= 0.84432E+02
rms(prec ) = 0.84598E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7090
1.1468 1.1468 1.2028 1.2028 0.6004 0.6004 0.4365 0.4365 0.2890 0.0277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -351.61950306
-Hartree energ DENC = -2715.38420123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -269.75239904
PAW double counting = 6001555.53905155 -6001001.13411384
entropy T*S EENTRO = -0.00742259
eigenvalues EBANDS = -786.45339233
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 211.27580715 eV
energy without entropy = 211.28322974 energy(sigma->0) = 211.27828135
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.4233350E+02 (-0.5109483E+01)
number of electron 136.0000057 magnetization 0.2760486
augmentation part -8.0036465 magnetization -0.2811135
Broyden mixing:
rms(total) = 0.72776E+02 rms(broyden)= 0.72776E+02
rms(prec ) = 0.72888E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6743
1.0941 1.0941 1.2367 1.2367 0.6502 0.6502 0.4655 0.4655 0.0277 0.2883
0.2086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -351.61950306
-Hartree energ DENC = -2690.98538722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -272.67088048
PAW double counting = 4936674.49561406 -4936120.40083404
entropy T*S EENTRO = 0.01345701
eigenvalues EBANDS = -765.31094232
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 253.60931164 eV
energy without entropy = 253.59585463 energy(sigma->0) = 253.60482597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.1916721E+02 (-0.1415757E+01)
number of electron 136.0000056 magnetization 0.2811404
augmentation part -7.9930891 magnetization -0.1431905
Broyden mixing:
rms(total) = 0.60687E+02 rms(broyden)= 0.60687E+02
rms(prec ) = 0.60787E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6518
1.3076 1.3076 1.0100 1.0100 0.6565 0.6565 0.4319 0.4319 0.3467 0.3467
0.2884 0.0277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -351.61950306
-Hartree energ DENC = -2684.70982510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -273.98760493
PAW double counting = 4263116.01764367 -4262562.16675705
entropy T*S EENTRO = 0.02836882
eigenvalues EBANDS = -750.87358952
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 272.77652053 eV
energy without entropy = 272.74815170 energy(sigma->0) = 272.76706425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2336
total energy-change (2. order) : 0.1953900E+01 (-0.3329639E+00)
number of electron 136.0000055 magnetization 0.2829177
augmentation part -8.0200015 magnetization -0.1933854
Broyden mixing:
rms(total) = 0.58944E+02 rms(broyden)= 0.58944E+02
rms(prec ) = 0.59038E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6120
1.3115 1.3115 0.9956 0.9956 0.6587 0.6587 0.4395 0.4395 0.3590 0.3590
0.2882 0.0277 0.1113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -351.61950306
-Hartree energ DENC = -2683.29265048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -273.92779838
PAW double counting = 4233319.61653546 -4232765.84935124
entropy T*S EENTRO = 0.01757247
eigenvalues EBANDS = -750.30217167
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 274.73042080 eV
energy without entropy = 274.71284833 energy(sigma->0) = 274.72456331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) : 0.1244897E+01 (-0.2697079E-01)
number of electron 136.0000055 magnetization 0.2995658
augmentation part -8.0170643 magnetization -0.1862120
Broyden mixing:
rms(total) = 0.57748E+02 rms(broyden)= 0.57748E+02
rms(prec ) = 0.57842E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6872
1.1079 1.1079 1.3456 1.3456 0.7212 0.7212 0.6965 0.6965 0.0277 0.4041
0.4041 0.3768 0.3768 0.2892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -351.61950306
-Hartree energ DENC = -2682.65085316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -273.99077393
PAW double counting = 4180505.88620384 -4179952.15301632
entropy T*S EENTRO = 0.01909075
eigenvalues EBANDS = -749.60361810
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 275.97531772 eV
energy without entropy = 275.95622697 energy(sigma->0) = 275.96895414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) : 0.1598197E+02 (-0.8823819E+00)
number of electron 136.0000056 magnetization 0.3086416
augmentation part -7.9445209 magnetization -0.4257295
Broyden mixing:
rms(total) = 0.47039E+02 rms(broyden)= 0.47039E+02
rms(prec ) = 0.47111E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6775
1.1585 1.1585 1.3415 1.3415 0.8275 0.8275 0.6763 0.6763 0.0277 0.3804
0.3804 0.4345 0.3990 0.2871 0.2456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -351.61950306
-Hartree energ DENC = -2677.70891015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.70902735
PAW double counting = 3596710.12483368 -3596156.86999737
entropy T*S EENTRO = 0.01778418
eigenvalues EBANDS = -737.36567634
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 291.95729130 eV
energy without entropy = 291.93950711 energy(sigma->0) = 291.95136323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) : 0.3967264E+01 (-0.6513262E+00)
number of electron 136.0000056 magnetization 0.3089277
augmentation part -7.9387872 magnetization -0.2367765
Broyden mixing:
rms(total) = 0.41171E+02 rms(broyden)= 0.41171E+02
rms(prec ) = 0.41226E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6414
1.1641 1.1641 1.3508 1.3508 0.8148 0.8148 0.6743 0.6743 0.0277 0.3902
0.3902 0.4223 0.4164 0.2865 0.2604 0.0605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -351.61950306
-Hartree energ DENC = -2673.46468563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.07623226
PAW double counting = 3407980.08067485 -3407426.83362288
entropy T*S EENTRO = 0.02670591
eigenvalues EBANDS = -737.27656969
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 295.92455493 eV
energy without entropy = 295.89784902 energy(sigma->0) = 295.91565296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2616
total energy-change (2. order) : 0.2599414E+01 (-0.2440111E+00)
number of electron 136.0000055 magnetization 0.3129816
augmentation part -7.9166848 magnetization -0.1174791
Broyden mixing:
rms(total) = 0.37482E+02 rms(broyden)= 0.37482E+02
rms(prec ) = 0.37525E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6493
1.2076 1.2076 1.4390 1.4390 0.7400 0.7400 0.6892 0.6892 0.3868 0.0277
0.4597 0.3907 0.3907 0.3801 0.2871 0.2822 0.2822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -351.61950306
-Hartree energ DENC = -2671.25498353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.17131239
PAW double counting = 3283922.04646188 -3283368.89087807
entropy T*S EENTRO = 0.00112545
eigenvalues EBANDS = -736.67472916
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 298.52396882 eV
energy without entropy = 298.52284337 energy(sigma->0) = 298.52359367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.3350452E+00 (-0.6470392E-01)
number of electron 136.0000055 magnetization 0.3018102
augmentation part -7.9072999 magnetization -0.2085051
Broyden mixing:
rms(total) = 0.36377E+02 rms(broyden)= 0.36377E+02
rms(prec ) = 0.36423E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6984
1.2941 1.2941 1.5554 1.5554 1.0435 0.6701 0.6701 0.6544 0.6544 0.5092
0.5092 0.0277 0.4016 0.4016 0.4296 0.3413 0.2875 0.2722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -351.61950306
-Hartree energ DENC = -2675.05901460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.98641224
PAW double counting = 3219906.77275628 -3219353.72252049
entropy T*S EENTRO = 0.00357287
eigenvalues EBANDS = -732.61765243
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 298.85901402 eV
energy without entropy = 298.85544115 energy(sigma->0) = 298.85782306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2184
total energy-change (2. order) : 0.4574684E+01 (-0.1121497E+01)
number of electron 136.0000053 magnetization 0.2932479
augmentation part -7.8865419 magnetization 0.0150235
Broyden mixing:
rms(total) = 0.25516E+02 rms(broyden)= 0.25516E+02
rms(prec ) = 0.25533E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7114
1.9661 1.3418 1.3126 1.3126 1.4449 0.6047 0.6047 0.6238 0.6238 0.5524
0.5335 0.5335 0.0277 0.4056 0.4056 0.3733 0.2872 0.2872 0.2762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -351.61950306
-Hartree energ DENC = -2673.99963341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.89099901
PAW double counting = 2791616.94112708 -2791064.14974614
entropy T*S EENTRO = 0.01571521
eigenvalues EBANDS = -728.95105021
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 303.43369816 eV
energy without entropy = 303.41798295 energy(sigma->0) = 303.42845976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) :-0.7663895E+00 (-0.3361787E+00)
number of electron 136.0000053 magnetization 0.3047654
augmentation part -7.8909327 magnetization -0.1158531
Broyden mixing:
rms(total) = 0.28100E+02 rms(broyden)= 0.28100E+02
rms(prec ) = 0.28125E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6781
2.1855 1.3119 1.3119 1.3063 0.6754 0.5883 0.6471 0.6471 0.6354 0.6354
0.0277 0.5443 0.4997 0.4997 0.3992 0.3992 0.3900 0.2945 0.2945 0.2686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -351.61950306
-Hartree energ DENC = -2678.06299807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.64135623
PAW double counting = 2791570.71794016 -2791017.94568933
entropy T*S EENTRO = -0.01956135
eigenvalues EBANDS = -725.84931116
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 302.66730865 eV
energy without entropy = 302.68687001 energy(sigma->0) = 302.67382910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.9216503E-01 (-0.3545969E-01)
number of electron 136.0000053 magnetization 0.3173050
augmentation part -7.8927731 magnetization -0.0464004
Broyden mixing:
rms(total) = 0.27923E+02 rms(broyden)= 0.27923E+02
rms(prec ) = 0.27947E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6957
2.0834 1.2902 1.2902 1.0376 1.0376 1.2644 0.6721 0.6721 0.6543 0.6543
0.5594 0.5594 0.0277 0.5214 0.3662 0.3662 0.3276 0.3276 0.3347 0.2822
0.2822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -351.61950306
-Hartree energ DENC = -2677.89518007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.64812331
PAW double counting = 2823040.16776925 -2822487.41664481
entropy T*S EENTRO = -0.01630417
eigenvalues EBANDS = -725.90032784
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 302.75947369 eV
energy without entropy = 302.77577786 energy(sigma->0) = 302.76490841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.7681975E+00 (-0.1502357E+00)
number of electron 136.0000054 magnetization 0.3143513
augmentation part -7.9019700 magnetization 0.0148224
Broyden mixing:
rms(total) = 0.29804E+02 rms(broyden)= 0.29804E+02
rms(prec ) = 0.29830E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7168
2.0507 1.3250 1.3250 1.3003 1.3003 1.3073 0.6625 0.6625 0.6646 0.6646
0.6093 0.6093 0.0277 0.5318 0.3863 0.3863 0.3578 0.3578 0.3793 0.2971
0.2971 0.2667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -351.61950306
-Hartree energ DENC = -2676.17627065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.74238102
PAW double counting = 2997976.48331164 -2997423.63342713
entropy T*S EENTRO = -0.01866278
eigenvalues EBANDS = -728.38957847
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 301.99127623 eV
energy without entropy = 302.00993900 energy(sigma->0) = 301.99749715
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.8079688E+00 (-0.9678312E-01)
number of electron 136.0000054 magnetization 0.3065694
augmentation part -7.8956292 magnetization 0.2192076
Broyden mixing:
rms(total) = 0.27798E+02 rms(broyden)= 0.27798E+02
rms(prec ) = 0.27820E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7070
2.0650 1.4350 1.4350 1.3016 1.3016 1.3219 0.6594 0.6594 0.6585 0.6585
0.5991 0.5991 0.0277 0.5133 0.3862 0.3862 0.3683 0.3683 0.3577 0.2827
0.2827 0.2969 0.2969
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -351.61950306
-Hartree energ DENC = -2673.99308293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.89634126
PAW double counting = 2971500.25459132 -2970947.37014715
entropy T*S EENTRO = -0.00770565
eigenvalues EBANDS = -729.65635392
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 302.79924505 eV
energy without entropy = 302.80695070 energy(sigma->0) = 302.80181360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.4561156E+00 (-0.7636486E-01)
number of electron 136.0000054 magnetization 0.3020301
augmentation part -7.8932119 magnetization 0.2077077
Broyden mixing:
rms(total) = 0.26916E+02 rms(broyden)= 0.26916E+02
rms(prec ) = 0.26932E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6958
2.1084 1.4636 1.4636 1.2990 1.2990 1.3113 0.6282 0.6282 0.6387 0.6387
0.5784 0.5784 0.4303 0.4303 0.0277 0.5187 0.3823 0.3823 0.3292 0.3292
0.3791 0.2948 0.2948 0.2654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -351.61950306
-Hartree energ DENC = -2672.54639071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.88546609
PAW double counting = 2974142.75328342 -2973589.85423183
entropy T*S EENTRO = 0.00501637
eigenvalues EBANDS = -730.68513511
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 303.25536068 eV
energy without entropy = 303.25034431 energy(sigma->0) = 303.25368855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.2704735E+00 (-0.1396596E-01)
number of electron 136.0000054 magnetization 0.3086251
augmentation part -7.8883484 magnetization 0.2301953
Broyden mixing:
rms(total) = 0.26325E+02 rms(broyden)= 0.26325E+02
rms(prec ) = 0.26340E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6949
2.1270 1.4995 1.4995 1.2892 1.2892 1.3157 0.5913 0.5913 0.5968 0.5968
0.6441 0.6441 0.5933 0.5933 0.0277 0.5074 0.3887 0.3887 0.3470 0.3470
0.3815 0.2942 0.2942 0.2624 0.2624
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -351.61950306
-Hartree energ DENC = -2672.38723435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.91142100
PAW double counting = 2945802.22631992 -2945249.33617996
entropy T*S EENTRO = 0.00528840
eigenvalues EBANDS = -730.53922348
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 303.52583416 eV
energy without entropy = 303.52054576 energy(sigma->0) = 303.52407136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.6272394E+00 (-0.1988359E-01)
number of electron 136.0000054 magnetization 0.2687301
augmentation part -7.8951924 magnetization 0.2916201
Broyden mixing:
rms(total) = 0.27729E+02 rms(broyden)= 0.27729E+02
rms(prec ) = 0.27746E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7234
2.1778 1.6309 1.6309 1.3051 1.3051 1.3062 0.7706 0.7706 0.6295 0.6295
0.6371 0.6371 0.6070 0.6070 0.0277 0.5316 0.4501 0.4501 0.3780 0.3780
0.3644 0.3644 0.3595 0.2960 0.2960 0.2672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -351.61950306
-Hartree energ DENC = -2672.89482460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.84447351
PAW double counting = 3007230.72501864 -3006677.80576042
entropy T*S EENTRO = 0.00042166
eigenvalues EBANDS = -730.75007165
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 302.89859474 eV
energy without entropy = 302.89817308 energy(sigma->0) = 302.89845419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.4189663E+00 (-0.1189327E+00)
number of electron 136.0000054 magnetization 0.2139535
augmentation part -7.8986804 magnetization 0.2712775
Broyden mixing:
rms(total) = 0.26529E+02 rms(broyden)= 0.26529E+02
rms(prec ) = 0.26541E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7362
1.9107 1.5501 1.5501 1.3335 1.3335 1.4322 0.8091 0.8091 0.9291 0.9291
0.7053 0.7053 0.6177 0.6177 0.0277 0.5827 0.4625 0.4625 0.3629 0.3629
0.4075 0.4075 0.3520 0.3520 0.3034 0.2938 0.2683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -351.61950306
-Hartree energ DENC = -2669.90751105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.87034067
PAW double counting = 2982545.95601141 -2981992.97587000
entropy T*S EENTRO = 0.01776428
eigenvalues EBANDS = -733.37077752
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 303.31756108 eV
energy without entropy = 303.29979680 energy(sigma->0) = 303.31163965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.6645392E+00 (-0.2197450E+00)
number of electron 136.0000054 magnetization 0.2087545
augmentation part -7.9011028 magnetization 0.6010942
Broyden mixing:
rms(total) = 0.24580E+02 rms(broyden)= 0.24580E+02
rms(prec ) = 0.24590E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7329
1.5549 1.5549 1.7276 1.7276 1.3144 1.3144 1.0859 1.0859 0.7774 0.7774
0.6838 0.6838 0.6409 0.6409 0.0277 0.4078 0.4078 0.4843 0.3748 0.3748
0.4137 0.4137 0.4069 0.4069 0.3741 0.2961 0.2961 0.2673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -351.61950306
-Hartree energ DENC = -2667.19810185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.92265803
PAW double counting = 2869323.93504622 -2868770.86941530
entropy T*S EENTRO = -0.00245859
eigenvalues EBANDS = -735.42859678
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 303.98210031 eV
energy without entropy = 303.98455890 energy(sigma->0) = 303.98291984
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.1178520E+00 (-0.2582612E-01)
number of electron 136.0000054 magnetization 0.2036451
augmentation part -7.9031215 magnetization 0.5787535
Broyden mixing:
rms(total) = 0.25004E+02 rms(broyden)= 0.25004E+02
rms(prec ) = 0.25014E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7208
1.5548 1.5548 1.7003 1.7003 1.3138 1.3138 1.1991 1.1991 0.7681 0.7681
0.6684 0.6684 0.6780 0.6780 0.0277 0.4312 0.4312 0.4769 0.4339 0.4339
0.3688 0.3688 0.3754 0.3754 0.3647 0.2934 0.2934 0.2648 0.1987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -351.61950306
-Hartree energ DENC = -2667.22025568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.98128144
PAW double counting = 2879346.88087073 -2878793.78687746
entropy T*S EENTRO = 0.00503043
eigenvalues EBANDS = -735.50152294
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 303.86424827 eV
energy without entropy = 303.85921784 energy(sigma->0) = 303.86257146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 2248
total energy-change (2. order) : 0.8344104E-01 (-0.5847084E-02)
number of electron 136.0000054 magnetization 0.1932445
augmentation part -7.9038038 magnetization 0.6508670
Broyden mixing:
rms(total) = 0.24561E+02 rms(broyden)= 0.24561E+02
rms(prec ) = 0.24571E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7085
1.5495 1.5495 1.6965 1.6965 1.3148 1.3148 1.2198 1.2198 0.7721 0.7721
0.6699 0.6699 0.6757 0.6757 0.2188 0.0277 0.4407 0.4407 0.4394 0.4394
0.3695 0.3695 0.4680 0.3657 0.3657 0.3720 0.2918 0.2918 0.2865 0.2728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -351.61950306
-Hartree energ DENC = -2666.74116326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.01402806
PAW double counting = 2850170.03472813 -2849616.93377886
entropy T*S EENTRO = 0.00775337
eigenvalues EBANDS = -735.87410665
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 303.94768930 eV
energy without entropy = 303.93993594 energy(sigma->0) = 303.94510485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) : 0.1064739E+00 (-0.1127551E-01)
number of electron 136.0000054 magnetization 0.1549444
augmentation part -7.9015308 magnetization 0.6882197
Broyden mixing:
rms(total) = 0.24467E+02 rms(broyden)= 0.24467E+02
rms(prec ) = 0.24477E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7132
1.5638 1.5638 1.6790 1.6790 1.3121 1.3121 1.1794 1.1794 0.7682 0.7682
0.5569 0.5569 0.6755 0.6755 0.6737 0.6737 0.0277 0.4322 0.4322 0.4427
0.4427 0.3727 0.3727 0.4626 0.3663 0.3663 0.3816 0.3150 0.3150 0.2928
0.2685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -351.61950306
-Hartree energ DENC = -2667.49919434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.07660549
PAW double counting = 2811547.65766833 -2810994.56032932
entropy T*S EENTRO = 0.01864602
eigenvalues EBANDS = -734.95430662
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 304.05416321 eV
energy without entropy = 304.03551719 energy(sigma->0) = 304.04794787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 2200
total energy-change (2. order) : 0.1102293E+00 (-0.2209075E-01)
number of electron 136.0000054 magnetization 0.0146284
augmentation part -7.9036476 magnetization 0.6528752
Broyden mixing:
rms(total) = 0.24562E+02 rms(broyden)= 0.24562E+02
rms(prec ) = 0.24572E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7739
1.7166 1.7166 1.9778 1.3312 1.3312 1.3214 1.3214 1.3273 1.3273 1.2334
0.7942 0.7942 0.6602 0.6602 0.6679 0.6679 0.0277 0.4800 0.4800 0.4811
0.4811 0.5042 0.3679 0.3679 0.3566 0.3566 0.3998 0.3745 0.3745 0.2993
0.2957 0.2680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -351.61950306
-Hartree energ DENC = -2668.14639543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.11762154
PAW double counting = 2773311.88411641 -2772758.77061757
entropy T*S EENTRO = 0.02897509
eigenvalues EBANDS = -734.18234911
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 304.16439248 eV
energy without entropy = 304.13541739 energy(sigma->0) = 304.15473412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.2684730E+00 (-0.9410581E-01)
number of electron 136.0000054 magnetization -0.1160679
augmentation part -7.9151285 magnetization 0.6853554
Broyden mixing:
rms(total) = 0.26187E+02 rms(broyden)= 0.26187E+02
rms(prec ) = 0.26199E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7996
2.0855 1.7681 1.7681 1.6759 1.6759 1.3307 1.3307 1.4422 1.4422 1.0489
0.7889 0.7889 0.6588 0.6588 0.7115 0.7115 0.0277 0.5595 0.5595 0.4603
0.4603 0.5173 0.3690 0.3690 0.4214 0.4214 0.3658 0.3658 0.3702 0.3702
0.3002 0.2952 0.2680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -351.61950306
-Hartree energ DENC = -2668.95056290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.08003039
PAW double counting = 2798090.82271596 -2797537.56543615
entropy T*S EENTRO = 0.02409845
eigenvalues EBANDS = -733.82315016
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 303.89591944 eV
energy without entropy = 303.87182099 energy(sigma->0) = 303.88788662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.4204290E+00 (-0.5209984E-01)
number of electron 136.0000053 magnetization -0.1496145
augmentation part -7.9197078 magnetization 0.7503512
Broyden mixing:
rms(total) = 0.25970E+02 rms(broyden)= 0.25970E+02
rms(prec ) = 0.25980E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8019
1.9900 1.7910 1.7910 1.7870 1.7870 1.5472 1.5472 1.3309 1.3309 1.0445
0.7892 0.7892 0.7633 0.7633 0.6665 0.6665 0.0277 0.5619 0.5619 0.4629
0.4629 0.3691 0.3691 0.4898 0.4361 0.4361 0.3606 0.3606 0.3741 0.3741
0.3705 0.2997 0.2955 0.2680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -351.61950306
-Hartree energ DENC = -2667.99217422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.11526940
PAW double counting = 2766101.41690054 -2765548.04209395
entropy T*S EENTRO = 0.01466588
eigenvalues EBANDS = -734.43396504
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 304.31634844 eV
energy without entropy = 304.30168256 energy(sigma->0) = 304.31145981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.6756754E-01 (-0.8902645E-02)
number of electron 136.0000053 magnetization -0.1809331
augmentation part -7.9225098 magnetization 0.6918042
Broyden mixing:
rms(total) = 0.26209E+02 rms(broyden)= 0.26209E+02
rms(prec ) = 0.26220E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7945
1.8004 1.8004 1.7968 1.7968 1.9082 1.3291 1.3291 1.5548 1.5548 1.1038
0.7915 0.7915 0.7728 0.7728 0.6749 0.6749 0.0277 0.5708 0.5708 0.4736
0.4736 0.4983 0.4364 0.4364 0.3684 0.3684 0.3654 0.3654 0.3967 0.3967
0.3707 0.3707 0.3002 0.2952 0.2680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -351.61950306
-Hartree energ DENC = -2667.68992828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.14455969
PAW double counting = 2777242.69384808 -2776689.28002545
entropy T*S EENTRO = 0.01330934
eigenvalues EBANDS = -734.81214774
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 304.24878090 eV
energy without entropy = 304.23547156 energy(sigma->0) = 304.24434445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.2296271E+00 (-0.1275953E-01)
number of electron 136.0000053 magnetization -0.3402836
augmentation part -7.9169692 magnetization 0.6525679
Broyden mixing:
rms(total) = 0.25590E+02 rms(broyden)= 0.25590E+02
rms(prec ) = 0.25600E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8423
2.5713 2.5713 1.7440 1.7440 1.8460 1.3250 1.3250 1.3069 1.3069 1.3346
1.0206 1.0206 0.7954 0.7954 0.6618 0.6618 0.0277 0.6340 0.6340 0.5794
0.5794 0.4643 0.4643 0.3690 0.3690 0.4792 0.4792 0.4681 0.3635 0.3635
0.3916 0.3916 0.3714 0.3000 0.2953 0.2680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -351.61950306
-Hartree energ DENC = -2668.16824532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.17855084
PAW double counting = 2736361.07974490 -2735807.68922816
entropy T*S EENTRO = 0.01100165
eigenvalues EBANDS = -734.04459888
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 304.47840798 eV
energy without entropy = 304.46740633 energy(sigma->0) = 304.47474076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) : 0.5835178E+00 (-0.5019215E-01)
number of electron 136.0000053 magnetization -0.4083531
augmentation part -7.9114719 magnetization 0.8221828
Broyden mixing:
rms(total) = 0.23807E+02 rms(broyden)= 0.23807E+02
rms(prec ) = 0.23814E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8598
2.5676 2.5676 1.7350 1.7350 1.9021 1.9021 1.3252 1.3252 1.2893 1.2893
1.1282 1.1282 0.7936 0.7936 0.6646 0.6646 0.7132 0.7132 0.0277 0.6371
0.5624 0.5624 0.4667 0.4667 0.3689 0.3689 0.4639 0.4639 0.3635 0.3635
0.4156 0.4156 0.3829 0.3829 0.3000 0.2953 0.2680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -351.61950306
-Hartree energ DENC = -2668.49838719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.17997591
PAW double counting = 2621875.91919544 -2621322.52250356
entropy T*S EENTRO = 0.01241430
eigenvalues EBANDS = -733.13710193
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 305.06192578 eV
energy without entropy = 305.04951148 energy(sigma->0) = 305.05778768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.3215081E-01 (-0.1825285E-01)
number of electron 136.0000053 magnetization -0.4196693
augmentation part -7.9130150 magnetization 0.8048294
Broyden mixing:
rms(total) = 0.23299E+02 rms(broyden)= 0.23299E+02
rms(prec ) = 0.23307E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8527
2.6931 2.6931 1.7350 1.7350 1.9288 1.9288 1.3254 1.3254 1.1569 1.1569
1.2469 1.2469 0.7935 0.7935 0.6658 0.6658 0.6799 0.6799 0.6858 0.0277
0.5453 0.5453 0.4692 0.4692 0.4625 0.4625 0.3689 0.3689 0.4256 0.4256
0.3639 0.3639 0.3812 0.3812 0.2680 0.2999 0.2953 0.3422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -351.61950306
-Hartree energ DENC = -2668.40497653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.18467160
PAW double counting = 2608674.38277358 -2608120.99307244
entropy T*S EENTRO = 0.00838214
eigenvalues EBANDS = -733.18264319
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 305.09407659 eV
energy without entropy = 305.08569445 energy(sigma->0) = 305.09128254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 2200
total energy-change (2. order) :-0.3757421E-01 (-0.1945585E-02)
number of electron 136.0000053 magnetization -0.4195440
augmentation part -7.9131759 magnetization 0.8047770
Broyden mixing:
rms(total) = 0.23355E+02 rms(broyden)= 0.23355E+02
rms(prec ) = 0.23362E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8318
2.7382 2.7382 1.7343 1.7343 1.8923 1.8923 1.3254 1.3254 1.1662 1.1662
1.2388 1.2388 0.7934 0.7934 0.6657 0.6657 0.6702 0.6702 0.6889 0.0277
0.5513 0.5513 0.4699 0.4699 0.3689 0.3689 0.4394 0.4394 0.3643 0.3643
0.4210 0.4210 0.3800 0.3800 0.3001 0.2952 0.2680 0.1487 0.2713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -351.61950306
-Hartree energ DENC = -2668.51912922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.17811066
PAW double counting = 2615865.39979502 -2615312.01249712
entropy T*S EENTRO = 0.00886869
eigenvalues EBANDS = -733.11070896
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 305.05650238 eV
energy without entropy = 305.04763369 energy(sigma->0) = 305.05354615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.1271900E-02 (-0.1341941E-03)
number of electron 136.0000053 magnetization -0.4209799
augmentation part -7.9133502 magnetization 0.8051402
Broyden mixing:
rms(total) = 0.23366E+02 rms(broyden)= 0.23366E+02
rms(prec ) = 0.23374E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8173
2.7144 2.7144 1.7347 1.7347 1.9175 1.9175 1.3254 1.3254 1.1607 1.1607
1.2359 1.2359 0.7934 0.7934 0.6655 0.6655 0.6795 0.6795 0.6713 0.0277
0.5502 0.5502 0.1566 0.1566 0.4691 0.4691 0.4531 0.4531 0.3689 0.3689
0.4251 0.4251 0.3639 0.3639 0.3821 0.3821 0.2680 0.2953 0.2999 0.3387
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -351.61950306
-Hartree energ DENC = -2668.53482670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.17746927
PAW double counting = 2615782.50108013 -2615229.11435912
entropy T*S EENTRO = 0.00901178
eigenvalues EBANDS = -733.09649098
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 305.05523048 eV
energy without entropy = 305.04621870 energy(sigma->0) = 305.05222656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.9830373E-01 (-0.4470449E-02)
number of electron 136.0000053 magnetization -0.4213622
augmentation part -7.9130731 magnetization 0.8048500
Broyden mixing:
rms(total) = 0.22963E+02 rms(broyden)= 0.22963E+02
rms(prec ) = 0.22970E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8146
2.6122 2.6122 1.7357 1.7357 1.9284 1.9284 1.3254 1.3254 1.1534 1.1534
1.2649 1.2649 0.7935 0.7935 0.6657 0.6657 0.3481 0.3481 0.6723 0.6723
0.6847 0.0277 0.5448 0.5448 0.4788 0.4788 0.4616 0.4616 0.3689 0.3689
0.3632 0.3632 0.3991 0.3991 0.4147 0.4147 0.3806 0.3806 0.3000 0.2953
0.2680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -351.61950306
-Hartree energ DENC = -2668.05418477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.17957068
PAW double counting = 2593931.91687844 -2593378.52955252
entropy T*S EENTRO = 0.00723732
eigenvalues EBANDS = -733.47555822
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 305.15353421 eV
energy without entropy = 305.14629689 energy(sigma->0) = 305.15112177
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.1311038E-02 (-0.7707287E-03)
number of electron 136.0000053 magnetization -0.4466108
augmentation part -7.9125885 magnetization 0.7743586
Broyden mixing:
rms(total) = 0.22971E+02 rms(broyden)= 0.22971E+02
rms(prec ) = 0.22978E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8143
2.5718 2.5718 2.1571 2.1571 1.7370 1.7370 1.3256 1.3256 1.1573 1.1573
1.1664 1.1664 0.7936 0.7936 0.3775 0.6666 0.6666 0.6990 0.6990 0.6928
0.3720 0.3720 0.0277 0.5415 0.5415 0.4656 0.4656 0.5248 0.5248 0.3689
0.3689 0.3634 0.3634 0.4262 0.4262 0.4018 0.4018 0.3816 0.3816 0.2680
0.3000 0.2953
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -351.61950306
-Hartree energ DENC = -2668.01821445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.18239073
PAW double counting = 2594229.77701770 -2593676.38883442
entropy T*S EENTRO = 0.00704765
eigenvalues EBANDS = -733.51068721
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 305.15222317 eV
energy without entropy = 305.14517552 energy(sigma->0) = 305.14987395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.4473092E-01 (-0.1013862E-02)
number of electron 136.0000053 magnetization -0.4687658
augmentation part -7.9121628 magnetization 0.7737226
Broyden mixing:
rms(total) = 0.22865E+02 rms(broyden)= 0.22865E+02
rms(prec ) = 0.22872E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8143
2.6391 2.6391 1.7351 1.7351 1.9016 1.9016 1.3254 1.3254 1.1450 1.1450
1.2756 1.2756 0.7937 0.7937 0.6291 0.6291 0.6653 0.6653 0.7071 0.7071
0.7236 0.0277 0.4111 0.4111 0.5472 0.5472 0.4665 0.4665 0.5061 0.5061
0.3689 0.3689 0.3635 0.3635 0.4310 0.4310 0.2680 0.2953 0.3000 0.4022
0.4022 0.3856 0.3856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -351.61950306
-Hartree energ DENC = -2668.06922150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.18901658
PAW double counting = 2578674.61524706 -2578121.21665985
entropy T*S EENTRO = 0.00547776
eigenvalues EBANDS = -733.41715743
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 305.19695410 eV
energy without entropy = 305.19147634 energy(sigma->0) = 305.19512818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) : 0.6569832E-01 (-0.7463444E-03)
number of electron 136.0000053 magnetization -0.4831575
augmentation part -7.9115941 magnetization 0.7701774
Broyden mixing:
rms(total) = 0.22705E+02 rms(broyden)= 0.22705E+02
rms(prec ) = 0.22712E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8214
2.6828 2.6828 1.7339 1.7339 1.8904 1.8904 1.3256 1.3256 1.2624 1.2624
1.1326 1.1326 0.9070 0.9070 0.7940 0.7940 0.6655 0.6655 0.7616 0.7123
0.7123 0.4740 0.4740 0.0277 0.5618 0.5618 0.4657 0.4657 0.5175 0.5175
0.3689 0.3689 0.3634 0.3634 0.4280 0.4280 0.3861 0.3861 0.2680 0.2953
0.3000 0.3896 0.3896 0.3672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -351.61950306
-Hartree energ DENC = -2668.17911479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.18835874
PAW double counting = 2558233.70370572 -2557680.30415025
entropy T*S EENTRO = 0.00479883
eigenvalues EBANDS = -733.24251298
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 305.26265242 eV
energy without entropy = 305.25785359 energy(sigma->0) = 305.26105281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) : 0.8176975E-01 (-0.1492113E-02)
number of electron 136.0000053 magnetization -2.1112191
augmentation part -7.9117102 magnetization -0.8550838
Broyden mixing:
rms(total) = 0.22585E+02 rms(broyden)= 0.22585E+02
rms(prec ) = 0.22592E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8761
2.5463 2.5463 2.5494 2.3035 2.3035 1.6478 1.6478 1.0960 1.0960 1.4384
1.4384 1.0425 1.0425 0.8325 0.8325 0.1100 0.4204 0.4204 0.6754 0.6754
0.4022 0.4022 0.5988 0.5988 0.3217 0.3217 0.4979 0.4979 0.3842 0.3842
0.2719 0.2967 0.4202 0.4202 0.4439 0.4439 0.4398 0.4398 0.3964 0.3964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -351.61950306
-Hartree energ DENC = -2668.24449388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.17076338
PAW double counting = 2523378.89499776 -2522825.50269336
entropy T*S EENTRO = 0.00399372
eigenvalues EBANDS = -733.10490332
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 305.34442217 eV
energy without entropy = 305.34042845 energy(sigma->0) = 305.34309093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.3875398E+01 (-0.6978975E+01)
number of electron 136.0000051 magnetization -1.9390384
augmentation part -7.8944716 magnetization 0.8017151
Broyden mixing:
rms(total) = 0.50630E+02 rms(broyden)= 0.50630E+02
rms(prec ) = 0.50639E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8574
2.4895 2.4895 2.5886 2.2974 2.2974 1.6475 1.6475 1.1008 1.1008 1.4583
1.4583 1.0615 1.0615 0.8387 0.8387 0.0926 0.4263 0.4263 0.6785 0.6785
0.0834 0.4006 0.4006 0.5982 0.5982 0.3219 0.3219 0.5018 0.5018 0.3848
0.3848 0.2717 0.3012 0.4198 0.4198 0.4453 0.4453 0.4411 0.4411 0.3958
0.3958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -351.61950306
-Hartree energ DENC = -2693.80637988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -271.75595857
PAW double counting = 692951.51386353 -692398.67734095
entropy T*S EENTRO = 0.01473274
eigenvalues EBANDS = -714.28817748
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 301.46902403 eV
energy without entropy = 301.45429129 energy(sigma->0) = 301.46411311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.2918634E+01 (-0.3060320E+01)
number of electron 136.0000048 magnetization -1.3793558
augmentation part -7.9462158 magnetization 1.1905751
Broyden mixing:
rms(total) = 0.69722E+02 rms(broyden)= 0.69722E+02
rms(prec ) = 0.69732E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8429
2.4672 2.4672 2.5151 2.2794 2.2794 1.6442 1.6442 1.1029 1.1029 1.4414
1.4414 1.0561 1.0561 0.8437 0.8437 0.2157 0.4118 0.4118 0.6771 0.6771
0.6426 0.6426 0.4208 0.4208 0.1451 0.1451 0.3449 0.3449 0.5059 0.5059
0.3716 0.3716 0.2722 0.3015 0.4416 0.4416 0.4155 0.4155 0.4405 0.4405
0.3970 0.3970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -351.61950306
-Hartree energ DENC = -2693.09166485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -271.52790477
PAW double counting = 718243.48771037 -717690.65916413
entropy T*S EENTRO = 0.01362765
eigenvalues EBANDS = -718.14049884
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 298.55039006 eV
energy without entropy = 298.53676241 energy(sigma->0) = 298.54584751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.1780741E+01 (-0.6891926E+00)
number of electron 136.0000048 magnetization -1.2375525
augmentation part -7.9381811 magnetization 0.3191916
Broyden mixing:
rms(total) = 0.72498E+02 rms(broyden)= 0.72498E+02
rms(prec ) = 0.72513E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8249
2.4612 2.4612 2.3391 2.3391 2.2163 1.6169 1.6169 1.0387 1.0387 1.4389
1.4389 0.4311 1.0252 1.0252 0.8649 0.8649 0.4237 0.4237 0.6917 0.6917
0.1682 0.1682 0.4466 0.4466 0.6269 0.6269 0.1602 0.3226 0.3226 0.5102
0.5102 0.3592 0.3592 0.4435 0.4435 0.2921 0.3130 0.4169 0.4169 0.4390
0.4390 0.3962 0.3962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -351.61950306
-Hartree energ DENC = -2690.67455196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -272.52676765
PAW double counting = 741921.64304555 -741369.10976157
entropy T*S EENTRO = 0.00170337
eigenvalues EBANDS = -721.03230353
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 296.76964883 eV
energy without entropy = 296.76794547 energy(sigma->0) = 296.76908105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) : 0.7917341E+00 (-0.9848417E-01)
number of electron 136.0000047 magnetization -1.3558275
augmentation part -7.9333301 magnetization 0.0291128
Broyden mixing:
rms(total) = 0.71309E+02 rms(broyden)= 0.71309E+02
rms(prec ) = 0.71322E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8208
2.4518 2.4518 2.3498 2.3498 2.1242 1.6739 1.6739 1.0825 1.0825 1.4329
1.4329 1.0433 1.0433 0.8419 0.8419 0.4212 0.4212 0.0705 0.4309 0.4309
0.6847 0.6847 0.6326 0.6326 0.4698 0.4698 0.5152 0.5152 0.3344 0.3344
0.2302 0.2302 0.3509 0.3509 0.4440 0.4440 0.2911 0.4194 0.4194 0.4352
0.4352 0.3866 0.3866 0.3655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -351.61950306
-Hartree energ DENC = -2689.39424837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -272.85135750
PAW double counting = 798465.57413277 -797913.01550923
entropy T*S EENTRO = 0.00392627
eigenvalues EBANDS = -721.22384565
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 297.56138292 eV
energy without entropy = 297.55745665 energy(sigma->0) = 297.56007416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.2371432E+00 (-0.3926328E-01)
number of electron 136.0000047 magnetization -2.2654360
augmentation part -7.9383727 magnetization -0.6582516
Broyden mixing:
rms(total) = 0.71100E+02 rms(broyden)= 0.71100E+02
rms(prec ) = 0.71113E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7717
2.3494 2.2653 1.6167 1.6167 0.9210 1.1781 1.1781 1.6353 1.4855 1.4855
0.9734 0.9734 1.0600 1.0600 0.5841 0.5841 0.2903 0.2903 0.7259 0.7259
0.3282 0.3282 0.0827 0.6540 0.6540 0.1932 0.1932 0.5380 0.5380 0.4152
0.4152 0.2829 0.3313 0.3313 0.3803 0.3803 0.4504 0.4504 0.4611 0.4611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -351.61950306
-Hartree energ DENC = -2689.98588236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -272.46949058
PAW double counting = 778657.15329678 -778104.54905256
entropy T*S EENTRO = 0.00968397
eigenvalues EBANDS = -720.82831373
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 297.79852615 eV
energy without entropy = 297.78884219 energy(sigma->0) = 297.79529816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.8025866E+01 (-0.1905055E+01)
number of electron 136.0000050 magnetization -1.6926776
augmentation part -7.9455659 magnetization 0.6620301
Broyden mixing:
rms(total) = 0.57411E+02 rms(broyden)= 0.57411E+02
rms(prec ) = 0.57418E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7585
2.3747 1.6876 1.6876 2.1158 0.8909 1.0818 1.0818 1.6510 1.4794 1.4794
1.1009 1.1009 0.9751 0.9751 0.6010 0.6010 0.1460 0.2861 0.2861 0.6644
0.6644 0.6692 0.6692 0.4111 0.4111 0.5347 0.5347 0.4064 0.4064 0.1646
0.1646 0.4509 0.4509 0.4676 0.4676 0.2185 0.3913 0.3913 0.3315 0.3315
0.2930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -351.61950306
-Hartree energ DENC = -2682.64535899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -272.09680292
PAW double counting = 861647.03162585 -861093.57570851
entropy T*S EENTRO = 0.01229495
eigenvalues EBANDS = -721.36994289
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 305.82439212 eV
energy without entropy = 305.81209718 energy(sigma->0) = 305.82029381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.5732705E+00 (-0.5961853E+00)
number of electron 136.0000050 magnetization -1.7371271
augmentation part -7.9156121 magnetization 0.5061916
Broyden mixing:
rms(total) = 0.43087E+02 rms(broyden)= 0.43087E+02
rms(prec ) = 0.43094E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7639
2.3577 1.9724 1.6108 1.6108 1.2578 1.2578 1.6213 1.4170 1.4170 0.7620
0.7620 1.2673 1.2673 0.9432 0.9432 0.7177 0.7177 0.5440 0.5440 0.2717
0.2717 0.6877 0.6877 0.6083 0.6083 0.0747 0.4924 0.4924 0.1849 0.1849
0.3894 0.3894 0.4855 0.4855 0.4447 0.4447 0.3747 0.3747 0.2042 0.3679
0.2827 0.2827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -351.61950306
-Hartree energ DENC = -2681.66044715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -273.05516702
PAW double counting = 1110353.70990525 -1109800.29109600
entropy T*S EENTRO = -0.03090114
eigenvalues EBANDS = -720.74291594
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 306.39766263 eV
energy without entropy = 306.42856376 energy(sigma->0) = 306.40796300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.3266081E+01 (-0.3747613E+00)
number of electron 136.0000050 magnetization -1.7187314
augmentation part -7.9123033 magnetization 0.5523897
Broyden mixing:
rms(total) = 0.40492E+02 rms(broyden)= 0.40492E+02
rms(prec ) = 0.40498E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7624
2.3576 1.6758 1.6758 1.8010 1.8010 1.8189 1.2489 1.2489 1.4333 1.4333
0.7099 0.7099 0.9322 0.9322 0.7589 0.7589 0.5550 0.5550 0.8049 0.7447
0.7447 0.2782 0.2782 0.6101 0.6101 0.5026 0.5026 0.4021 0.4021 0.1415
0.1415 0.1899 0.1899 0.4945 0.4945 0.4431 0.4431 0.3560 0.3560 0.2261
0.3620 0.3620 0.2942
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -351.61950306
-Hartree energ DENC = -2680.14681625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -271.38860090
PAW double counting = 1172810.77558314 -1172257.32905951
entropy T*S EENTRO = 0.00238279
eigenvalues EBANDS = -720.71803074
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 309.66374317 eV
energy without entropy = 309.66136038 energy(sigma->0) = 309.66294890
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.3449778E+01 (-0.3854719E+00)
number of electron 136.0000051 magnetization -2.0396513
augmentation part -7.8944324 magnetization -0.2703824
Broyden mixing:
rms(total) = 0.37625E+02 rms(broyden)= 0.37625E+02
rms(prec ) = 0.37631E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7736
1.8995 1.8995 2.3629 1.9331 1.9331 1.5564 1.4560 1.4560 0.9992 0.9992
1.1151 1.1151 0.6995 0.6995 0.7867 0.7867 0.8232 0.8232 0.5552 0.5552
0.2699 0.2699 0.7574 0.6398 0.6398 0.5302 0.5302 0.4506 0.4506 0.1619
0.1619 0.2111 0.2111 0.4897 0.4897 0.4048 0.4048 0.4447 0.4447 0.3657
0.3657 0.2268 0.3730 0.2883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -351.61950306
-Hartree energ DENC = -2679.71194126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -269.62694716
PAW double counting = 1267690.81678633 -1267137.42244187
entropy T*S EENTRO = 0.02031256
eigenvalues EBANDS = -719.43053181
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 313.11352144 eV
energy without entropy = 313.09320887 energy(sigma->0) = 313.10675058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) : 0.2873312E+01 (-0.3366255E+00)
number of electron 136.0000051 magnetization -1.0924537
augmentation part -7.8760928 magnetization 0.5417524
Broyden mixing:
rms(total) = 0.37026E+02 rms(broyden)= 0.37026E+02
rms(prec ) = 0.37032E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7921
2.3834 2.3834 2.1202 1.6538 1.6538 1.6300 1.6300 1.6895 1.3601 0.7204
0.7204 0.9816 0.9816 0.8043 0.8043 0.3781 0.3781 0.6877 0.6877 0.0648
0.2098 0.2098 0.3115 0.3115 0.4245 0.4245 0.2775 0.2775 0.5001 0.5001
0.2854 0.3115 0.5302 0.5302 0.5170 0.5170 0.4236 0.4236 0.4919 0.4919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -351.61950306
-Hartree energ DENC = -2681.45891394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -267.42912026
PAW double counting = 1268746.35863834 -1268192.93088759
entropy T*S EENTRO = 0.02560056
eigenvalues EBANDS = -717.04676827
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 315.98683347 eV
energy without entropy = 315.96123291 energy(sigma->0) = 315.97829995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 61) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.5330603E+01 (-0.2037525E+01)
number of electron 136.0000051 magnetization -1.2714681
augmentation part -7.8645229 magnetization 0.4839017
Broyden mixing:
rms(total) = 0.35414E+02 rms(broyden)= 0.35414E+02
rms(prec ) = 0.35422E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7914
2.3726 2.3726 2.2698 1.6426 1.6426 1.6341 1.6341 1.6713 1.4884 0.8995
0.8995 0.9760 0.9760 0.7480 0.7480 0.3405 0.3405 0.6758 0.6758 0.0672
0.2855 0.2855 0.1779 0.1779 0.4074 0.4074 0.5358 0.5358 0.3536 0.3536
0.5623 0.5623 0.4865 0.4865 0.5195 0.4592 0.4592 0.2928 0.3397 0.3397
0.3428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -351.61950306
-Hartree energ DENC = -2673.59914328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -272.46776734
PAW double counting = 1271542.86552471 -1270989.77680056
entropy T*S EENTRO = -0.01342881
eigenvalues EBANDS = -724.82043888
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 310.65623048 eV
energy without entropy = 310.66965929 energy(sigma->0) = 310.66070675
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 62) ---------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) : 0.4695165E+01 (-0.1794635E+01)
number of electron 136.0000052 magnetization -1.1927295
augmentation part -7.8942417 magnetization 0.8276653
Broyden mixing:
rms(total) = 0.41552E+02 rms(broyden)= 0.41552E+02
rms(prec ) = 0.41558E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7954
2.3972 2.3972 2.2746 1.6278 1.6278 1.7744 1.6936 1.6936 1.0871 1.0871
1.2616 0.9392 0.9392 0.8235 0.8235 0.3555 0.3555 0.6745 0.6745 0.4085
0.4085 0.2971 0.2971 0.0674 0.5512 0.5512 0.1881 0.1881 0.5621 0.5621
0.3948 0.3948 0.4996 0.4996 0.4593 0.4593 0.3773 0.3773 0.4079 0.3072
0.3072 0.3329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -351.61950306
-Hartree energ DENC = -2670.06891652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -268.92593383
PAW double counting = 1191292.08788847 -1190738.93781813
entropy T*S EENTRO = -0.01691572
eigenvalues EBANDS = -727.25519386
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 315.35139504 eV
energy without entropy = 315.36831077 energy(sigma->0) = 315.35703362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 63) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) : 0.3475347E+01 (-0.2567518E+01)
number of electron 136.0000052 magnetization -1.0729088
augmentation part -7.9305846 magnetization 0.7982115
Broyden mixing:
rms(total) = 0.47370E+02 rms(broyden)= 0.47370E+02
rms(prec ) = 0.47378E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7978
2.3850 2.3850 2.3019 1.6129 1.6129 1.9258 1.1810 1.1810 1.6158 1.6158
1.4255 0.9381 0.9381 0.7986 0.7986 0.4208 0.4208 0.6923 0.6923 0.2950
0.2950 0.0649 0.2019 0.2019 0.4021 0.4021 0.5459 0.5459 0.4083 0.4083
0.5771 0.5771 0.4932 0.4932 0.2717 0.2717 0.2948 0.4765 0.4765 0.4924
0.3499 0.4097 0.4097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -351.61950306
-Hartree energ DENC = -2666.42375914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.78838046
PAW double counting = 1166271.12685059 -1165718.10708934
entropy T*S EENTRO = -0.02151618
eigenvalues EBANDS = -730.42764805
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 318.82674205 eV
energy without entropy = 318.84825823 energy(sigma->0) = 318.83391411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 64) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) : 0.3069393E+01 (-0.5875923E+00)
number of electron 136.0000051 magnetization -1.0761992
augmentation part -7.9400463 magnetization 0.6492564
Broyden mixing:
rms(total) = 0.51704E+02 rms(broyden)= 0.51704E+02
rms(prec ) = 0.51713E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7853
2.3820 2.3820 2.3315 1.9022 1.6022 1.6022 1.7153 1.7153 1.1567 1.1567
1.3305 0.9495 0.9495 0.8141 0.8141 0.3295 0.3295 0.2055 0.2055 0.6862
0.6862 0.5237 0.5237 0.2867 0.2867 0.0656 0.5488 0.5488 0.5716 0.5716
0.4812 0.4812 0.3669 0.3669 0.2800 0.2800 0.2284 0.2666 0.4825 0.4825
0.3414 0.4119 0.4119 0.4964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -351.61950306
-Hartree energ DENC = -2667.45293742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -263.33014679
PAW double counting = 1183811.84583115 -1183258.91258180
entropy T*S EENTRO = -0.01600242
eigenvalues EBANDS = -728.70631201
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 321.89613535 eV
energy without entropy = 321.91213777 energy(sigma->0) = 321.90146949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 65) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) :-0.1230797E+00 (-0.2942474E-01)
number of electron 136.0000051 magnetization -0.9659276
augmentation part -7.9436261 magnetization 0.7625839
Broyden mixing:
rms(total) = 0.51918E+02 rms(broyden)= 0.51918E+02
rms(prec ) = 0.51927E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7825
2.3195 2.2832 2.2832 2.1361 2.1361 1.6112 1.6112 0.5395 1.0683 1.0683
0.9639 0.9639 0.6169 0.6169 0.7991 0.7991 0.3245 0.3245 0.6880 0.6880
0.6610 0.6610 0.0335 0.2194 0.2194 0.1168 0.1635 0.1635 0.3172 0.3172
0.6148 0.5241 0.5241 0.4376 0.4376 0.4898 0.3705 0.3705 0.4369 0.3789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -351.61950306
-Hartree energ DENC = -2667.43876059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -263.38921878
PAW double counting = 1181855.88680962 -1181302.95266113
entropy T*S EENTRO = -0.01574429
eigenvalues EBANDS = -728.78565386
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 321.77305560 eV
energy without entropy = 321.78879990 energy(sigma->0) = 321.77830370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 66) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) :-0.1063674E+02 (-0.2595532E+01)
number of electron 136.0000052 magnetization -1.1543154
augmentation part -7.8978384 magnetization -0.1513884
Broyden mixing:
rms(total) = 0.49129E+02 rms(broyden)= 0.49129E+02
rms(prec ) = 0.49137E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7798
2.3423 2.2514 2.2514 2.1613 2.1613 1.5779 1.5779 0.6963 1.1292 1.1292
0.9734 0.9734 0.6071 0.6071 0.7518 0.7518 0.2696 0.2696 0.7635 0.7635
0.0334 0.2272 0.2272 0.1773 0.1773 0.7100 0.6709 0.1730 0.3451 0.3451
0.2644 0.5442 0.5442 0.4392 0.4392 0.5031 0.5031 0.4889 0.3863 0.3863
0.3778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -351.61950306
-Hartree energ DENC = -2666.97429559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -272.11474739
PAW double counting = 1146859.92260190 -1146306.94613537
entropy T*S EENTRO = -0.00468239
eigenvalues EBANDS = -731.21470764
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 311.13631816 eV
energy without entropy = 311.14100055 energy(sigma->0) = 311.13787895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 67) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.1068035E+01 (-0.4151026E+00)
number of electron 136.0000052 magnetization -1.7487147
augmentation part -7.9145706 magnetization -0.6622799
Broyden mixing:
rms(total) = 0.48370E+02 rms(broyden)= 0.48370E+02
rms(prec ) = 0.48377E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7880
2.4534 2.4534 2.3130 2.1147 2.1147 1.6304 1.6304 0.6389 1.1266 1.1266
0.9715 0.9715 0.6077 0.6077 0.7887 0.7887 0.7338 0.7338 0.7968 0.2838
0.2838 0.0313 0.2836 0.2836 0.7102 0.2149 0.2149 0.1729 0.3116 0.3116
0.5350 0.5350 0.5022 0.5022 0.4780 0.4780 0.4773 0.4070 0.4070 0.3453
0.3453 0.3786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -351.61950306
-Hartree energ DENC = -2669.21730864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -272.46383493
PAW double counting = 1074959.33532406 -1074406.34377646
entropy T*S EENTRO = 0.00063495
eigenvalues EBANDS = -729.71104058
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 310.06828304 eV
energy without entropy = 310.06764808 energy(sigma->0) = 310.06807138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 68) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.1489539E+00 (-0.1649426E+00)
number of electron 136.0000052 magnetization -2.0929559
augmentation part -7.9154285 magnetization -0.6081177
Broyden mixing:
rms(total) = 0.52987E+02 rms(broyden)= 0.52987E+02
rms(prec ) = 0.52993E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7967
2.6528 2.6528 2.3226 2.0711 2.0711 1.7436 1.7436 1.1622 1.1622 0.3204
0.9749 0.9749 0.6010 0.6010 0.8930 0.8930 0.1728 0.1728 0.6386 0.6386
0.3519 0.3519 0.0333 0.7785 0.6898 0.6898 0.2104 0.2104 0.1701 0.6681
0.3295 0.3295 0.5392 0.5392 0.5395 0.4264 0.4264 0.4847 0.4847 0.3922
0.3922 0.4107 0.3457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -351.61950306
-Hartree energ DENC = -2672.31601717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -272.12127414
PAW double counting = 853623.16976300 -853070.13023427
entropy T*S EENTRO = -0.00627850
eigenvalues EBANDS = -727.14491446
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 309.91932909 eV
energy without entropy = 309.92560759 energy(sigma->0) = 309.92142192
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 69) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) : 0.6045886E+00 (-0.8850698E-01)
number of electron 136.0000051 magnetization -2.1179670
augmentation part -7.9158783 magnetization -0.3738197
Broyden mixing:
rms(total) = 0.53126E+02 rms(broyden)= 0.53126E+02
rms(prec ) = 0.53131E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8015
2.6388 2.6388 2.3778 2.0967 2.0967 1.7456 1.7456 1.3014 1.3014 0.9739
0.9739 0.1817 0.9007 0.9007 0.5594 0.5594 0.7526 0.7526 0.2035 0.2035
0.7096 0.7096 0.7532 0.0346 0.2678 0.2678 0.4021 0.4021 0.6626 0.1557
0.2566 0.2566 0.5420 0.5420 0.5267 0.5267 0.4185 0.4185 0.5042 0.4676
0.4676 0.3290 0.3290 0.4097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -351.61950306
-Hartree energ DENC = -2674.32985859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -271.89255300
PAW double counting = 775709.75579708 -775156.62306038
entropy T*S EENTRO = -0.00827224
eigenvalues EBANDS = -724.84641985
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 310.52391765 eV
energy without entropy = 310.53218990 energy(sigma->0) = 310.52667507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 70) ---------------------------------------
eigenvalue-minimisations : 2200
total energy-change (2. order) :-0.6902092E-01 (-0.1852114E-01)
number of electron 136.0000051 magnetization -2.8371150
augmentation part -7.9180834 magnetization -1.0713965
Broyden mixing:
rms(total) = 0.52473E+02 rms(broyden)= 0.52473E+02
rms(prec ) = 0.52479E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8236
2.5816 2.3725 2.3725 2.4078 2.0522 1.5085 1.5085 1.3926 1.3926 0.9627
0.9627 0.8129 0.8129 0.9426 0.6734 0.6734 0.2987 0.2987 0.1535 0.1535
0.7939 0.6688 0.6688 0.0502 0.0828 0.2277 0.4148 0.4148 0.3526 0.3526
0.4890 0.4890 0.5730 0.5730 0.3905 0.3905 0.4685 0.4685 0.3640 0.3767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -351.61950306
-Hartree energ DENC = -2674.37602191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -272.07713749
PAW double counting = 759026.43072638 -758473.26570423
entropy T*S EENTRO = -0.00780779
eigenvalues EBANDS = -724.71744285
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 310.45489673 eV
energy without entropy = 310.46270453 energy(sigma->0) = 310.45749933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 71) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.3894548E+00 (-0.5833274E+00)
number of electron 136.0000052 magnetization -2.5365470
augmentation part -7.9173803 magnetization -0.5072555
Broyden mixing:
rms(total) = 0.53020E+02 rms(broyden)= 0.53020E+02
rms(prec ) = 0.53025E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8224
2.6698 2.4563 2.3541 2.3541 2.0081 1.5293 1.5293 1.3910 1.3910 0.8667
0.8667 0.9873 0.9873 0.7795 0.7795 0.9357 0.1667 0.1667 0.3047 0.3047
0.6405 0.6405 0.7202 0.0629 0.0629 0.6095 0.6095 0.4424 0.4424 0.2439
0.2439 0.3412 0.3412 0.5213 0.5213 0.4728 0.4728 0.3026 0.4140 0.4140
0.3711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -351.61950306
-Hartree energ DENC = -2680.11926196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -271.44903369
PAW double counting = 685282.06889208 -684728.89711450
entropy T*S EENTRO = -0.00138685
eigenvalues EBANDS = -720.00493778
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 310.06544194 eV
energy without entropy = 310.06682879 energy(sigma->0) = 310.06590422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 72) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.8904367E+00 (-0.2792268E+00)
number of electron 136.0000051 magnetization -2.3492175
augmentation part -7.9309967 magnetization -1.0435352
Broyden mixing:
rms(total) = 0.53249E+02 rms(broyden)= 0.53249E+02
rms(prec ) = 0.53255E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8266
2.8863 2.4369 2.3085 2.3085 2.0161 1.5688 1.5688 1.4375 1.4375 0.8737
0.8737 0.9618 0.9618 0.8051 0.8051 0.8439 0.8439 0.7413 0.7413 0.1624
0.1624 0.2977 0.2977 0.0561 0.0561 0.4725 0.4725 0.5923 0.5923 0.4280
0.4280 0.3240 0.3240 0.5024 0.5024 0.4758 0.4758 0.2466 0.3040 0.3744
0.3744 0.3773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -351.61950306
-Hartree energ DENC = -2678.75926086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -271.72953227
PAW double counting = 717161.84898260 -716608.87761411
entropy T*S EENTRO = 0.00331031
eigenvalues EBANDS = -721.77916508
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 309.17500522 eV
energy without entropy = 309.17169491 energy(sigma->0) = 309.17390179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 73) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.1267235E+01 (-0.1730090E+00)
number of electron 136.0000051 magnetization -2.0856471
augmentation part -7.9380906 magnetization -1.1508839
Broyden mixing:
rms(total) = 0.55409E+02 rms(broyden)= 0.55409E+02
rms(prec ) = 0.55415E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8317
2.9572 2.4052 2.2995 2.2995 1.9858 1.4865 1.4865 1.5419 1.5419 0.7825
0.7825 0.9302 0.9302 0.8070 0.8070 0.8459 0.8459 0.1858 0.1858 0.2807
0.2807 0.0464 0.8236 0.8236 0.7030 0.7030 0.1286 0.3655 0.3655 0.2943
0.2943 0.6124 0.5842 0.5842 0.4802 0.4802 0.5209 0.4210 0.4210 0.3203
0.3787 0.3787 0.3658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -351.61950306
-Hartree energ DENC = -2679.07633790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -272.33031129
PAW double counting = 717493.71170697 -716940.83741771
entropy T*S EENTRO = 0.00624154
eigenvalues EBANDS = -722.03439602
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 307.90777023 eV
energy without entropy = 307.90152869 energy(sigma->0) = 307.90568972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 74) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) : 0.2884355E+01 (-0.1537219E+01)
number of electron 136.0000050 magnetization -1.8883651
augmentation part -7.9297406 magnetization -1.6903397
Broyden mixing:
rms(total) = 0.53959E+02 rms(broyden)= 0.53959E+02
rms(prec ) = 0.53965E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8330
2.8174 2.4016 2.2345 2.2345 1.9997 1.6333 1.6333 1.3138 1.3138 1.2237
1.2237 0.9689 0.9689 0.7683 0.7683 0.9591 0.7528 0.7528 0.3531 0.3531
0.1709 0.1709 0.7079 0.7079 0.0417 0.4012 0.4012 0.0876 0.6935 0.6935
0.5103 0.5103 0.5875 0.5875 0.3195 0.3195 0.4921 0.4467 0.4467 0.3903
0.3903 0.2645 0.3004 0.3350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -351.61950306
-Hartree energ DENC = -2681.79954484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -271.02850170
PAW double counting = 741220.79286332 -740667.95568242
entropy T*S EENTRO = 0.00697758
eigenvalues EBANDS = -717.69227099
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 310.79212558 eV
energy without entropy = 310.78514800 energy(sigma->0) = 310.78979972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 75) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.1948774E+01 (-0.4826524E+00)
number of electron 136.0000050 magnetization -1.2589018
augmentation part -7.9306009 magnetization -1.0803289
Broyden mixing:
rms(total) = 0.53929E+02 rms(broyden)= 0.53929E+02
rms(prec ) = 0.53936E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8405
2.5606 2.5606 2.0972 2.0972 2.0223 2.0223 1.5423 1.5423 1.6139 0.7740
0.7740 0.9419 0.9419 1.0270 0.7194 0.7194 0.1535 0.1535 0.7602 0.7602
0.2929 0.2929 0.0381 0.0796 0.1133 0.6934 0.6934 0.6301 0.6301 0.5304
0.5304 0.2636 0.3079 0.3079 0.3871 0.3871 0.4313 0.4313 0.3379 0.4589
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -351.61950306
-Hartree energ DENC = -2682.29011546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -269.49221317
PAW double counting = 733568.51120308 -733015.68803847
entropy T*S EENTRO = 0.01338738
eigenvalues EBANDS = -716.78160800
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 312.74089999 eV
energy without entropy = 312.72751262 energy(sigma->0) = 312.73643753
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 76) ---------------------------------------
eigenvalue-minimisations : 1496
total energy-change (2. order) : 0.6222826E+01 (-0.1534752E+01)
number of electron 136.0000050 magnetization -1.4245254
augmentation part -7.9588811 magnetization -0.8625555
Broyden mixing:
rms(total) = 0.60958E+02 rms(broyden)= 0.60958E+02
rms(prec ) = 0.60971E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8331
2.5597 2.5597 2.1670 2.1670 1.9235 1.9235 1.5739 1.5739 1.6020 0.8030
0.8030 1.0441 0.9300 0.9300 0.7569 0.7569 0.7658 0.7658 0.1066 0.1066
0.4265 0.4265 0.1702 0.1702 0.0415 0.1096 0.6344 0.6344 0.6240 0.6240
0.2413 0.2413 0.5189 0.5189 0.3944 0.3944 0.4639 0.4639 0.3653 0.4364
0.4364
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -351.61950306
-Hartree energ DENC = -2676.32908987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -262.27919455
PAW double counting = 626227.24333218 -625674.52630830
entropy T*S EENTRO = 0.00447669
eigenvalues EBANDS = -723.61777481
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 318.96372597 eV
energy without entropy = 318.95924928 energy(sigma->0) = 318.96223374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 77) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) :-0.4180305E+01 (-0.4552389E+00)
number of electron 136.0000049 magnetization -1.2500971
augmentation part -7.9556777 magnetization -1.5940295
Broyden mixing:
rms(total) = 0.60538E+02 rms(broyden)= 0.60538E+02
rms(prec ) = 0.60552E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8251
2.5972 2.5972 2.1654 2.1654 1.8418 1.8418 1.5472 1.5472 1.5886 0.7951
0.7951 1.0476 1.0476 1.0400 0.7831 0.7831 0.1595 0.0887 0.7710 0.7710
0.5098 0.5098 0.1703 0.1703 0.0410 0.1565 0.1565 0.2354 0.2354 0.6056
0.6056 0.6315 0.6315 0.5598 0.5598 0.4368 0.4368 0.3737 0.3737 0.3539
0.4729 0.4538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -351.61950306
-Hartree energ DENC = -2675.62062023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -266.19916152
PAW double counting = 659590.51938486 -659037.70086928
entropy T*S EENTRO = 0.02930289
eigenvalues EBANDS = -724.71290078
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 314.78342058 eV
energy without entropy = 314.75411769 energy(sigma->0) = 314.77365295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 78) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.2247887E+01 (-0.1397637E+00)
number of electron 136.0000049 magnetization -0.9044430
augmentation part -7.9464257 magnetization -1.2709872
Broyden mixing:
rms(total) = 0.59893E+02 rms(broyden)= 0.59893E+02
rms(prec ) = 0.59907E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8248
2.5784 2.5784 2.1904 2.1904 1.8077 1.8077 1.5835 1.5450 1.5450 0.7951
0.7951 1.0744 1.0744 1.0333 0.8044 0.8044 0.7707 0.7707 0.5119 0.5119
0.0892 0.0892 0.1673 0.1673 0.4797 0.4797 0.0382 0.1122 0.6812 0.6812
0.5872 0.5872 0.1869 0.5542 0.5542 0.4436 0.4436 0.3713 0.3713 0.3067
0.3371 0.4980 0.4675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -351.61950306
-Hartree energ DENC = -2675.79229398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.56723149
PAW double counting = 677001.59819863 -676448.72872275
entropy T*S EENTRO = 0.02998768
eigenvalues EBANDS = -723.97691504
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 317.03130768 eV
energy without entropy = 317.00132000 energy(sigma->0) = 317.02131178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 79) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.3155739E+01 (-0.2887782E+00)
number of electron 136.0000049 magnetization -0.8557130
augmentation part -7.9227346 magnetization -1.2899871
Broyden mixing:
rms(total) = 0.56995E+02 rms(broyden)= 0.56995E+02
rms(prec ) = 0.57009E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8308
2.5556 2.5556 2.1720 2.1720 1.8550 1.8550 1.5551 1.5551 1.5704 0.8374
0.8374 1.0907 1.0907 1.0792 0.7450 0.7450 0.7994 0.7994 0.5747 0.5747
0.7528 0.7528 0.1788 0.1788 0.0193 0.0613 0.0613 0.1448 0.1448 0.6869
0.6869 0.5878 0.5878 0.5571 0.5571 0.2443 0.4504 0.4504 0.3457 0.3526
0.3526 0.4903 0.4456 0.4456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -351.61950306
-Hartree energ DENC = -2676.23621551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -262.44997017
PAW double counting = 718886.60815994 -718333.68168526
entropy T*S EENTRO = 0.02772024
eigenvalues EBANDS = -722.54924709
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 320.18704679 eV
energy without entropy = 320.15932655 energy(sigma->0) = 320.17780671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 80) ---------------------------------------
eigenvalue-minimisations : 2224
total energy-change (2. order) : 0.3389181E+00 (-0.4709862E-01)
number of electron 136.0000049 magnetization -0.5925556
augmentation part -7.9199133 magnetization -1.0937572
Broyden mixing:
rms(total) = 0.56418E+02 rms(broyden)= 0.56418E+02
rms(prec ) = 0.56432E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8099
2.4166 2.2111 2.2111 2.1281 1.6502 1.6502 1.6937 1.4029 1.2560 1.2560
0.6819 0.6819 1.0314 1.0314 0.7391 0.7391 0.7828 0.7828 0.3467 0.3467
0.0241 0.1615 0.1615 0.0535 0.2037 0.2037 0.5661 0.5661 0.1725 0.7002
0.6506 0.4482 0.4482 0.5150 0.5150 0.2846 0.3445 0.4224 0.4224 0.4942
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -351.61950306
-Hartree energ DENC = -2676.24215153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -262.21505284
PAW double counting = 714047.75551519 -713494.81707949
entropy T*S EENTRO = 0.03019186
eigenvalues EBANDS = -722.45374292
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 320.52596489 eV
energy without entropy = 320.49577303 energy(sigma->0) = 320.51590094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 81) ---------------------------------------
eigenvalue-minimisations : 1560
total energy-change (2. order) : 0.5967116E+01 (-0.1843676E+01)
number of electron 136.0000049 magnetization -0.5312683
augmentation part -7.9481800 magnetization -0.3813218
Broyden mixing:
rms(total) = 0.63986E+02 rms(broyden)= 0.63986E+02
rms(prec ) = 0.63997E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8038
2.3977 2.2216 2.2216 2.0370 1.7194 1.7194 1.6711 1.4621 1.1929 1.1929
0.7012 0.7012 0.9838 0.9838 0.8706 0.8706 0.7409 0.7409 0.2781 0.2781
0.0285 0.1657 0.1657 0.0760 0.4078 0.4078 0.1527 0.5565 0.5565 0.6638
0.6255 0.6255 0.4482 0.4482 0.3117 0.3117 0.3276 0.3276 0.4589 0.4589
0.4457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -351.61950306
-Hartree energ DENC = -2677.86052415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.31564726
PAW double counting = 547730.79755920 -547177.98014608
entropy T*S EENTRO = 0.01349910
eigenvalues EBANDS = -720.62994452
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 326.49308093 eV
energy without entropy = 326.47958183 energy(sigma->0) = 326.48858123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 82) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) :-0.2956514E+00 (-0.2019627E+00)
number of electron 136.0000048 magnetization -0.5530161
augmentation part -7.9617446 magnetization -0.3910869
Broyden mixing:
rms(total) = 0.66918E+02 rms(broyden)= 0.66918E+02
rms(prec ) = 0.66930E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7938
2.3126 2.2306 2.2306 2.0614 1.7721 1.7721 1.6480 1.5028 1.2001 1.2001
0.7025 0.7025 0.9893 0.9893 0.8463 0.8463 0.7598 0.7598 0.2776 0.2776
0.1765 0.1765 0.4520 0.4520 0.0214 0.0863 0.0863 0.5633 0.5633 0.6620
0.6093 0.5636 0.5636 0.4462 0.4462 0.2449 0.2449 0.2891 0.3578 0.3578
0.4476 0.4476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -351.61950306
-Hartree energ DENC = -2677.96523994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.24474412
PAW double counting = 533976.91784062 -533424.10999461
entropy T*S EENTRO = 0.01550649
eigenvalues EBANDS = -720.88422354
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 326.19742953 eV
energy without entropy = 326.18192304 energy(sigma->0) = 326.19226070
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 83) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) :-0.4698171E+00 (-0.7322487E-01)
number of electron 136.0000048 magnetization -0.6119788
augmentation part -7.9636550 magnetization -0.4389559
Broyden mixing:
rms(total) = 0.65598E+02 rms(broyden)= 0.65598E+02
rms(prec ) = 0.65609E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8010
2.3059 2.2628 2.2628 2.0203 1.5839 1.5839 1.6569 1.5423 0.8924 0.8924
1.2571 1.2571 0.9147 0.9147 0.9698 0.9698 0.6853 0.6853 0.7403 0.7403
0.2939 0.2939 0.0338 0.1733 0.1733 0.1066 0.1066 0.5562 0.5562 0.6549
0.6281 0.2332 0.2332 0.5366 0.5366 0.3996 0.3996 0.4193 0.4193 0.3406
0.3406 0.4238 0.4472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -351.61950306
-Hartree energ DENC = -2678.55544339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.70162134
PAW double counting = 561253.50391379 -560700.70318384
entropy T*S EENTRO = 0.01351721
eigenvalues EBANDS = -720.29785468
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 325.72761239 eV
energy without entropy = 325.71409518 energy(sigma->0) = 325.72310665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 84) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) : 0.1238175E+00 (-0.8108054E-01)
number of electron 136.0000048 magnetization -0.6430132
augmentation part -7.9709231 magnetization -0.5194941
Broyden mixing:
rms(total) = 0.64402E+02 rms(broyden)= 0.64402E+02
rms(prec ) = 0.64413E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8178
2.2915 2.2915 2.0956 2.0956 1.2293 1.2293 1.4715 1.4715 1.6524 1.5516
1.3529 1.3529 0.7225 0.7225 0.9905 0.9905 0.8947 0.8947 0.7496 0.7496
0.2721 0.2721 0.1736 0.1736 0.0166 0.4502 0.4502 0.1136 0.1136 0.5667
0.5667 0.6435 0.6435 0.6457 0.4165 0.4165 0.5408 0.4091 0.4091 0.3182
0.3182 0.4011 0.4011 0.4499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -351.61950306
-Hartree energ DENC = -2678.79257906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.48137988
PAW double counting = 578558.63219176 -578005.84263332
entropy T*S EENTRO = 0.01214545
eigenvalues EBANDS = -720.14459969
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 325.85142988 eV
energy without entropy = 325.83928444 energy(sigma->0) = 325.84738140
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 85) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.3086101E+00 (-0.3699504E-01)
number of electron 136.0000048 magnetization 0.5213633
augmentation part -7.9708778 magnetization 0.5849237
Broyden mixing:
rms(total) = 0.63725E+02 rms(broyden)= 0.63725E+02
rms(prec ) = 0.63736E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8417
2.4583 2.4583 2.2632 2.2632 1.7343 1.7343 1.2291 1.2291 1.4589 1.4589
1.1617 1.1617 0.9900 0.1539 0.1539 0.8764 0.8764 0.7310 0.7310 0.0783
0.0238 0.5124 0.5124 0.5546 0.5546 0.6086 0.6086 0.1221 0.6401 0.3034
0.3034 0.3859 0.3859 0.3041 0.3265 0.3265 0.5036 0.5036 0.5208 0.4634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -351.61950306
-Hartree energ DENC = -2679.00280865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.25713866
PAW double counting = 584757.12654579 -584204.32909112
entropy T*S EENTRO = 0.01035480
eigenvalues EBANDS = -719.85610678
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 326.16004002 eV
energy without entropy = 326.14968522 energy(sigma->0) = 326.15658842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 86) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.1400310E+02 (-0.9410453E+01)
number of electron 136.0000049 magnetization -0.8430866
augmentation part -7.8953790 magnetization -1.8388805
Broyden mixing:
rms(total) = 0.28373E+02 rms(broyden)= 0.28373E+02
rms(prec ) = 0.28395E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8336
2.3552 2.3552 2.4354 2.2657 1.6348 1.6348 1.5320 1.5320 1.2563 1.2563
1.2021 1.2021 0.9646 0.9646 0.0751 0.1434 0.1434 0.7099 0.7099 0.0119
0.6798 0.6798 0.1225 0.5161 0.5161 0.6839 0.6839 0.3278 0.3278 0.4143
0.4143 0.5830 0.5830 0.2275 0.4621 0.4621 0.3307 0.3307 0.5207 0.4811
0.4457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -351.61950306
-Hartree energ DENC = -2677.12580875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -270.45231140
PAW double counting = 2070300.86877705 -2069748.64432864
entropy T*S EENTRO = 0.00167807
eigenvalues EBANDS = -720.95935481
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 312.15693616 eV
energy without entropy = 312.15525808 energy(sigma->0) = 312.15637680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 87) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.1965447E+01 (-0.3647912E+01)
number of electron 136.0000050 magnetization -1.1999092
augmentation part -7.8707759 magnetization -1.7540941
Broyden mixing:
rms(total) = 0.26565E+02 rms(broyden)= 0.26565E+02
rms(prec ) = 0.26587E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8417
2.3394 2.3394 2.3948 2.2835 1.6870 1.6870 1.1697 1.1697 1.5195 1.5195
1.4086 1.1924 1.1924 1.0737 0.8368 0.8368 0.7673 0.7673 0.1537 0.1537
0.0638 0.0638 0.5029 0.5029 0.6400 0.6400 0.5935 0.5935 0.1165 0.4174
0.4174 0.2973 0.2973 0.2995 0.2995 0.4050 0.4050 0.3552 0.4824 0.4824
0.5098 0.4755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -351.61950306
-Hartree energ DENC = -2685.20052581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -268.72554577
PAW double counting = 2198204.39891694 -2197652.28676439
entropy T*S EENTRO = -0.01918369
eigenvalues EBANDS = -712.51279832
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 314.12238359 eV
energy without entropy = 314.14156728 energy(sigma->0) = 314.12877815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 88) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) : 0.8044998E+01 (-0.3271738E+01)
number of electron 136.0000051 magnetization -1.5220145
augmentation part -7.8664730 magnetization -2.3637170
Broyden mixing:
rms(total) = 0.27169E+02 rms(broyden)= 0.27169E+02
rms(prec ) = 0.27182E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8503
2.3137 2.3137 2.3778 2.2667 1.8452 1.8452 1.2249 1.2249 1.5730 1.5730
1.4014 1.4014 1.4283 0.8980 0.8980 0.1644 0.1644 0.0647 0.8788 0.7344
0.7344 0.0233 0.5057 0.5057 0.5972 0.5972 0.6371 0.6371 0.1291 0.4028
0.4028 0.2905 0.2905 0.4179 0.4179 0.2613 0.3235 0.3235 0.4880 0.4880
0.5476 0.4355 0.5144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -351.61950306
-Hartree energ DENC = -2692.69918778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -263.16424566
PAW double counting = 2151799.29392668 -2151247.43838425
entropy T*S EENTRO = -0.00210445
eigenvalues EBANDS = -702.29090713
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 322.16738204 eV
energy without entropy = 322.16948649 energy(sigma->0) = 322.16808352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 89) ---------------------------------------
eigenvalue-minimisations : 2224
total energy-change (2. order) : 0.3439848E+01 (-0.5412081E+00)
number of electron 136.0000050 magnetization -2.1910175
augmentation part -7.8727338 magnetization -2.9409665
Broyden mixing:
rms(total) = 0.28677E+02 rms(broyden)= 0.28677E+02
rms(prec ) = 0.28691E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8448
2.4635 2.3258 2.3258 2.2575 1.3006 1.3006 1.8101 1.8101 1.5644 1.5644
1.3849 1.3849 1.4514 0.9644 0.8491 0.8491 0.7644 0.7644 0.1754 0.1754
0.0727 0.0727 0.4901 0.4901 0.6073 0.6073 0.6376 0.6376 0.4113 0.4113
0.2949 0.2949 0.1794 0.1794 0.4360 0.4360 0.2571 0.4876 0.4876 0.3633
0.3633 0.3708 0.5524 0.5448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -351.61950306
-Hartree energ DENC = -2696.06751914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.95728032
PAW double counting = 2084301.07950278 -2083749.29181955
entropy T*S EENTRO = -0.00182828
eigenvalues EBANDS = -698.62211006
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 325.60723006 eV
energy without entropy = 325.60905834 energy(sigma->0) = 325.60783949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 90) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.5063089E+01 (-0.4904163E+00)
number of electron 136.0000050 magnetization -4.0602551
augmentation part -7.8619234 magnetization -4.5836926
Broyden mixing:
rms(total) = 0.29593E+02 rms(broyden)= 0.29593E+02
rms(prec ) = 0.29606E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8631
2.5443 2.3392 2.1291 2.1291 1.4003 1.4003 1.8024 1.8024 1.7801 1.5108
1.5108 1.3447 0.9751 0.9751 0.0959 0.0959 0.0253 0.0253 0.6169 0.6169
0.6910 0.6910 0.1338 0.5302 0.5302 0.6593 0.6593 0.6442 0.3003 0.3003
0.4074 0.4074 0.4120 0.4120 0.5029 0.5029 0.3218 0.3958 0.3958 0.5057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -351.61950306
-Hartree energ DENC = -2700.49250393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.11260759
PAW double counting = 1952992.54930146 -1952440.76115979
entropy T*S EENTRO = 0.00437245
eigenvalues EBANDS = -692.98536808
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 330.67031917 eV
energy without entropy = 330.66594671 energy(sigma->0) = 330.66886168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 91) ---------------------------------------
eigenvalue-minimisations : 1424
total energy-change (2. order) : 0.4280458E+02 (-0.6162804E+01)
number of electron 136.0000050 magnetization -4.4831831
augmentation part -7.8192739 magnetization -2.8484684
Broyden mixing:
rms(total) = 0.32213E+02 rms(broyden)= 0.32213E+02
rms(prec ) = 0.32224E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8541
2.5614 2.3493 2.1135 2.1135 1.3882 1.3882 1.8145 1.7774 1.7774 1.5202
1.5202 1.3591 0.9703 0.9703 0.0642 0.0813 0.0813 0.0117 0.6701 0.6701
0.6933 0.6933 0.6793 0.6793 0.5337 0.5337 0.1580 0.5868 0.4049 0.4049
0.2859 0.2859 0.4234 0.4234 0.4881 0.4881 0.3715 0.3715 0.3643 0.4733
0.4733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -351.61950306
-Hartree energ DENC = -2733.62809224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -215.46387816
PAW double counting = 1556021.28753351 -1555470.04941599
entropy T*S EENTRO = -0.05428684
eigenvalues EBANDS = -657.08524725
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.47489768 eV
energy without entropy = 373.52918452 energy(sigma->0) = 373.49299329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 92) ---------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.1011813E+02 (-0.2152742E+01)
number of electron 136.0000051 magnetization -5.0272678
augmentation part -7.8200461 magnetization -4.2291881
Broyden mixing:
rms(total) = 0.32197E+02 rms(broyden)= 0.32197E+02
rms(prec ) = 0.32207E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8580
2.6780 2.3502 2.0487 2.0487 1.3856 1.3856 1.8711 1.8141 1.8141 1.5770
1.5770 1.3712 0.1144 0.9020 0.9020 0.0129 0.0662 0.0662 0.6515 0.6515
0.7271 0.7271 0.1756 0.6249 0.6249 0.2866 0.2866 0.5273 0.5273 0.5663
0.5663 0.4210 0.4210 0.5977 0.5977 0.5877 0.4279 0.4279 0.3569 0.3921
0.3921 0.4854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -351.61950306
-Hartree energ DENC = -2727.17802107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -227.03689250
PAW double counting = 1451897.89721656 -1451346.16249927
entropy T*S EENTRO = -0.03018873
eigenvalues EBANDS = -662.60113494
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.35676468 eV
energy without entropy = 363.38695341 energy(sigma->0) = 363.36682759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 93) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.9230277E+01 (-0.2060710E+01)
number of electron 136.0000051 magnetization -5.1826042
augmentation part -7.8612206 magnetization -4.4138352
Broyden mixing:
rms(total) = 0.34557E+02 rms(broyden)= 0.34557E+02
rms(prec ) = 0.34566E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8717
2.5761 2.3798 2.0118 2.0118 1.9813 1.9813 1.8950 1.2736 1.2736 1.5388
1.5388 1.3165 1.2202 1.0225 1.0225 0.1657 0.6747 0.6747 0.0078 0.0621
0.0621 0.6882 0.6882 0.5565 0.5565 0.1936 0.7286 0.6666 0.6666 0.3181
0.3181 0.4350 0.4350 0.4273 0.4273 0.3509 0.4315 0.4315 0.4344 0.4344
0.5724 0.5153 0.5153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -351.61950306
-Hartree energ DENC = -2721.57820214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -235.97164107
PAW double counting = 1295784.44166585 -1295232.60789918
entropy T*S EENTRO = -0.00623400
eigenvalues EBANDS = -668.61948623
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 354.12648786 eV
energy without entropy = 354.13272186 energy(sigma->0) = 354.12856586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 94) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) : 0.6132931E+01 (-0.1413845E+01)
number of electron 136.0000051 magnetization -4.9721052
augmentation part -7.8710736 magnetization -4.7667728
Broyden mixing:
rms(total) = 0.36725E+02 rms(broyden)= 0.36725E+02
rms(prec ) = 0.36735E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8760
2.5590 2.3897 2.0856 2.0856 2.0555 2.0555 1.8970 1.2464 1.2464 1.5144
1.5144 1.3654 1.3654 1.0160 1.0160 0.1306 0.1306 0.0018 0.0272 0.7923
0.7923 0.5930 0.5930 0.6339 0.6339 0.6813 0.6813 0.6830 0.1733 0.4924
0.4924 0.4283 0.4283 0.5750 0.5363 0.5363 0.3230 0.3230 0.4067 0.4067
0.3545 0.3889 0.3889 0.5008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -351.61950306
-Hartree energ DENC = -2720.29502036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -231.43370199
PAW double counting = 1157161.36809522 -1156609.37520423
entropy T*S EENTRO = 0.02003946
eigenvalues EBANDS = -668.49307385
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 360.25941889 eV
energy without entropy = 360.23937943 energy(sigma->0) = 360.25273907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 95) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) : 0.7813566E+01 (-0.1334311E+01)
number of electron 136.0000051 magnetization -6.0781203
augmentation part -7.8741843 magnetization -5.6456789
Broyden mixing:
rms(total) = 0.37664E+02 rms(broyden)= 0.37664E+02
rms(prec ) = 0.37674E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8687
2.5154 2.5154 2.2579 1.9631 1.9631 1.6993 1.6993 1.5852 1.4122 1.1834
1.1834 1.0596 1.0596 0.8804 0.8804 0.7155 0.7155 0.7824 0.7824 0.0002
0.6194 0.6194 0.0671 0.0809 0.2268 0.2268 0.4405 0.4405 0.2576 0.2576
0.4309 0.4309 0.5286 0.5286 0.5434 0.5434 0.3866 0.3866 0.3876 0.4908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -351.61950306
-Hartree energ DENC = -2721.25175591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -225.32769994
PAW double counting = 1141270.64378826 -1140718.61741867
entropy T*S EENTRO = 0.02497270
eigenvalues EBANDS = -665.86718642
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 368.07298464 eV
energy without entropy = 368.04801194 energy(sigma->0) = 368.06466041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 96) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) : 0.3072115E+01 (-0.5608862E+01)
number of electron 136.0000052 magnetization -6.2335067
augmentation part -7.8307408 magnetization -6.1393158
Broyden mixing:
rms(total) = 0.26874E+02 rms(broyden)= 0.26874E+02
rms(prec ) = 0.26892E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8602
2.5572 2.5572 2.2111 1.9593 1.9593 1.8098 1.8098 1.2727 1.2727 1.4468
1.4120 1.0327 1.0327 0.8257 0.8257 0.8141 0.8141 0.6496 0.6496 0.0531
0.0531 0.6005 0.6005 0.1134 0.2242 0.2242 0.3720 0.3720 0.2289 0.2289
0.4545 0.4545 0.5603 0.5603 0.3831 0.3831 0.3885 0.5378 0.5378 0.5367
0.4899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -351.61950306
-Hartree energ DENC = -2720.50115525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -225.85774680
PAW double counting = 1484896.46070101 -1484343.67080064
entropy T*S EENTRO = -0.01553128
eigenvalues EBANDS = -663.73865251
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.14509916 eV
energy without entropy = 371.16063045 energy(sigma->0) = 371.15027626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 97) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.6231192E+01 (-0.2440619E+01)
number of electron 136.0000054 magnetization -6.5688079
augmentation part -7.8552247 magnetization -5.0747413
Broyden mixing:
rms(total) = 0.24174E+02 rms(broyden)= 0.24174E+02
rms(prec ) = 0.24185E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8579
2.6130 2.6130 2.2937 1.7857 1.7857 1.8442 1.8442 1.2669 1.2669 1.5113
1.4341 1.1083 0.9770 0.7072 0.7072 0.7627 0.7627 0.8296 0.8296 0.0492
0.0492 0.6373 0.6373 0.2075 0.2075 0.2440 0.2440 0.2166 0.4173 0.4173
0.4491 0.4491 0.6060 0.6060 0.4962 0.4962 0.5510 0.5348 0.3695 0.3695
0.3877 0.4468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -351.61950306
-Hartree energ DENC = -2715.41215527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -231.88450601
PAW double counting = 1611911.68622271 -1611358.73414180
entropy T*S EENTRO = -0.01964935
eigenvalues EBANDS = -669.19014781
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 364.91390712 eV
energy without entropy = 364.93355647 energy(sigma->0) = 364.92045690
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 98) ---------------------------------------
eigenvalue-minimisations : 1544
total energy-change (2. order) :-0.6721074E+01 (-0.2709794E+01)
number of electron 136.0000054 magnetization -6.3597054
augmentation part -7.8769645 magnetization -4.9354486
Broyden mixing:
rms(total) = 0.23360E+02 rms(broyden)= 0.23360E+02
rms(prec ) = 0.23374E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8609
2.5444 2.5444 2.2880 1.8716 1.8716 1.7874 1.7874 1.5271 1.2315 1.2315
0.9077 0.9077 1.1826 1.0975 0.9609 0.9609 0.9553 0.7869 0.7869 0.0253
0.0535 0.1089 0.2219 0.2219 0.6684 0.6684 0.2953 0.2953 0.6254 0.6254
0.3954 0.3954 0.5470 0.5470 0.4878 0.4878 0.5520 0.5322 0.3755 0.3755
0.3921 0.4454 0.4454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -351.61950306
-Hartree energ DENC = -2709.06771152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -236.78611925
PAW double counting = 1801811.49295382 -1801258.52761753
entropy T*S EENTRO = -0.02535823
eigenvalues EBANDS = -677.36159855
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 358.19283337 eV
energy without entropy = 358.21819160 energy(sigma->0) = 358.20128611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 99) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.1467219E+01 (-0.1894482E+01)
number of electron 136.0000054 magnetization -6.3161117
augmentation part -7.8681878 magnetization -4.4323003
Broyden mixing:
rms(total) = 0.22806E+02 rms(broyden)= 0.22806E+02
rms(prec ) = 0.22821E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8718
2.4442 2.4442 2.3054 1.9859 1.9859 1.8844 1.8844 1.1772 1.1772 1.3550
1.3550 1.3624 0.9180 0.9180 1.1652 1.0550 0.9359 0.9359 0.0096 0.6692
0.6692 0.0592 0.1127 0.6562 0.6562 0.2446 0.2446 0.2914 0.2914 0.4043
0.4043 0.5692 0.5692 0.4702 0.4702 0.6179 0.6179 0.3571 0.3754 0.3754
0.5265 0.4587 0.4587 0.4912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -351.61950306
-Hartree energ DENC = -2708.66741359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -238.00516756
PAW double counting = 2055589.41091807 -2055036.54168585
entropy T*S EENTRO = -0.01585721
eigenvalues EBANDS = -677.92346369
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 356.72561481 eV
energy without entropy = 356.74147202 energy(sigma->0) = 356.73090055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 100) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.2674555E+01 (-0.1108059E+01)
number of electron 136.0000054 magnetization -6.2718134
augmentation part -7.8652705 magnetization -4.6244915
Broyden mixing:
rms(total) = 0.23639E+02 rms(broyden)= 0.23639E+02
rms(prec ) = 0.23653E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8440
2.5771 2.0407 2.0407 2.1058 1.3778 1.3778 1.6813 1.6813 1.6569 1.2732
1.2732 1.3406 0.8854 0.8854 0.7265 0.7265 0.0312 0.0760 0.6331 0.6331
0.5442 0.5442 0.6801 0.6284 0.6284 0.2088 0.2088 0.3837 0.3837 0.4881
0.4881 0.2857 0.2857 0.3620 0.3620 0.3258 0.5231 0.4877 0.4877 0.4296
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -351.61950306
-Hartree energ DENC = -2707.01453784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -236.36047220
PAW double counting = 2226645.71080931 -2226092.86529100
entropy T*S EENTRO = 0.00116598
eigenvalues EBANDS = -678.53978906
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 359.40016983 eV
energy without entropy = 359.39900385 energy(sigma->0) = 359.39978117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 101) ---------------------------------------
eigenvalue-minimisations : 1520
total energy-change (2. order) : 0.1725833E+02 (-0.1658918E+02)
number of electron 136.0000056 magnetization -6.2877031
augmentation part -7.8378329 magnetization -2.5402462
Broyden mixing:
rms(total) = 0.25839E+02 rms(broyden)= 0.25839E+02
rms(prec ) = 0.25853E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8341
2.5704 2.0503 2.0503 2.1059 1.3327 1.3327 1.6667 1.6667 1.5993 1.4414
1.2525 1.2525 0.8958 0.8958 0.7686 0.7686 0.0509 0.2947 0.2947 0.1269
0.1269 0.6713 0.6713 0.6830 0.6830 0.5791 0.5791 0.4060 0.4060 0.2069
0.4871 0.4871 0.2711 0.3369 0.3369 0.5931 0.3396 0.4036 0.5341 0.4895
0.4895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -351.61950306
-Hartree energ DENC = -2702.19012715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -223.01198628
PAW double counting = 2599167.91943483 -2598615.46092867
entropy T*S EENTRO = 0.00112624
eigenvalues EBANDS = -679.06730747
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 376.65849612 eV
energy without entropy = 376.65736988 energy(sigma->0) = 376.65812071
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 102) ---------------------------------------
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| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
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| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| Error EDDDAV: Call to ZHEGV failed. Returncode = 7 1 8 |
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| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
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