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 2024.08.31 23:59:08
running on 2 total cores
distrk: each k-point on 2 cores, 1 groups
distr: one band on NCORE= 1 cores, 2 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.32 0.75
NPAR = 2
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
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
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 3 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (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 0.883 0.513 0.111- 14 2.33 3 2.36 19 2.37
2 0.877 0.244 0.437- 20 2.34 13 2.35 4 2.36
3 0.145 0.466 0.186- 8 2.32 1 2.36 17 2.36 7 2.53
4 0.128 0.294 0.350- 7 2.32 2 2.36 18 2.38 8 2.44
5 0.836 0.331 0.033- 23 2.33 7 2.36 14 2.37 10 2.38
6 0.935 0.420 0.510- 24 2.34 8 2.34 13 2.37 11 2.40
7 0.090 0.340 0.155- 4 2.32 21 2.33 5 2.36 3 2.53
8 0.176 0.415 0.377- 3 2.32 6 2.34 22 2.38 4 2.44
9 0.819 0.549 0.537- 27 2.33 11 2.37 24 2.46
10 0.781 0.246 0.882- 28 2.33 5 2.38 12 2.41 31 2.52
11 0.068 0.504 0.640- 25 2.11 9 2.37 16 2.38 6 2.40
12 0.038 0.210 0.773- 26 2.35 10 2.41 15 2.52
13 0.897 0.315 0.611- 31 2.33 2 2.35 6 2.37 15 2.40
14 0.864 0.440 0.942- 32 2.33 1 2.33 16 2.34 5 2.37
15 0.158 0.327 0.731- 29 2.36 16 2.39 13 2.40 26 2.47 12 2.52
16 0.114 0.437 0.819- 14 2.34 30 2.37 11 2.38 15 2.39
17 0.393 0.525 0.114- 3 2.36 30 2.38 19 2.41
18 0.377 0.241 0.439- 20 2.32 29 2.36 4 2.38
19 0.633 0.461 0.197- 24 2.35 1 2.37 23 2.40 17 2.41
20 0.623 0.293 0.357- 18 2.32 23 2.33 2 2.34
21 0.342 0.337 0.034- 7 2.33 30 2.37 23 2.37 26 2.39
22 0.420 0.433 0.509- 25 2.14 24 2.34 8 2.38 29 2.39
23 0.594 0.341 0.161- 5 2.33 20 2.33 21 2.37 19 2.40
24 0.683 0.460 0.411- 22 2.34 6 2.34 19 2.35 9 2.46
25 0.313 0.528 0.564- 36 1.72 11 2.11 22 2.14 27 2.57
26 0.277 0.249 0.889- 12 2.35 21 2.39 28 2.39 15 2.47
27 0.603 0.528 0.683- 9 2.33 32 2.34 25 2.57
28 0.529 0.212 0.779- 10 2.33 26 2.39 31 2.52
29 0.402 0.322 0.599- 15 2.36 18 2.36 31 2.37 22 2.39
30 0.363 0.447 0.947- 32 2.34 16 2.37 21 2.37 17 2.38
31 0.647 0.328 0.732- 13 2.33 29 2.37 32 2.37 28 2.52 10 2.52
32 0.612 0.437 0.822- 14 2.33 27 2.34 30 2.34 31 2.37
33 0.660 0.658 0.728-
34 0.585 0.661 0.518-
35 0.342 0.630 0.518- 36 1.08
36 0.433 0.602 0.575- 35 1.08 25 1.72
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)
0.883416540 0.513299740 0.110782080
0.877234850 0.243843290 0.436710940
0.145071060 0.465944780 0.185792090
0.128272840 0.293613330 0.349741150
0.835744830 0.330935130 0.032828250
0.934895530 0.420343730 0.509578160
0.090362230 0.340443440 0.154676200
0.176467610 0.415310970 0.377397390
0.819388200 0.549132920 0.536814570
0.781244070 0.245897530 0.881927000
0.067573550 0.504417360 0.639567870
0.038465000 0.209858110 0.772781170
0.897205430 0.314634040 0.611127260
0.863876200 0.439900740 0.942449500
0.158249020 0.327199120 0.731259470
0.113815170 0.437065290 0.819134230
0.392737080 0.525127290 0.113783280
0.377283450 0.241092320 0.439007800
0.632855990 0.461004320 0.196910990
0.623204800 0.293054110 0.356728940
0.341804400 0.337037460 0.034320910
0.420482760 0.432547490 0.509044720
0.593896070 0.341275140 0.161194990
0.682915130 0.459717720 0.410597620
0.313075080 0.528419550 0.563512000
0.276554540 0.249348880 0.888779540
0.602798130 0.527912650 0.683055480
0.529200710 0.211645770 0.778805980
0.402030650 0.322049470 0.598884290
0.363044750 0.447163400 0.946833960
0.647079720 0.328223970 0.731508020
0.611842080 0.437169890 0.822487040
0.659748840 0.658195300 0.727710080
0.585484260 0.661137360 0.518454020
0.342386410 0.629551890 0.517794830
0.433204910 0.601989310 0.574702810
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
36 36
----------------------------------------------------------------------------------------
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= 106
number of dos NEDOS = 301 number of ions NIONS = 36
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 207360
max r-space proj IRMAX = 2432 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 3 1
NGX,Y,Z is equivalent to a cutoff of 8.68, 8.12, 8.28 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.23, 16.57 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 12.50 32.07 17.67*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 627.1 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.134E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 1.00 14.00
Ionic Valenz
ZVAL = 4.00 1.00 5.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.32 0.75
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 136.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.24E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 45.36 306.10
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 38
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)
0.88341654 0.51329974 0.11078208
0.87723485 0.24384329 0.43671094
0.14507106 0.46594478 0.18579209
0.12827284 0.29361333 0.34974115
0.83574483 0.33093513 0.03282825
0.93489553 0.42034373 0.50957816
0.09036223 0.34044344 0.15467620
0.17646761 0.41531097 0.37739739
0.81938820 0.54913292 0.53681457
0.78124407 0.24589753 0.88192700
0.06757355 0.50441736 0.63956787
0.03846500 0.20985811 0.77278117
0.89720543 0.31463404 0.61112726
0.86387620 0.43990074 0.94244950
0.15824902 0.32719912 0.73125947
0.11381517 0.43706529 0.81913423
0.39273708 0.52512729 0.11378328
0.37728345 0.24109232 0.43900780
0.63285599 0.46100432 0.19691099
0.62320480 0.29305411 0.35672894
0.34180440 0.33703746 0.03432091
0.42048276 0.43254749 0.50904472
0.59389607 0.34127514 0.16119499
0.68291513 0.45971772 0.41059762
0.31307508 0.52841955 0.56351200
0.27655454 0.24934888 0.88877954
0.60279813 0.52791265 0.68305548
0.52920071 0.21164577 0.77880598
0.40203065 0.32204947 0.59888429
0.36304475 0.44716340 0.94683396
0.64707972 0.32822397 0.73150802
0.61184208 0.43716989 0.82248704
0.65974884 0.65819530 0.72771008
0.58548426 0.66113736 0.51845402
0.34238641 0.62955189 0.51779483
0.43320491 0.60198931 0.57470281
position of ions in cartesian coordinates (Angst):
6.76970929 10.09306412 1.20057420
6.72233838 4.79471500 4.73275000
1.11169404 9.16191880 2.01347719
0.98296760 5.77334827 3.79023578
6.40439621 6.50721055 0.35576828
7.16419794 8.26526080 5.52243101
0.69245480 6.69417341 1.67626620
1.35228894 8.16630113 4.08995364
6.27905372 10.79765552 5.81759907
5.98675143 4.83510772 9.55767220
0.51782287 9.91840899 6.93116329
0.29476114 4.12646100 8.37483046
6.87537493 6.18668059 6.62294501
6.61996971 8.64981224 10.21357027
1.21267807 6.43374902 7.92484900
0.87217703 8.59405850 8.87717063
3.00958352 10.32563042 1.23309899
2.89116081 4.74062240 4.75764167
4.84963874 9.06477404 2.13397560
4.77568070 5.76235227 3.86596427
2.61928130 6.62720128 0.37194463
3.22220144 8.50522455 5.51664998
4.55108497 6.71052721 1.74691202
5.23324693 9.03947550 4.44975316
2.39912565 10.39036645 6.10692606
2.11926510 4.90297196 9.63193496
4.61930235 10.38039923 7.40244983
4.05531796 4.16161194 8.44012289
3.08080107 6.33249093 6.49026476
2.78204822 8.79261865 10.26108580
4.95863660 6.45390074 7.92754260
4.68860704 8.59611526 8.91350590
5.05572134 12.94216000 7.88638334
4.48662443 13.00001002 5.61862101
2.62374130 12.37894177 5.61147720
3.31969255 11.83697600 6.22820377
--------------------------------------------------------------------------------------------------------
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 357750. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3911. kBytes
fftplans : 29182. kBytes
grid : 90808. kBytes
one-center: 221. kBytes
wavefun : 203628. 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 36.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2315
Maximum index for augmentation-charges 2074 (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 : 1696
total energy-change (2. order) : 0.5769246E+03 (-0.3889852E+04)
number of electron 136.0000000 magnetization 36.0000000
augmentation part 136.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8729.43542263
-Hartree energ DENC = -11877.65937947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -270.61615519
PAW double counting = 3027.27271826 -2465.30175395
entropy T*S EENTRO = 0.01054015
eigenvalues EBANDS = -191.06385704
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 576.92457888 eV
energy without entropy = 576.91403874 energy(sigma->0) = 576.92106550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2312
total energy-change (2. order) :-0.6726939E+03 (-0.6389589E+03)
number of electron 136.0000000 magnetization 36.0000000
augmentation part 136.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8729.43542263
-Hartree energ DENC = -11877.65937947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -270.61615519
PAW double counting = 3027.27271826 -2465.30175395
entropy T*S EENTRO = -0.00939492
eigenvalues EBANDS = -863.73777461
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.76927376 eV
energy without entropy = -95.75987883 energy(sigma->0) = -95.76614212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) :-0.6912314E+02 (-0.6706107E+02)
number of electron 136.0000000 magnetization 36.0000000
augmentation part 136.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8729.43542263
-Hartree energ DENC = -11877.65937947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -270.61615519
PAW double counting = 3027.27271826 -2465.30175395
entropy T*S EENTRO = 0.00097098
eigenvalues EBANDS = -932.87128178
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -164.89241502 eV
energy without entropy = -164.89338600 energy(sigma->0) = -164.89273868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2336
total energy-change (2. order) :-0.3175560E+01 (-0.3150339E+01)
number of electron 136.0000000 magnetization 36.0000000
augmentation part 136.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8729.43542263
-Hartree energ DENC = -11877.65937947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -270.61615519
PAW double counting = 3027.27271826 -2465.30175395
entropy T*S EENTRO = 0.00484047
eigenvalues EBANDS = -936.05071144
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.06797519 eV
energy without entropy = -168.07281566 energy(sigma->0) = -168.06958868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2336
total energy-change (2. order) :-0.1432853E+00 (-0.1432124E+00)
number of electron 136.0000019 magnetization 31.6163892
augmentation part -7.4041475 magnetization 25.1283684
Broyden mixing:
rms(total) = 0.25185E+01 rms(broyden)= 0.25183E+01
rms(prec ) = 0.26398E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8729.43542263
-Hartree energ DENC = -11877.65937947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -270.61615519
PAW double counting = 3027.27271826 -2465.30175395
entropy T*S EENTRO = 0.00501811
eigenvalues EBANDS = -936.19417443
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.21126054 eV
energy without entropy = -168.21627865 energy(sigma->0) = -168.21293324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) : 0.2250588E+02 (-0.5322318E+01)
number of electron 136.0000014 magnetization 27.3260585
augmentation part -7.5009130 magnetization 20.8709202
Broyden mixing:
rms(total) = 0.15963E+01 rms(broyden)= 0.15960E+01
rms(prec ) = 0.16832E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9616
0.9616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8729.43542263
-Hartree energ DENC = -11963.98812196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.88565407
PAW double counting = 6070.66742512 -5510.48666922
entropy T*S EENTRO = 0.00798200
eigenvalues EBANDS = -842.30280477
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -145.70537678 eV
energy without entropy = -145.71335878 energy(sigma->0) = -145.70803745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.3870627E+01 (-0.1636745E+01)
number of electron 136.0000016 magnetization 23.4113747
augmentation part -7.4689664 magnetization 15.5852609
Broyden mixing:
rms(total) = 0.10625E+01 rms(broyden)= 0.10624E+01
rms(prec ) = 0.11260E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0252
1.3994 0.6511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8729.43542263
-Hartree energ DENC = -12021.72262542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -248.67525928
PAW double counting = 9184.41238751 -8625.27027013
entropy T*S EENTRO = -0.01204325
eigenvalues EBANDS = -784.84940560
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.83475006 eV
energy without entropy = -141.82270681 energy(sigma->0) = -141.83073565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1841307E+01 (-0.1041220E+01)
number of electron 136.0000016 magnetization 19.4970684
augmentation part -7.4028276 magnetization 12.3003337
Broyden mixing:
rms(total) = 0.69508E+00 rms(broyden)= 0.69506E+00
rms(prec ) = 0.72053E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2250
2.1821 0.8729 0.6199
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8729.43542263
-Hartree energ DENC = -12062.22242967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -248.38460351
PAW double counting = 11632.70376616 -11074.19805875
entropy T*S EENTRO = -0.03145472
eigenvalues EBANDS = -745.82574286
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.67605723 eV
energy without entropy = -143.64460251 energy(sigma->0) = -143.66557232
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2690
total energy-change (2. order) :-0.1513042E+04 (-0.1440068E+04)
number of electron 135.9999977 magnetization 19.5025380
augmentation part -7.2398637 magnetization 13.1969278
Broyden mixing:
rms(total) = 0.70171E+01 rms(broyden)= 0.69015E+01
rms(prec ) = 0.72512E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9236
2.1984 0.8770 0.6109 0.0081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8729.43542263
-Hartree energ DENC = -12090.31382024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -248.14564079
PAW double counting = 13335.88767274 -12777.78536761
entropy T*S EENTRO = -0.01513152
eigenvalues EBANDS = -2230.62785797
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1656.71767927 eV
energy without entropy = -1656.70254775 energy(sigma->0) = -1656.71263543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2296
total energy-change (2. order) : 0.1519478E+04 (-0.3890031E+03)
number of electron 136.0000011 magnetization 17.8105308
augmentation part -7.3983682 magnetization 12.0263446
Broyden mixing:
rms(total) = 0.12543E+01 rms(broyden)= 0.73739E+00
rms(prec ) = 0.78184E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8503
2.4255 0.9249 0.4489 0.4489 0.0034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8729.43542263
-Hartree energ DENC = -12090.73238134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -241.82567496
PAW double counting = 13323.01075156 -12764.82163885
entropy T*S EENTRO = 0.00133564
eigenvalues EBANDS = -717.15488420
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.24002604 eV
energy without entropy = -137.24136168 energy(sigma->0) = -137.24047125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2292
total energy-change (2. order) :-0.8831030E+01 (-0.8375810E+00)
number of electron 136.0000015 magnetization 14.7496430
augmentation part -7.3820035 magnetization 8.3729760
Broyden mixing:
rms(total) = 0.51587E+00 rms(broyden)= 0.47413E+00
rms(prec ) = 0.48286E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9124
2.6277 1.1525 0.7620 0.5561 0.3728 0.0034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8729.43542263
-Hartree energ DENC = -12102.36035791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -247.69928270
PAW double counting = 13887.67050037 -13329.56829882
entropy T*S EENTRO = -0.00768525
eigenvalues EBANDS = -708.38839735
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -146.07105554 eV
energy without entropy = -146.06337029 energy(sigma->0) = -146.06849379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.7451358E+01 (-0.2442123E+00)
number of electron 136.0000015 magnetization 10.6673227
augmentation part -7.3656618 magnetization 5.0993524
Broyden mixing:
rms(total) = 0.38858E+00 rms(broyden)= 0.38639E+00
rms(prec ) = 0.39463E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0324
2.8969 1.8180 0.9620 0.6254 0.4606 0.4606 0.0034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8729.43542263
-Hartree energ DENC = -12109.44773599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.62270499
PAW double counting = 13881.36402079 -13323.08148132
entropy T*S EENTRO = 0.01823881
eigenvalues EBANDS = -704.03521689
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -153.52241347 eV
energy without entropy = -153.54065228 energy(sigma->0) = -153.52849307
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.6900620E+01 (-0.3884975E+00)
number of electron 136.0000015 magnetization 7.0327948
augmentation part -7.3653070 magnetization 2.3483773
Broyden mixing:
rms(total) = 0.25720E+00 rms(broyden)= 0.25705E+00
rms(prec ) = 0.26893E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2755
4.2722 2.4514 0.9808 0.9808 0.6165 0.4496 0.4496 0.0034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8729.43542263
-Hartree energ DENC = -12113.91479058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.93318798
PAW double counting = 13611.62344887 -13053.11613894
entropy T*S EENTRO = 0.02166197
eigenvalues EBANDS = -702.38649262
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -160.42303317 eV
energy without entropy = -160.44469514 energy(sigma->0) = -160.43025383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2090
total energy-change (2. order) :-0.6068196E+01 (-0.5079085E+00)
number of electron 136.0000016 magnetization 6.2641885
augmentation part -7.3670203 magnetization 2.7914381
Broyden mixing:
rms(total) = 0.21704E+00 rms(broyden)= 0.21693E+00
rms(prec ) = 0.23631E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2752
4.6687 2.5638 1.0650 1.0650 0.6648 0.4314 0.5074 0.5074 0.0034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8729.43542263
-Hartree energ DENC = -12112.10633837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -260.61344825
PAW double counting = 13180.69169278 -12622.08103985
entropy T*S EENTRO = -0.00161798
eigenvalues EBANDS = -706.66294346
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -166.49122901 eV
energy without entropy = -166.48961103 energy(sigma->0) = -166.49068968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.8230175E+00 (-0.2824997E+00)
number of electron 136.0000014 magnetization 5.0340445
augmentation part -7.3571994 magnetization 1.8652967
Broyden mixing:
rms(total) = 0.15503E+00 rms(broyden)= 0.15497E+00
rms(prec ) = 0.16765E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3013
5.3776 2.6282 1.0118 0.9643 0.9643 0.7112 0.4670 0.4670 0.4186 0.0034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8729.43542263
-Hartree energ DENC = -12106.01154085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -261.52176964
PAW double counting = 12980.17709026 -12421.63626074
entropy T*S EENTRO = -0.00011156
eigenvalues EBANDS = -712.60412009
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -167.31424650 eV
energy without entropy = -167.31413494 energy(sigma->0) = -167.31420931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2036
total energy-change (2. order) :-0.8059275E+00 (-0.2441999E+00)
number of electron 136.0000014 magnetization 3.9268371
augmentation part -7.3573285 magnetization 1.2817859
Broyden mixing:
rms(total) = 0.12815E+00 rms(broyden)= 0.12810E+00
rms(prec ) = 0.14019E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3745
6.2465 2.5490 1.4878 1.0116 1.0116 0.6949 0.6949 0.4315 0.4941 0.4941
0.0034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8729.43542263
-Hartree energ DENC = -12100.39176218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -262.44725370
PAW double counting = 12841.71469156 -12282.92556554
entropy T*S EENTRO = -0.00193383
eigenvalues EBANDS = -718.35081648
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.12017405 eV
energy without entropy = -168.11824022 energy(sigma->0) = -168.11952944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2224
total energy-change (2. order) :-0.1091446E+01 (-0.1689138E+00)
number of electron 136.0000014 magnetization 3.1184790
augmentation part -7.3693585 magnetization 1.0254450
Broyden mixing:
rms(total) = 0.11822E+00 rms(broyden)= 0.11814E+00
rms(prec ) = 0.12863E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4109
6.9793 2.4809 1.9499 1.0492 1.0492 0.8102 0.6287 0.4472 0.4472 0.5431
0.5431 0.0034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8729.43542263
-Hartree energ DENC = -12094.82414417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -263.05572927
PAW double counting = 12831.78366359 -12273.02572668
entropy T*S EENTRO = -0.00500355
eigenvalues EBANDS = -724.36714609
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.21162006 eV
energy without entropy = -169.20661650 energy(sigma->0) = -169.20995221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2098
total energy-change (2. order) :-0.3436102E+00 (-0.3685649E-01)
number of electron 136.0000014 magnetization 2.6899001
augmentation part -7.3685863 magnetization 1.0558808
Broyden mixing:
rms(total) = 0.94437E-01 rms(broyden)= 0.94432E-01
rms(prec ) = 0.10290E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3785
7.2371 2.4669 1.6965 1.2011 1.2011 0.6799 0.6799 0.6780 0.6780 0.4345
0.4821 0.4821 0.0034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8729.43542263
-Hartree energ DENC = -12087.68600841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -263.45529226
PAW double counting = 12750.56483472 -12191.80212706
entropy T*S EENTRO = -0.00488887
eigenvalues EBANDS = -731.45421451
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.55523027 eV
energy without entropy = -169.55034140 energy(sigma->0) = -169.55360065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1914
total energy-change (2. order) : 0.5696029E+00 (-0.6168501E+00)
number of electron 136.0000013 magnetization 2.6082243
augmentation part -7.3629350 magnetization 1.2561999
Broyden mixing:
rms(total) = 0.11313E+00 rms(broyden)= 0.11307E+00
rms(prec ) = 0.12465E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2910
7.2556 2.4365 1.6308 1.2628 1.2628 0.6577 0.6577 0.6768 0.6768 0.4330
0.4809 0.4809 0.0034 0.1585
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8729.43542263
-Hartree energ DENC = -12084.63806967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -263.63086689
PAW double counting = 12743.42454078 -12184.65470209
entropy T*S EENTRO = -0.00222813
eigenvalues EBANDS = -733.76676745
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.98562733 eV
energy without entropy = -168.98339920 energy(sigma->0) = -168.98488462
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2086
total energy-change (2. order) :-0.7764241E+00 (-0.1749496E+00)
number of electron 136.0000014 magnetization 2.5244677
augmentation part -7.3675262 magnetization 1.2432684
Broyden mixing:
rms(total) = 0.96247E-01 rms(broyden)= 0.96140E-01
rms(prec ) = 0.10500E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2169
7.2616 2.4392 1.6178 1.2722 1.2722 0.6662 0.6662 0.6759 0.6759 0.4777
0.4777 0.4292 0.0034 0.1592 0.1592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8729.43542263
-Hartree energ DENC = -12084.38887976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -263.66395993
PAW double counting = 12760.48602999 -12201.72028954
entropy T*S EENTRO = -0.00078210
eigenvalues EBANDS = -734.75663617
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.76205139 eV
energy without entropy = -169.76126929 energy(sigma->0) = -169.76179069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) :-0.4296402E-01 (-0.2110191E-01)
number of electron 136.0000014 magnetization 2.4255218
augmentation part -7.3641266 magnetization 1.2034046
Broyden mixing:
rms(total) = 0.87016E-01 rms(broyden)= 0.87010E-01
rms(prec ) = 0.96168E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2345
7.3401 2.4762 1.7668 1.1700 1.1700 0.9768 0.9768 0.7175 0.6147 0.5390
0.5390 0.4501 0.4501 0.3766 0.0034 0.1845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8729.43542263
-Hartree energ DENC = -12083.47086049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -263.69775980
PAW double counting = 12756.45493719 -12197.68948659
entropy T*S EENTRO = 0.00014944
eigenvalues EBANDS = -735.68446128
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.80501541 eV
energy without entropy = -169.80516485 energy(sigma->0) = -169.80506523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2320
total energy-change (2. order) :-0.3623225E-01 (-0.2040888E-02)
number of electron 136.0000014 magnetization 2.1438923
augmentation part -7.3648787 magnetization 0.9984880
Broyden mixing:
rms(total) = 0.85516E-01 rms(broyden)= 0.85513E-01
rms(prec ) = 0.94422E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3293
7.6658 1.9408 1.9408 2.3376 2.0289 1.0183 1.0183 0.7815 0.6420 0.6420
0.6002 0.5216 0.4989 0.4365 0.0034 0.3253 0.1966
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8729.43542263
-Hartree energ DENC = -12082.14147303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -263.73864155
PAW double counting = 12749.89981290 -12191.13455275
entropy T*S EENTRO = 0.00121901
eigenvalues EBANDS = -737.01007837
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.84124766 eV
energy without entropy = -169.84246668 energy(sigma->0) = -169.84165400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.1274469E+00 (-0.7141532E-02)
number of electron 136.0000014 magnetization 1.5102845
augmentation part -7.3666644 magnetization 0.5381157
Broyden mixing:
rms(total) = 0.79585E-01 rms(broyden)= 0.79575E-01
rms(prec ) = 0.88127E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4154
8.4164 2.6093 2.6093 2.2680 1.9870 0.8898 0.8898 0.9418 0.9418 0.8271
0.0034 0.6260 0.4940 0.4940 0.4550 0.4428 0.3880 0.1945
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8729.43542263
-Hartree energ DENC = -12078.89556582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -263.87808671
PAW double counting = 12757.20848787 -12198.44074997
entropy T*S EENTRO = 0.00274941
eigenvalues EBANDS = -740.24799543
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.96869453 eV
energy without entropy = -169.97144395 energy(sigma->0) = -169.96961100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.2248624E+00 (-0.1890280E-01)
number of electron 136.0000014 magnetization 1.0496892
augmentation part -7.3717735 magnetization 0.3440843
Broyden mixing:
rms(total) = 0.68963E-01 rms(broyden)= 0.68920E-01
rms(prec ) = 0.72592E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4221
8.9557 2.3301 2.3301 2.3935 2.3935 1.2276 1.1320 0.8851 0.8851 0.0034
0.7676 0.5501 0.5501 0.6003 0.5395 0.4859 0.4356 0.3604 0.1948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8729.43542263
-Hartree energ DENC = -12071.03121242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.16622634
PAW double counting = 12755.17336037 -12196.40287061
entropy T*S EENTRO = 0.00010186
eigenvalues EBANDS = -748.04917589
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.19355693 eV
energy without entropy = -170.19365879 energy(sigma->0) = -170.19359088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) :-0.1186148E+00 (-0.1031390E-01)
number of electron 136.0000014 magnetization 1.1838975
augmentation part -7.3734467 magnetization 0.6193724
Broyden mixing:
rms(total) = 0.59172E-01 rms(broyden)= 0.59137E-01
rms(prec ) = 0.61757E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3751
8.8766 2.3772 2.3772 2.3049 2.3049 1.1573 1.1573 0.8285 0.8285 0.8383
0.6894 0.6894 0.0034 0.5937 0.5037 0.5037 0.4615 0.4383 0.3736 0.1948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8729.43542263
-Hartree energ DENC = -12066.18446172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.38286617
PAW double counting = 12756.21298870 -12197.45387189
entropy T*S EENTRO = 0.00037444
eigenvalues EBANDS = -752.78680123
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.31217176 eV
energy without entropy = -170.31254619 energy(sigma->0) = -170.31229657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.6579284E-01 (-0.2793503E-02)
number of electron 136.0000014 magnetization 1.1267065
augmentation part -7.3683993 magnetization 0.4945855
Broyden mixing:
rms(total) = 0.44565E-01 rms(broyden)= 0.44560E-01
rms(prec ) = 0.49796E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3959
8.8630 2.6075 2.6075 2.3620 2.3620 1.3900 0.9397 0.9397 1.0358 0.8258
0.8258 0.8096 0.0034 0.6105 0.6105 0.5274 0.5274 0.4674 0.4391 0.3645
0.1948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8729.43542263
-Hartree energ DENC = -12068.01411205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.44682382
PAW double counting = 12749.64464056 -12190.89912380
entropy T*S EENTRO = 0.00263125
eigenvalues EBANDS = -750.94764286
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.37796459 eV
energy without entropy = -170.38059584 energy(sigma->0) = -170.37884168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.2064131E+00 (-0.4731641E-02)
number of electron 136.0000014 magnetization 0.7530364
augmentation part -7.3674329 magnetization 0.1221279
Broyden mixing:
rms(total) = 0.54341E-01 rms(broyden)= 0.54334E-01
rms(prec ) = 0.62615E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4405
9.3602 2.8658 2.8658 2.4023 2.4023 1.5837 1.0186 1.0186 0.8941 0.8941
0.9481 0.9481 0.0034 0.6669 0.6499 0.6499 0.5261 0.5261 0.4679 0.4385
0.3657 0.1948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8729.43542263
-Hartree energ DENC = -12065.99015643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.64061753
PAW double counting = 12757.18142459 -12198.44251643
entropy T*S EENTRO = 0.00334865
eigenvalues EBANDS = -752.97832668
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.58437771 eV
energy without entropy = -170.58772636 energy(sigma->0) = -170.58549393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.9833712E-01 (-0.4610242E-02)
number of electron 136.0000014 magnetization 0.6486989
augmentation part -7.3718697 magnetization 0.1411441
Broyden mixing:
rms(total) = 0.41571E-01 rms(broyden)= 0.41553E-01
rms(prec ) = 0.44045E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4366
9.5046 3.2001 3.2001 2.0626 2.0626 1.6167 1.6167 0.9128 0.9128 0.9431
0.9431 0.0034 0.7751 0.7751 0.7604 0.6286 0.6062 0.5257 0.5257 0.4689
0.4383 0.3655 0.1948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8729.43542263
-Hartree energ DENC = -12059.96023369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.84482402
PAW double counting = 12758.12082368 -12199.38345860
entropy T*S EENTRO = 0.00089732
eigenvalues EBANDS = -758.89838565
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.68271483 eV
energy without entropy = -170.68361215 energy(sigma->0) = -170.68301394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.1118864E+00 (-0.1878143E-02)
number of electron 136.0000014 magnetization 0.5531450
augmentation part -7.3723798 magnetization 0.0676459
Broyden mixing:
rms(total) = 0.40381E-01 rms(broyden)= 0.40375E-01
rms(prec ) = 0.43076E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4789
9.5346 4.7267 2.3826 2.3826 2.1099 2.1099 1.6960 1.0735 1.0735 0.8233
0.8233 0.8528 0.8528 0.0034 0.6766 0.6766 0.5846 0.5846 0.5300 0.5300
0.4680 0.4384 0.3657 0.1948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8729.43542263
-Hartree energ DENC = -12058.49337979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.97088531
PAW double counting = 12759.11217507 -12200.37763628
entropy T*S EENTRO = 0.00106326
eigenvalues EBANDS = -760.34840426
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.79460120 eV
energy without entropy = -170.79566446 energy(sigma->0) = -170.79495562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.1513266E+00 (-0.1393722E-02)
number of electron 136.0000014 magnetization 0.6189597
augmentation part -7.3718314 magnetization 0.1547302
Broyden mixing:
rms(total) = 0.39291E-01 rms(broyden)= 0.39288E-01
rms(prec ) = 0.42391E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4826
9.2478 5.2339 2.5447 2.5447 2.1805 2.1805 1.6190 1.1210 1.1210 0.8716
0.8716 0.8368 0.8368 0.0034 0.7193 0.7193 0.6617 0.6617 0.5274 0.5274
0.5675 0.4688 0.4383 0.3656 0.1948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8729.43542263
-Hartree energ DENC = -12056.35614891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.15733032
PAW double counting = 12747.50321501 -12188.77590932
entropy T*S EENTRO = 0.00080410
eigenvalues EBANDS = -762.44302447
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.94592778 eV
energy without entropy = -170.94673189 energy(sigma->0) = -170.94619582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.2648633E-01 (-0.8455596E-03)
number of electron 136.0000014 magnetization 0.6132269
augmentation part -7.3690606 magnetization 0.1050985
Broyden mixing:
rms(total) = 0.42330E-01 rms(broyden)= 0.42326E-01
rms(prec ) = 0.48847E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4477
9.1436 5.3912 2.7288 2.7288 2.0266 2.0266 1.3697 1.3697 1.2204 0.8075
0.8075 0.8659 0.8659 0.0034 0.6794 0.6794 0.7421 0.7040 0.5274 0.5274
0.5714 0.4697 0.4381 0.1948 0.3657 0.3855
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8729.43542263
-Hartree energ DENC = -12056.87665748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.18709293
PAW double counting = 12741.50633067 -12182.77486579
entropy T*S EENTRO = 0.00119446
eigenvalues EBANDS = -761.92378915
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.97241412 eV
energy without entropy = -170.97360857 energy(sigma->0) = -170.97281227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.4060642E-01 (-0.1025277E-02)
number of electron 136.0000014 magnetization 0.5880285
augmentation part -7.3688634 magnetization 0.0776989
Broyden mixing:
rms(total) = 0.29039E-01 rms(broyden)= 0.29033E-01
rms(prec ) = 0.33120E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4295
9.1121 5.7776 2.6658 2.6658 2.0113 2.0113 1.4779 1.3066 1.3066 0.8689
0.8689 0.7029 0.7029 0.0034 0.8579 0.6119 0.6119 0.6899 0.6218 0.6218
0.5310 0.5310 0.5702 0.4684 0.4383 0.3656 0.1948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8729.43542263
-Hartree energ DENC = -12056.42751228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.19602772
PAW double counting = 12743.00353009 -12184.27211386
entropy T*S EENTRO = 0.00042440
eigenvalues EBANDS = -762.32257443
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.93180769 eV
energy without entropy = -170.93223209 energy(sigma->0) = -170.93194916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) : 0.1299770E+00 (-0.7941251E-02)
number of electron 136.0000014 magnetization 0.5803380
augmentation part -7.3683857 magnetization 0.0714889
Broyden mixing:
rms(total) = 0.25523E-01 rms(broyden)= 0.25469E-01
rms(prec ) = 0.27400E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3936
9.1636 5.8693 2.6223 2.6223 2.0483 2.0483 1.3930 1.3930 1.2355 0.8027
0.8027 0.8348 0.8348 0.8724 0.0034 0.5203 0.5203 0.6397 0.6397 0.6144
0.6144 0.5323 0.5323 0.4678 0.4385 0.3657 0.1948 0.3942
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8729.43542263
-Hartree energ DENC = -12055.93143756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.20528830
PAW double counting = 12748.96651647 -12190.22903977
entropy T*S EENTRO = -0.00016990
eigenvalues EBANDS = -762.68487773
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.80183068 eV
energy without entropy = -170.80166078 energy(sigma->0) = -170.80177405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1862
total energy-change (2. order) :-0.1668893E+00 (-0.9354605E-02)
number of electron 136.0000014 magnetization 0.5369040
augmentation part -7.3702796 magnetization 0.0340779
Broyden mixing:
rms(total) = 0.33843E-01 rms(broyden)= 0.33805E-01
rms(prec ) = 0.37306E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4330
8.8507 7.2694 2.8864 2.8864 2.0437 2.0437 1.7455 1.1681 1.1681 0.7628
0.7628 0.8471 0.8471 0.9359 0.9359 0.0034 0.7132 0.7132 0.6272 0.5919
0.5919 0.5267 0.5267 0.4683 0.4384 0.3656 0.1948 0.3217 0.3217
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8729.43542263
-Hartree energ DENC = -12055.87550429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.20641463
PAW double counting = 12749.50881100 -12190.77110598
entropy T*S EENTRO = 0.00023034
eigenvalues EBANDS = -762.90720249
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.96871994 eV
energy without entropy = -170.96895028 energy(sigma->0) = -170.96879672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.2176505E-01 (-0.5926311E-03)
number of electron 136.0000014 magnetization 0.5137638
augmentation part -7.3714751 magnetization 0.0216897
Broyden mixing:
rms(total) = 0.34505E-01 rms(broyden)= 0.34501E-01
rms(prec ) = 0.36753E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4479
8.6375 8.6375 2.8529 2.8529 2.1201 2.1201 1.9095 1.1520 1.0859 1.0859
0.7718 0.7718 0.8658 0.8658 0.0034 0.7386 0.7386 0.7758 0.6482 0.6482
0.5240 0.5240 0.5403 0.4731 0.3657 0.4366 0.4263 0.1948 0.3342 0.3342
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8729.43542263
-Hartree energ DENC = -12054.64489074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.23432980
PAW double counting = 12746.24951588 -12187.51194960
entropy T*S EENTRO = -0.00088482
eigenvalues EBANDS = -764.13041203
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.99048499 eV
energy without entropy = -170.98960017 energy(sigma->0) = -170.99019005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.2402805E-03 (-0.1006988E-03)
number of electron 136.0000014 magnetization 0.5088828
augmentation part -7.3718864 magnetization 0.0236062
Broyden mixing:
rms(total) = 0.33851E-01 rms(broyden)= 0.33850E-01
rms(prec ) = 0.35960E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4636
9.0536 9.0536 2.8259 2.8259 2.1182 2.1182 1.9864 1.4416 0.9945 0.9945
0.7696 0.7696 0.8988 0.8988 0.8798 0.8798 0.0034 0.7482 0.6528 0.6528
0.4967 0.4967 0.5795 0.5262 0.5262 0.4684 0.4384 0.3656 0.1948 0.3571
0.3571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8729.43542263
-Hartree energ DENC = -12054.18665603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.24334937
PAW double counting = 12747.57194754 -12188.83529148
entropy T*S EENTRO = -0.00114727
eigenvalues EBANDS = -764.57869478
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.99072527 eV
energy without entropy = -170.98957800 energy(sigma->0) = -170.99034285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.3282778E+00 (-0.6742606E-01)
number of electron 136.0000014 magnetization 0.5079863
augmentation part -7.3698694 magnetization 0.0305355
Broyden mixing:
rms(total) = 0.56940E-01 rms(broyden)= 0.56834E-01
rms(prec ) = 0.62548E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4189
9.0606 9.0606 2.8295 2.8295 2.1184 2.1184 1.9754 1.4459 0.9936 0.9936
0.7692 0.7692 0.8982 0.8982 0.8814 0.8814 0.0034 0.7503 0.6526 0.6526
0.4991 0.4991 0.5262 0.5262 0.5769 0.4685 0.4384 0.3656 0.1948 0.3540
0.3540 0.0194
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8729.43542263
-Hartree energ DENC = -12054.04133305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.24850100
PAW double counting = 12746.19039516 -12187.46913106
entropy T*S EENTRO = -0.00254468
eigenvalues EBANDS = -764.37379894
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.66244744 eV
energy without entropy = -170.65990276 energy(sigma->0) = -170.66159922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.2955174E+00 (-0.2958337E-01)
number of electron 136.0000014 magnetization 0.5109543
augmentation part -7.3719871 magnetization 0.0269551
Broyden mixing:
rms(total) = 0.26848E-01 rms(broyden)= 0.26736E-01
rms(prec ) = 0.28207E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3977
9.1339 9.1339 2.8985 2.8985 2.1253 2.1253 1.9236 1.4580 1.0460 1.0460
0.9803 0.8960 0.8960 0.7653 0.7653 0.8049 0.0034 0.6466 0.6466 0.6523
0.4961 0.4961 0.5676 0.5265 0.5265 0.4677 0.4376 0.4518 0.3657 0.1948
0.2442 0.2442 0.2604
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8729.43542263
-Hartree energ DENC = -12054.01499842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.24945498
PAW double counting = 12744.85138113 -12186.11524933
entropy T*S EENTRO = -0.00126446
eigenvalues EBANDS = -764.71084492
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.95796488 eV
energy without entropy = -170.95670042 energy(sigma->0) = -170.95754339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) : 0.6092575E+00 (-0.5528839E+00)
number of electron 136.0000013 magnetization 0.5118642
augmentation part -7.3677685 magnetization 0.0041914
Broyden mixing:
rms(total) = 0.10696E+00 rms(broyden)= 0.10687E+00
rms(prec ) = 0.11512E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3654
9.1250 9.1250 2.8933 2.8933 2.1253 2.1253 1.9851 1.4131 1.0487 1.0487
0.9046 0.9046 0.7662 0.7662 0.9070 0.9070 0.6640 0.6640 0.6067 0.6067
0.5430 0.5430 0.5390 0.5390 0.0034 0.4667 0.4387 0.2895 0.2895 0.3656
0.0941 0.1948 0.3180 0.3180
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8729.43542263
-Hartree energ DENC = -12053.99963128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.25092292
PAW double counting = 12741.84282127 -12183.08823865
entropy T*S EENTRO = -0.00114024
eigenvalues EBANDS = -764.13406164
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.34870733 eV
energy without entropy = -170.34756709 energy(sigma->0) = -170.34832725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.6243253E+00 (-0.1587249E+00)
number of electron 136.0000015 magnetization 0.5099710
augmentation part -7.3738323 magnetization 0.0278764
Broyden mixing:
rms(total) = 0.46798E-01 rms(broyden)= 0.46471E-01
rms(prec ) = 0.48925E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3337
9.1398 9.1398 2.9117 2.9117 2.1319 2.1319 1.9554 1.4279 1.0575 1.0575
0.8950 0.8950 0.7602 0.7602 0.9122 0.9122 0.5927 0.5927 0.6233 0.6233
0.5946 0.5946 0.5298 0.5298 0.4673 0.4386 0.0034 0.3289 0.3289 0.3656
0.3336 0.3336 0.1948 0.1107 0.0928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8729.43542263
-Hartree energ DENC = -12054.03669901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.24818918
PAW double counting = 12741.73672549 -12183.00253972
entropy T*S EENTRO = -0.00131280
eigenvalues EBANDS = -764.70348354
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.97303265 eV
energy without entropy = -170.97171985 energy(sigma->0) = -170.97259505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 2192
total energy-change (2. order) :-0.1041503E+03 (-0.9050936E+02)
number of electron 135.9999963 magnetization 0.4941192
augmentation part -7.3149416 magnetization 3.0390341
Broyden mixing:
rms(total) = 0.65821E+01 rms(broyden)= 0.64542E+01
rms(prec ) = 0.67745E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2966
9.1397 9.1397 2.9118 2.9118 2.1319 2.1319 1.9551 1.4279 1.0574 1.0574
0.8951 0.8951 0.7602 0.7602 0.9123 0.9123 0.5926 0.5926 0.6234 0.6234
0.5946 0.5946 0.5298 0.5298 0.4673 0.4386 0.3290 0.3290 0.3656 0.0034
0.3338 0.3338 0.1948 0.0000 0.1106 0.0927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8729.43542263
-Hartree energ DENC = -12054.02834927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.24940578
PAW double counting = 12739.97495186 -12181.25716765
entropy T*S EENTRO = -0.01038032
eigenvalues EBANDS = -868.83546106
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -275.12334610 eV
energy without entropy = -275.11296578 energy(sigma->0) = -275.11988600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 2086
total energy-change (2. order) : 0.1381745E+02 (-0.1784819E+02)
number of electron 135.9999941 magnetization 0.4935208
augmentation part -7.3915069 magnetization 3.8133222
Broyden mixing:
rms(total) = 0.68349E+01 rms(broyden)= 0.68165E+01
rms(prec ) = 0.70965E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2615
9.1408 9.1408 2.9072 2.9072 2.1320 2.1320 1.9724 1.4227 1.0575 1.0575
0.8964 0.8964 0.7606 0.7606 0.9104 0.9104 0.5939 0.5939 0.6231 0.6231
0.5941 0.5941 0.5303 0.5303 0.4673 0.4386 0.3656 0.3248 0.3248 0.3316
0.3316 0.1948 0.1093 0.0953 0.0034 0.0011 0.0011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8729.43542263
-Hartree energ DENC = -12054.17679342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -260.43973625
PAW double counting = 12737.81245171 -12179.08797265
entropy T*S EENTRO = -0.02277138
eigenvalues EBANDS = -859.67353532
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -261.30589120 eV
energy without entropy = -261.28311982 energy(sigma->0) = -261.29830074
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 1930
total energy-change (2. order) : 0.9922015E+02 (-0.4487063E+03)
number of electron 136.0000011 magnetization 0.6206694
augmentation part -7.3841220 magnetization 0.6956196
Broyden mixing:
rms(total) = 0.14821E+01 rms(broyden)= 0.41891E+00
rms(prec ) = 0.48862E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2283
9.1329 9.1329 2.8752 2.8752 2.1301 2.1301 1.9552 1.4702 1.0766 1.0766
0.8885 0.8885 0.9060 0.9060 0.7629 0.7629 0.6365 0.6365 0.5994 0.5994
0.5617 0.5617 0.5289 0.5289 0.4673 0.4387 0.3381 0.3381 0.3656 0.3497
0.3497 0.1948 0.1055 0.0893 0.0034 0.0040 0.0040 0.0028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8729.43542263
-Hartree energ DENC = -12054.42974387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.44377857
PAW double counting = 12734.37017660 -12175.62644466
entropy T*S EENTRO = -0.00170772
eigenvalues EBANDS = -762.23671277
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -162.08574487 eV
energy without entropy = -162.08403715 energy(sigma->0) = -162.08517563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 2076
total energy-change (2. order) :-0.6403025E+01 (-0.4124633E+00)
number of electron 136.0000013 magnetization 0.5176342
augmentation part -7.3742345 magnetization 0.1520772
Broyden mixing:
rms(total) = 0.30656E+00 rms(broyden)= 0.11627E+00
rms(prec ) = 0.12901E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2052
9.1206 9.1206 2.8529 2.8529 2.1227 2.1227 2.0511 1.4740 1.0636 1.0636
0.9029 0.9029 0.7673 0.7673 0.8797 0.8797 0.6552 0.6552 0.3601 0.3601
0.6146 0.6146 0.5474 0.5474 0.5213 0.5213 0.4671 0.4387 0.3656 0.3400
0.3400 0.0745 0.0745 0.1948 0.2588 0.0983 0.0034 0.0031 0.0031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8729.43542263
-Hartree energ DENC = -12059.08407593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -263.53528292
PAW double counting = 12807.55664420 -12248.86222353
entropy T*S EENTRO = -0.00706422
eigenvalues EBANDS = -758.83923383
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.48877012 eV
energy without entropy = -168.48170589 energy(sigma->0) = -168.48641537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.2288089E+01 (-0.6617162E-01)
number of electron 136.0000014 magnetization 0.4906644
augmentation part -7.3687291 magnetization -0.0760564
Broyden mixing:
rms(total) = 0.93568E-01 rms(broyden)= 0.73272E-01
rms(prec ) = 0.83437E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1909
9.1232 9.1232 2.8013 2.8013 2.1232 2.1232 2.0901 1.4978 1.0630 1.0630
0.9025 0.9025 0.7617 0.7617 0.8875 0.8875 0.4324 0.4324 0.6696 0.6696
0.6604 0.5980 0.5574 0.5574 0.5349 0.5349 0.4673 0.4386 0.3656 0.3256
0.3256 0.3370 0.3370 0.1948 0.0885 0.0885 0.0988 0.0034 0.0031 0.0031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8729.43542263
-Hartree energ DENC = -12055.89989361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.19170034
PAW double counting = 12795.98939366 -12237.26455625
entropy T*S EENTRO = 0.00388659
eigenvalues EBANDS = -762.69645558
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.77685943 eV
energy without entropy = -170.78074602 energy(sigma->0) = -170.77815496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) :-0.1970165E+00 (-0.1515342E-01)
number of electron 136.0000015 magnetization 0.5062429
augmentation part -7.3669849 magnetization -0.0440605
Broyden mixing:
rms(total) = 0.70815E-01 rms(broyden)= 0.69709E-01
rms(prec ) = 0.84273E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1928
9.1100 9.1100 2.7131 2.7131 2.1153 2.1153 2.1886 1.4956 1.1058 1.1058
0.6909 0.6909 0.9294 0.9294 0.8368 0.8368 0.7386 0.7386 0.7179 0.7179
0.6876 0.6061 0.6061 0.5683 0.5296 0.5296 0.3757 0.3757 0.5121 0.4739
0.4343 0.4343 0.3657 0.3302 0.1948 0.0865 0.0865 0.0987 0.0034 0.0031
0.0031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8729.43542263
-Hartree energ DENC = -12055.73644911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.24397379
PAW double counting = 12796.91616892 -12238.18337563
entropy T*S EENTRO = 0.00374672
eigenvalues EBANDS = -763.01245914
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.97387591 eV
energy without entropy = -170.97762263 energy(sigma->0) = -170.97512482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) :-0.2131236E-01 (-0.6102260E-03)
number of electron 136.0000015 magnetization 0.5050173
augmentation part -7.3672217 magnetization -0.0476493
Broyden mixing:
rms(total) = 0.68610E-01 rms(broyden)= 0.68560E-01
rms(prec ) = 0.83148E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2051
9.1619 9.1619 2.6673 2.6673 2.3705 2.1096 2.1096 1.4932 0.8754 0.8754
1.1547 1.1547 0.9537 0.9537 0.8173 0.8173 0.8619 0.8619 0.7299 0.7299
0.7428 0.7428 0.6441 0.5627 0.5642 0.5642 0.5350 0.5350 0.4682 0.4384
0.3685 0.3685 0.3654 0.3551 0.3551 0.1948 0.0865 0.0865 0.0987 0.0034
0.0031 0.0031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8729.43542263
-Hartree energ DENC = -12055.92154350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.24392824
PAW double counting = 12794.73745904 -12236.00240414
entropy T*S EENTRO = 0.00362276
eigenvalues EBANDS = -762.85086030
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.99518827 eV
energy without entropy = -170.99881102 energy(sigma->0) = -170.99639585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.6670964E-03 (-0.8224421E-04)
number of electron 136.0000015 magnetization 0.5015251
augmentation part -7.3679213 magnetization -0.0475660
Broyden mixing:
rms(total) = 0.65179E-01 rms(broyden)= 0.65177E-01
rms(prec ) = 0.78798E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2194
9.2397 9.2397 2.5511 2.5511 2.1346 2.1346 2.2183 2.2183 1.2976 1.2976
0.9508 0.9508 0.9646 0.9646 0.8621 0.8621 0.7446 0.7446 0.8455 0.8455
0.8023 0.8023 0.6257 0.6257 0.5952 0.5346 0.5346 0.5439 0.5439 0.4682
0.4384 0.3685 0.3685 0.3659 0.3797 0.3447 0.1948 0.0865 0.0865 0.0987
0.0034 0.0031 0.0031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8729.43542263
-Hartree energ DENC = -12055.60958506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.24865632
PAW double counting = 12790.90819344 -12232.17067535
entropy T*S EENTRO = 0.00312114
eigenvalues EBANDS = -763.16071933
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.99585536 eV
energy without entropy = -170.99897650 energy(sigma->0) = -170.99689574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 2224
total energy-change (2. order) : 0.3865414E-02 (-0.9135832E-04)
number of electron 136.0000015 magnetization 0.5009462
augmentation part -7.3683054 magnetization -0.0414519
Broyden mixing:
rms(total) = 0.59305E-01 rms(broyden)= 0.59305E-01
rms(prec ) = 0.71636E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2484
9.3515 9.3515 2.9570 2.9570 2.1868 2.1868 2.0945 2.0945 1.6047 1.6047
0.9590 0.9590 0.9980 0.9980 0.8717 0.8717 0.7495 0.7495 0.8334 0.8334
0.8695 0.7742 0.7742 0.6746 0.6405 0.5756 0.5756 0.5601 0.5347 0.5347
0.4683 0.4384 0.3683 0.3683 0.3663 0.3711 0.3470 0.1948 0.0865 0.0865
0.0987 0.0034 0.0031 0.0031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8729.43542263
-Hartree energ DENC = -12055.32412547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.25234243
PAW double counting = 12786.11337436 -12227.37340259
entropy T*S EENTRO = 0.00258827
eigenvalues EBANDS = -763.44054820
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.99198995 eV
energy without entropy = -170.99457822 energy(sigma->0) = -170.99285270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 2400
total energy-change (2. order) : 0.1531308E-02 (-0.6876982E-04)
number of electron 136.0000015 magnetization 0.5148260
augmentation part -7.3687115 magnetization -0.0205679
Broyden mixing:
rms(total) = 0.53930E-01 rms(broyden)= 0.53929E-01
rms(prec ) = 0.65087E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2614
9.2273 9.2273 2.7733 2.3675 2.2001 2.2001 1.8641 1.8641 1.4732 1.4732
0.5471 0.5471 0.8992 0.8992 0.8730 0.8730 0.7930 0.7930 0.8446 0.8446
0.0509 0.0509 0.0099 0.0001 0.0887 0.0887 0.5713 0.5713 0.7181 0.7181
0.5622 0.5622 0.3650 0.3895 0.3895 0.4219 0.5623 0.5623 0.5943 0.5943
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8729.43542263
-Hartree energ DENC = -12055.11620451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.25307582
PAW double counting = 12781.74808594 -12223.00691374
entropy T*S EENTRO = 0.00217501
eigenvalues EBANDS = -763.64699163
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.99045864 eV
energy without entropy = -170.99263365 energy(sigma->0) = -170.99118364
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.2142790E-02 (-0.3160999E-04)
number of electron 136.0000015 magnetization 0.5118616
augmentation part -7.3685356 magnetization -0.0313764
Broyden mixing:
rms(total) = 0.57501E-01 rms(broyden)= 0.57501E-01
rms(prec ) = 0.69389E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2566
9.3520 9.3520 3.1939 2.2117 2.2117 2.3556 1.8744 1.8744 1.4448 1.4448
0.9185 0.9185 0.3735 0.3735 0.8812 0.8812 0.1241 0.1241 0.0943 0.0943
0.0001 0.0036 0.8437 0.8437 0.7821 0.7821 0.5109 0.5109 0.7389 0.7389
0.3581 0.3581 0.4422 0.4422 0.5704 0.5704 0.6237 0.5939 0.5939 0.5576
0.5576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8729.43542263
-Hartree energ DENC = -12055.40447444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.24686900
PAW double counting = 12792.63975411 -12233.90132726
entropy T*S EENTRO = 0.00268389
eigenvalues EBANDS = -763.36483483
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.99260143 eV
energy without entropy = -170.99528532 energy(sigma->0) = -170.99349606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) : 0.6668243E-03 (-0.3535719E-04)
number of electron 136.0000015 magnetization 0.5125131
augmentation part -7.3689044 magnetization -0.0241700
Broyden mixing:
rms(total) = 0.52997E-01 rms(broyden)= 0.52997E-01
rms(prec ) = 0.63809E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2581
9.3631 9.3631 3.2913 2.2692 2.2692 2.2340 1.7933 1.7933 1.7328 0.9428
0.9428 1.2992 1.2992 0.3445 0.3445 0.8663 0.8663 0.1232 0.1232 0.0974
0.0974 0.0001 0.0036 0.5998 0.5998 0.8378 0.8378 0.7413 0.7413 0.7168
0.7168 0.5351 0.5351 0.3657 0.3657 0.4284 0.4284 0.6361 0.5646 0.5646
0.5836 0.5836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8729.43542263
-Hartree energ DENC = -12055.07175783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.25060091
PAW double counting = 12789.00903861 -12230.26862545
entropy T*S EENTRO = 0.00218901
eigenvalues EBANDS = -763.69464416
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.99193461 eV
energy without entropy = -170.99412362 energy(sigma->0) = -170.99266428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) :-0.1349315E-01 (-0.5953522E-04)
number of electron 136.0000015 magnetization 0.5095008
augmentation part -7.3695354 magnetization -0.0202227
Broyden mixing:
rms(total) = 0.50915E-01 rms(broyden)= 0.50915E-01
rms(prec ) = 0.60696E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2692
9.3845 9.3845 3.1509 2.2914 2.2914 2.3999 2.3999 1.8355 1.8355 1.3881
1.3881 0.9317 0.9317 0.3786 0.3786 0.8389 0.8389 0.1141 0.1141 0.1001
0.1001 0.0001 0.0036 0.6105 0.6105 0.8262 0.8262 0.7355 0.7355 0.7345
0.7345 0.5548 0.5548 0.3702 0.3702 0.4190 0.4190 0.6425 0.6425 0.5512
0.5512 0.6031 0.6031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8729.43542263
-Hartree energ DENC = -12054.75943273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.25241066
PAW double counting = 12787.18776498 -12228.44624692
entropy T*S EENTRO = 0.00168559
eigenvalues EBANDS = -764.01925413
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -171.00542776 eV
energy without entropy = -171.00711335 energy(sigma->0) = -171.00598962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.1051328E-01 (-0.6375257E-04)
number of electron 136.0000015 magnetization 0.5090606
augmentation part -7.3698888 magnetization -0.0143388
Broyden mixing:
rms(total) = 0.46298E-01 rms(broyden)= 0.46297E-01
rms(prec ) = 0.54880E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2585
9.3779 9.3779 3.2180 2.2958 2.2958 2.4573 2.4573 1.8278 1.8278 1.3985
1.3985 0.9243 0.9243 0.3826 0.3826 0.8359 0.8359 0.1148 0.1148 0.1022
0.1022 0.0001 0.0035 0.6122 0.6122 0.7313 0.7313 0.8018 0.8018 0.7337
0.7337 0.6776 0.6776 0.5377 0.5377 0.3484 0.4008 0.4008 0.4222 0.6486
0.5591 0.5591 0.6074 0.5822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8729.43542263
-Hartree energ DENC = -12054.59357228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.25258793
PAW double counting = 12786.99643003 -12228.25485706
entropy T*S EENTRO = 0.00139516
eigenvalues EBANDS = -764.17418852
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.99491448 eV
energy without entropy = -170.99630964 energy(sigma->0) = -170.99537954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.7747742E-02 (-0.4784339E-04)
number of electron 136.0000015 magnetization 0.5105108
augmentation part -7.3700631 magnetization -0.0105456
Broyden mixing:
rms(total) = 0.43079E-01 rms(broyden)= 0.43079E-01
rms(prec ) = 0.51085E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1489
7.5721 7.5721 2.3330 2.3330 2.3323 1.8446 1.8446 1.0696 1.5124 1.5124
0.8283 0.8283 0.9219 0.9219 1.0142 0.8652 0.8652 0.2234 0.2234 0.7091
0.7091 0.0345 0.0001 0.0036 0.1156 0.1156 0.3988 0.3988 0.2392 0.7759
0.7759 0.6383 0.6383 0.3944 0.5898 0.5898 0.6056 0.5791 0.5129 0.5129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8729.43542263
-Hartree energ DENC = -12054.54061019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.25203773
PAW double counting = 12785.84761826 -12227.10620743
entropy T*S EENTRO = 0.00125979
eigenvalues EBANDS = -764.21965555
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.98716674 eV
energy without entropy = -170.98842653 energy(sigma->0) = -170.98758667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.1264206E-02 (-0.3361389E-05)
number of electron 136.0000015 magnetization 0.5116322
augmentation part -7.3701674 magnetization -0.0081842
Broyden mixing:
rms(total) = 0.42382E-01 rms(broyden)= 0.42382E-01
rms(prec ) = 0.50164E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1488
7.5563 7.5563 2.3044 2.3044 2.3078 1.0772 1.8420 1.8420 1.6004 1.2735
1.2735 1.1126 1.1126 0.8057 0.8057 0.2606 0.2606 0.0284 0.0001 0.0036
0.7594 0.7594 0.0945 0.1318 0.3996 0.3996 0.8946 0.2617 0.8294 0.7638
0.7638 0.3897 0.6603 0.6466 0.6466 0.5880 0.5880 0.4841 0.5702 0.5702
0.5717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8729.43542263
-Hartree energ DENC = -12054.53392558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.25083683
PAW double counting = 12784.98277950 -12226.24174929
entropy T*S EENTRO = 0.00118011
eigenvalues EBANDS = -764.22834497
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.98843095 eV
energy without entropy = -170.98961105 energy(sigma->0) = -170.98882431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 1496
total energy-change (2. order) :-0.8694584E-03 (-0.1749957E-05)
number of electron 136.0000015 magnetization 0.5139128
augmentation part -7.3702695 magnetization -0.0040178
Broyden mixing:
rms(total) = 0.41335E-01 rms(broyden)= 0.41335E-01
rms(prec ) = 0.48769E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1621
7.5540 7.5540 0.9051 2.2883 2.2883 1.8763 1.8763 2.1465 1.9975 1.6660
1.6660 0.8356 0.8356 1.0823 1.0823 0.2440 0.2440 0.7565 0.7565 1.0065
0.0362 0.0001 0.0036 0.0717 0.1179 0.4778 0.4778 0.3054 0.6954 0.6954
0.7894 0.7894 0.3921 0.6512 0.6512 0.4784 0.5832 0.5832 0.6073 0.5884
0.5763 0.5763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8729.43542263
-Hartree energ DENC = -12054.48312039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.25075603
PAW double counting = 12783.42745075 -12224.68663048
entropy T*S EENTRO = 0.00102415
eigenvalues EBANDS = -764.27973453
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.98930040 eV
energy without entropy = -170.99032456 energy(sigma->0) = -170.98964179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 1836
total energy-change (2. order) : 0.7524176E+00 (-0.6715364E+00)
number of electron 136.0000013 magnetization 0.5127373
augmentation part -7.3676160 magnetization -0.0224458
Broyden mixing:
rms(total) = 0.11304E+00 rms(broyden)= 0.11292E+00
rms(prec ) = 0.11895E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1416
7.5686 7.5686 1.1311 2.3255 2.3255 1.8935 1.8935 2.0068 2.0068 1.6369
1.6369 0.8429 0.8429 1.0835 1.0835 1.0290 0.7615 0.7615 0.2746 0.2746
0.0598 0.0355 0.0138 0.0001 0.0035 0.1352 0.4735 0.4735 0.2784 0.7889
0.7889 0.6788 0.6788 0.4077 0.6527 0.6527 0.4557 0.6021 0.6021 0.6133
0.5964 0.5754 0.5754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8729.43542263
-Hartree energ DENC = -12054.42944660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.25077748
PAW double counting = 12781.76882025 -12223.01379992
entropy T*S EENTRO = 0.00050693
eigenvalues EBANDS = -763.59465212
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.23688281 eV
energy without entropy = -170.23738974 energy(sigma->0) = -170.23705179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 1838
total energy-change (2. order) :-0.5618913E-01 (-0.4250508E-01)
number of electron 136.0000013 magnetization 0.5126674
augmentation part -7.3660773 magnetization -0.0222459
Broyden mixing:
rms(total) = 0.13427E+00 rms(broyden)= 0.13424E+00
rms(prec ) = 0.14151E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1108
7.5685 7.5685 2.3605 2.3605 1.8844 1.8844 0.8541 2.0240 1.9870 1.6193
1.6193 0.8299 0.8299 1.0899 1.0899 1.0230 0.7549 0.7549 0.3365 0.3365
0.4719 0.4719 0.0421 0.0421 0.0132 0.0132 0.0001 0.0039 0.1463 0.2593
0.7881 0.7881 0.6514 0.6514 0.3981 0.6558 0.6558 0.4706 0.6091 0.6091
0.6131 0.5959 0.5755 0.5755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8729.43542263
-Hartree energ DENC = -12054.43848382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.24968032
PAW double counting = 12781.57154332 -12222.81802860
entropy T*S EENTRO = 0.00050483
eigenvalues EBANDS = -763.64139346
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.29307194 eV
energy without entropy = -170.29357676 energy(sigma->0) = -170.29324021
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.5181306E-02 (-0.6200108E-03)
number of electron 136.0000013 magnetization 0.5123420
augmentation part -7.3657565 magnetization -0.0225184
Broyden mixing:
rms(total) = 0.13353E+00 rms(broyden)= 0.13352E+00
rms(prec ) = 0.14067E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0247
8.2583 4.4693 2.4274 1.7594 1.7594 2.0124 0.6386 1.5498 1.5498 1.0543
1.0543 1.3549 0.7667 0.7667 0.9493 0.9493 0.4286 0.4286 0.1293 0.1293
0.0160 0.0160 0.0051 0.0051 0.0080 0.0000 0.7892 0.7892 0.5930 0.5930
0.4555 0.4555 0.6542 0.6542 0.5390 0.5390 0.6336 0.6336 0.5703 0.6014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8729.43542263
-Hartree energ DENC = -12054.44624943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.24897124
PAW double counting = 12781.70051465 -12222.94781321
entropy T*S EENTRO = 0.00048219
eigenvalues EBANDS = -763.63868232
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.29825324 eV
energy without entropy = -170.29873544 energy(sigma->0) = -170.29841398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 61) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.6489292E+00 (-0.3256237E+00)
number of electron 136.0000015 magnetization 0.5112298
augmentation part -7.3733927 magnetization -0.0017030
Broyden mixing:
rms(total) = 0.54467E-01 rms(broyden)= 0.53777E-01
rms(prec ) = 0.60106E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0052
8.2542 4.4973 2.4242 1.7806 1.7806 1.9958 0.6854 1.5695 1.5695 1.0547
1.0547 1.3532 0.7740 0.7740 0.9545 0.9545 0.4291 0.4291 0.7885 0.7885
0.5954 0.5954 0.6567 0.6567 0.4577 0.4577 0.6326 0.6326 0.5499 0.5499
0.5692 0.6005 0.1250 0.1250 0.0308 0.0205 0.0205 0.0177 0.0052 0.0013
0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8729.43542263
-Hartree energ DENC = -12054.43455787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.24903404
PAW double counting = 12781.08061720 -12222.34077568
entropy T*S EENTRO = 0.00070085
eigenvalues EBANDS = -764.28659905
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.94718246 eV
energy without entropy = -170.94788331 energy(sigma->0) = -170.94741608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 62) ---------------------------------------
eigenvalue-minimisations : 1892
total energy-change (2. order) :-0.4247795E-01 (-0.3983993E-01)
number of electron 136.0000015 magnetization 0.5148192
augmentation part -7.3706597 magnetization 0.0007590
Broyden mixing:
rms(total) = 0.39179E-01 rms(broyden)= 0.39170E-01
rms(prec ) = 0.46019E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9854
8.2641 4.4869 2.4361 1.8050 1.8050 1.9448 0.6684 1.5787 1.5787 1.0554
1.0554 1.3452 0.7814 0.7814 0.9518 0.9518 0.4488 0.4488 0.7898 0.7898
0.5985 0.5985 0.6539 0.6539 0.4562 0.4562 0.5383 0.5383 0.6360 0.6360
0.5701 0.6010 0.1262 0.1262 0.0638 0.0638 0.0376 0.0284 0.0284 0.0047
0.0017 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8729.43542263
-Hartree energ DENC = -12054.40813442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.25089932
PAW double counting = 12780.77317519 -12222.03329730
entropy T*S EENTRO = 0.00081476
eigenvalues EBANDS = -764.35378544
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.98966041 eV
energy without entropy = -170.99047517 energy(sigma->0) = -170.98993200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 63) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.4574020E-02 (-0.7745210E-03)
number of electron 136.0000015 magnetization 0.5140723
augmentation part -7.3703358 magnetization -0.0011362
Broyden mixing:
rms(total) = 0.38314E-01 rms(broyden)= 0.38311E-01
rms(prec ) = 0.45040E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9831
8.2719 4.4958 2.4177 1.9373 1.9373 1.9343 0.6675 1.5201 1.5201 1.3720
1.0349 1.0349 0.8127 0.8127 0.9789 0.9789 0.2905 0.2905 0.4700 0.4700
0.1505 0.1505 0.0836 0.0185 0.0230 0.0230 0.0101 0.0001 0.0027 0.7938
0.7938 0.6102 0.6102 0.6588 0.6588 0.4665 0.4665 0.5365 0.5365 0.6311
0.6311 0.5664 0.6012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8729.43542263
-Hartree energ DENC = -12054.40715850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.25120029
PAW double counting = 12780.12654507 -12221.38644675
entropy T*S EENTRO = 0.00074594
eigenvalues EBANDS = -764.35003797
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.98508639 eV
energy without entropy = -170.98583233 energy(sigma->0) = -170.98533504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 64) ---------------------------------------
eigenvalue-minimisations : 1918
total energy-change (2. order) :-0.2518939E-02 (-0.2169185E-04)
number of electron 136.0000015 magnetization 0.5139216
augmentation part -7.3703724 magnetization -0.0008053
Broyden mixing:
rms(total) = 0.38580E-01 rms(broyden)= 0.38579E-01
rms(prec ) = 0.45343E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0108
8.2692 4.4843 2.4791 2.4791 2.4512 1.9537 1.4970 1.4970 1.1022 1.1022
0.5156 1.1630 1.1630 1.2618 0.8725 0.8725 0.4455 0.4455 0.5676 0.5676
0.1090 0.1090 0.0239 0.0177 0.0177 0.0001 0.0034 0.0418 0.0418 0.7934
0.7934 0.6197 0.6197 0.4108 0.4108 0.6541 0.6541 0.5251 0.5251 0.6332
0.6332 0.4967 0.5543 0.5978
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8729.43542263
-Hartree energ DENC = -12054.39616007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.25098713
PAW double counting = 12780.57788804 -12221.83797527
entropy T*S EENTRO = 0.00074911
eigenvalues EBANDS = -764.36358613
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.98760533 eV
energy without entropy = -170.98835444 energy(sigma->0) = -170.98785503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 65) ---------------------------------------
eigenvalue-minimisations : 1592
total energy-change (2. order) : 0.1002716E-01 (-0.3031107E-04)
number of electron 136.0000015 magnetization 0.5139003
augmentation part -7.3703065 magnetization -0.0002604
Broyden mixing:
rms(total) = 0.36048E-01 rms(broyden)= 0.36048E-01
rms(prec ) = 0.42448E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9996
7.9856 3.5833 3.0475 3.0475 1.9644 1.5532 1.5532 0.4046 1.2888 1.0330
1.0330 1.0912 1.0912 0.8679 0.8679 0.8309 0.8309 0.3991 0.3991 0.5214
0.5214 0.6639 0.6639 0.3175 0.3175 0.6387 0.6387 0.5493 0.5493 0.5662
0.4946 0.4946 0.0731 0.0337 0.0191 0.0191 0.0144 0.0074 0.0074 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8729.43542263
-Hartree energ DENC = -12054.37862000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.25075364
PAW double counting = 12780.07093257 -12221.33126773
entropy T*S EENTRO = 0.00068287
eigenvalues EBANDS = -764.37101834
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.97757817 eV
energy without entropy = -170.97826104 energy(sigma->0) = -170.97780579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 66) ---------------------------------------
eigenvalue-minimisations : 1558
total energy-change (2. order) :-0.1150730E-01 (-0.3963469E-04)
number of electron 136.0000015 magnetization 0.5151972
augmentation part -7.3703899 magnetization 0.0006757
Broyden mixing:
rms(total) = 0.38850E-01 rms(broyden)= 0.38850E-01
rms(prec ) = 0.45662E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0182
8.1358 3.6011 3.4123 3.4123 1.9642 1.6033 1.6033 0.7041 1.2865 1.0134
1.0134 0.8744 0.8744 1.0198 1.0198 0.8113 0.8113 0.3828 0.3828 0.5672
0.5672 0.6609 0.6609 0.6430 0.6430 0.4482 0.4482 0.5939 0.5470 0.5470
0.5096 0.5096 0.2590 0.0835 0.0495 0.0289 0.0289 0.0111 0.0076 0.0040
0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8729.43542263
-Hartree energ DENC = -12054.39329603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.25072401
PAW double counting = 12779.91554041 -12221.17583293
entropy T*S EENTRO = 0.00075124
eigenvalues EBANDS = -764.36799027
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.98908547 eV
energy without entropy = -170.98983671 energy(sigma->0) = -170.98933589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 67) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) : 0.8610574E-01 (-0.2503303E-02)
number of electron 136.0000014 magnetization 0.5149312
augmentation part -7.3697677 magnetization -0.0003026
Broyden mixing:
rms(total) = 0.23629E-01 rms(broyden)= 0.23609E-01
rms(prec ) = 0.27608E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0109
8.1339 3.7106 3.5238 3.5238 1.9972 1.3648 1.3648 1.0740 1.0740 1.3068
1.0681 1.0681 0.7085 0.7085 1.0050 1.0050 0.7897 0.7897 0.5240 0.5240
0.6730 0.6730 0.6725 0.6725 0.5846 0.5846 0.5915 0.4391 0.4391 0.5059
0.4450 0.2674 0.2674 0.1554 0.0741 0.0741 0.0273 0.0273 0.0134 0.0036
0.0036 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8729.43542263
-Hartree energ DENC = -12054.37053793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.25020327
PAW double counting = 12778.61098768 -12219.87165491
entropy T*S EENTRO = 0.00043972
eigenvalues EBANDS = -764.30447713
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.90297973 eV
energy without entropy = -170.90341945 energy(sigma->0) = -170.90312630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 68) ---------------------------------------
eigenvalue-minimisations : 1592
total energy-change (2. order) : 0.7275433E-01 (-0.2497371E-02)
number of electron 136.0000014 magnetization 0.5148241
augmentation part -7.3692153 magnetization -0.0013710
Broyden mixing:
rms(total) = 0.26478E-01 rms(broyden)= 0.26455E-01
rms(prec ) = 0.27954E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0010
8.1076 3.8082 3.5516 3.5516 2.0016 1.3621 1.3621 1.0328 1.0328 1.3266
1.0904 1.0904 0.7183 0.7183 1.0025 1.0025 0.5566 0.5566 0.7813 0.7813
0.2010 0.2010 0.6717 0.6717 0.3429 0.3429 0.6976 0.6479 0.5970 0.5729
0.5729 0.5069 0.5069 0.4260 0.4260 0.1029 0.0497 0.0291 0.0291 0.0059
0.0059 0.0016 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8729.43542263
-Hartree energ DENC = -12054.36258138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.24999063
PAW double counting = 12777.97273114 -12219.23349297
entropy T*S EENTRO = 0.00028678
eigenvalues EBANDS = -764.23964444
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.83022539 eV
energy without entropy = -170.83051217 energy(sigma->0) = -170.83032099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 69) ---------------------------------------
eigenvalue-minimisations : 1436
total energy-change (2. order) :-0.7894242E-01 (-0.2213294E-02)
number of electron 136.0000014 magnetization 0.5142865
augmentation part -7.3699850 magnetization -0.0002646
Broyden mixing:
rms(total) = 0.23897E-01 rms(broyden)= 0.23888E-01
rms(prec ) = 0.28046E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0003
8.2209 3.8125 3.5696 3.5696 2.0046 1.4265 1.4265 1.3031 1.3031 1.3259
1.0540 1.0540 0.7744 0.7744 0.9749 0.9749 0.8264 0.8264 0.2079 0.2079
0.5647 0.5647 0.6603 0.6603 0.6968 0.3370 0.3370 0.6602 0.5970 0.5760
0.5760 0.5010 0.5010 0.4376 0.4295 0.1030 0.0468 0.0468 0.0311 0.0311
0.0107 0.0056 0.0023 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8729.43542263
-Hartree energ DENC = -12054.36592346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.24985195
PAW double counting = 12777.99892464 -12219.25974276
entropy T*S EENTRO = 0.00043583
eigenvalues EBANDS = -764.31547623
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.90916782 eV
energy without entropy = -170.90960365 energy(sigma->0) = -170.90931309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 70) ---------------------------------------
eigenvalue-minimisations : 1496
total energy-change (2. order) :-0.5942147E-01 (-0.1289995E-02)
number of electron 136.0000014 magnetization 0.5148554
augmentation part -7.3704206 magnetization 0.0012617
Broyden mixing:
rms(total) = 0.33833E-01 rms(broyden)= 0.33821E-01
rms(prec ) = 0.39874E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8344
4.6072 3.6641 3.6641 1.9753 1.6301 1.6301 1.2807 0.9987 0.9987 1.0551
0.9547 0.9547 0.4047 0.4047 0.6545 0.6545 0.7589 0.7589 0.3452 0.3452
0.6433 0.6433 0.6033 0.5771 0.5568 0.4465 0.4465 0.4778 0.4778 0.1023
0.2392 0.2392 0.0642 0.0447 0.0301 0.0301 0.0056 0.0056 0.0019 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8729.43542263
-Hartree energ DENC = -12054.36946123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.25005195
PAW double counting = 12778.06357610 -12219.32439532
entropy T*S EENTRO = 0.00057553
eigenvalues EBANDS = -764.37129854
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.96858929 eV
energy without entropy = -170.96916482 energy(sigma->0) = -170.96878113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 71) ---------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) :-0.2573484E-01 (-0.1979650E-03)
number of electron 136.0000015 magnetization 0.5165356
augmentation part -7.3706088 magnetization 0.0052737
Broyden mixing:
rms(total) = 0.38943E-01 rms(broyden)= 0.38940E-01
rms(prec ) = 0.45353E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8812
4.7085 4.0262 4.0262 1.2992 1.9493 1.7109 1.7109 1.3208 1.0757 1.0757
1.1294 1.1294 0.7382 0.7382 0.3922 0.3922 0.7618 0.7618 0.7614 0.6416
0.6416 0.5031 0.5031 0.6158 0.5747 0.5526 0.3617 0.3617 0.4203 0.4203
0.3406 0.1480 0.1480 0.0612 0.0447 0.0346 0.0346 0.0070 0.0042 0.0042
0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8729.43542263
-Hartree energ DENC = -12054.32464278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.25028080
PAW double counting = 12776.36999546 -12217.63114902
entropy T*S EENTRO = 0.00051296
eigenvalues EBANDS = -764.44122606
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.99432413 eV
energy without entropy = -170.99483709 energy(sigma->0) = -170.99449512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 72) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) : 0.3537812E-01 (-0.4612370E-03)
number of electron 136.0000014 magnetization 0.5175876
augmentation part -7.3703709 magnetization 0.0077432
Broyden mixing:
rms(total) = 0.29505E-01 rms(broyden)= 0.29502E-01
rms(prec ) = 0.34539E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8979
4.6482 3.9947 3.9947 2.1424 1.9282 1.6551 1.6551 1.3247 1.2248 1.2248
1.1550 1.1550 0.7551 0.7551 0.4015 0.4015 0.7596 0.7596 0.7688 0.4818
0.4818 0.6368 0.6368 0.6172 0.4882 0.4882 0.5746 0.5564 0.4474 0.4474
0.3549 0.3549 0.1243 0.1243 0.0640 0.0443 0.0334 0.0334 0.0077 0.0045
0.0045 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8729.43542263
-Hartree energ DENC = -12054.25876562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.25025498
PAW double counting = 12774.41579474 -12215.67771928
entropy T*S EENTRO = 0.00023243
eigenvalues EBANDS = -764.47069943
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.95894601 eV
energy without entropy = -170.95917845 energy(sigma->0) = -170.95902349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 73) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.3688511E-01 (-0.3525211E-03)
number of electron 136.0000015 magnetization 0.5180437
augmentation part -7.3708278 magnetization 0.0118706
Broyden mixing:
rms(total) = 0.36680E-01 rms(broyden)= 0.36679E-01
rms(prec ) = 0.42120E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9052
4.6007 4.1475 4.1475 2.4525 1.8897 1.7449 1.7449 1.3735 1.1892 1.1892
1.1106 1.1106 0.6462 0.6462 0.7587 0.7587 0.8437 0.7534 0.7534 0.3532
0.3532 0.1737 0.1737 0.5263 0.5263 0.6198 0.6198 0.6160 0.5701 0.5701
0.4594 0.4594 0.3590 0.3590 0.1316 0.0678 0.0376 0.0376 0.0370 0.0063
0.0038 0.0038 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8729.43542263
-Hartree energ DENC = -12054.17716231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.25036486
PAW double counting = 12772.31856420 -12213.58094657
entropy T*S EENTRO = 0.00011691
eigenvalues EBANDS = -764.58850461
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.99583113 eV
energy without entropy = -170.99594803 energy(sigma->0) = -170.99587010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 74) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) : 0.1516811E-01 (-0.7587650E-04)
number of electron 136.0000014 magnetization 0.5191114
augmentation part -7.3707518 magnetization 0.0140782
Broyden mixing:
rms(total) = 0.32511E-01 rms(broyden)= 0.32511E-01
rms(prec ) = 0.37280E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9407
4.7955 4.1596 4.1596 3.6387 1.8293 1.8293 1.8300 1.6462 1.1516 1.1516
0.9429 0.9429 1.0941 0.9688 0.7497 0.7497 0.7785 0.7378 0.7378 0.3149
0.3149 0.6334 0.6334 0.5204 0.5204 0.6129 0.5523 0.5415 0.4886 0.4886
0.3331 0.3331 0.4230 0.1767 0.1767 0.2419 0.0652 0.0406 0.0349 0.0349
0.0062 0.0001 0.0040 0.0040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8729.43542263
-Hartree energ DENC = -12054.12746855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.25061500
PAW double counting = 12771.05501441 -12212.31782757
entropy T*S EENTRO = -0.00005463
eigenvalues EBANDS = -764.62217779
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.98066302 eV
energy without entropy = -170.98060839 energy(sigma->0) = -170.98064481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 75) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) :-0.1983000E-01 (-0.1022306E-03)
number of electron 136.0000015 magnetization 0.5198465
augmentation part -7.3710415 magnetization 0.0178065
Broyden mixing:
rms(total) = 0.36709E-01 rms(broyden)= 0.36709E-01
rms(prec ) = 0.41507E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8989
5.4850 3.6976 3.6976 2.2995 1.9247 1.7382 1.7382 1.0871 1.0871 1.0471
1.0471 0.8004 0.8004 0.3702 0.3702 0.7217 0.7217 0.7340 0.7340 0.5173
0.5173 0.6180 0.6180 0.4517 0.4517 0.6085 0.6085 0.5913 0.3341 0.1822
0.0876 0.0876 0.0617 0.0496 0.0280 0.0280 0.0052 0.0039 0.0039 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8729.43542263
-Hartree energ DENC = -12054.04686281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.25089505
PAW double counting = 12768.93141950 -12210.19436027
entropy T*S EENTRO = -0.00021325
eigenvalues EBANDS = -764.72204725
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -171.00049302 eV
energy without entropy = -171.00027977 energy(sigma->0) = -171.00042194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 76) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) : 0.1351319E-02 (-0.7454496E-05)
number of electron 136.0000015 magnetization 0.5206509
augmentation part -7.3710802 magnetization 0.0203342
Broyden mixing:
rms(total) = 0.35857E-01 rms(broyden)= 0.35857E-01
rms(prec ) = 0.40264E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9281
6.4682 3.5827 3.5827 2.7736 1.9553 1.7398 1.7398 1.1674 1.1674 1.0563
1.0563 0.7918 0.7918 0.3659 0.3659 0.7602 0.7602 0.7807 0.5827 0.5827
0.7364 0.4617 0.4617 0.5631 0.5631 0.6182 0.6182 0.5742 0.4965 0.3385
0.1955 0.0869 0.0869 0.0630 0.0460 0.0275 0.0275 0.0075 0.0001 0.0040
0.0040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8729.43542263
-Hartree energ DENC = -12053.98293566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.25134611
PAW double counting = 12768.00607875 -12209.26966332
entropy T*S EENTRO = -0.00037029
eigenvalues EBANDS = -764.78337119
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.99914170 eV
energy without entropy = -170.99877141 energy(sigma->0) = -170.99901827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 77) ---------------------------------------
eigenvalue-minimisations : 1560
total energy-change (2. order) : 0.3481145E-01 (-0.4878861E-03)
number of electron 136.0000014 magnetization 0.5212709
augmentation part -7.3708486 magnetization 0.0219201
Broyden mixing:
rms(total) = 0.26245E-01 rms(broyden)= 0.26240E-01
rms(prec ) = 0.29452E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9426
7.0384 3.4817 3.4817 3.1173 1.9257 1.7979 1.7979 1.1863 1.1863 1.1352
0.9619 0.8108 0.8108 0.6916 0.6916 0.3644 0.3644 0.6869 0.6869 0.7577
0.7365 0.5112 0.5112 0.6230 0.6230 0.6191 0.6191 0.4487 0.4487 0.5858
0.3323 0.2028 0.0867 0.0867 0.0607 0.0483 0.0270 0.0270 0.0073 0.0001
0.0041 0.0041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8729.43542263
-Hartree energ DENC = -12053.91921683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.25179943
PAW double counting = 12765.74633250 -12207.01063213
entropy T*S EENTRO = -0.00060825
eigenvalues EBANDS = -764.81087222
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.96433025 eV
energy without entropy = -170.96372200 energy(sigma->0) = -170.96412750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 78) ---------------------------------------
eigenvalue-minimisations : 1788
total energy-change (2. order) :-0.2567890E+00 (-0.1628056E-01)
number of electron 136.0000015 magnetization 0.5231722
augmentation part -7.3722392 magnetization 0.0192988
Broyden mixing:
rms(total) = 0.10529E+00 rms(broyden)= 0.10524E+00
rms(prec ) = 0.11599E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9244
6.9409 3.5522 3.5522 3.0744 1.9275 1.8148 1.8148 1.1640 1.1640 1.1328
0.7326 0.7326 0.9276 0.8619 0.8619 0.4023 0.4023 0.7552 0.7426 0.6516
0.6516 0.4988 0.4988 0.6160 0.6160 0.6187 0.6187 0.4767 0.4767 0.5619
0.3342 0.1940 0.0943 0.0943 0.0595 0.0476 0.0295 0.0295 0.0071 0.0066
0.0066 0.0001 0.0034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8729.43542263
-Hartree energ DENC = -12053.86117967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.25206665
PAW double counting = 12764.17647889 -12205.42694477
entropy T*S EENTRO = 0.00111680
eigenvalues EBANDS = -765.14098992
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -171.22111921 eV
energy without entropy = -171.22223600 energy(sigma->0) = -171.22149147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 79) ---------------------------------------
eigenvalue-minimisations : 1868
total energy-change (2. order) : 0.2899511E+00 (-0.3494590E-01)
number of electron 136.0000014 magnetization 0.5231719
augmentation part -7.3710216 magnetization 0.0292822
Broyden mixing:
rms(total) = 0.20238E-01 rms(broyden)= 0.20022E-01
rms(prec ) = 0.21394E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9123
6.9492 3.5797 3.5797 3.0338 1.8329 1.8329 1.9277 1.1688 1.1688 1.1286
0.9366 0.9366 0.7261 0.7261 0.3948 0.3948 0.8001 0.8001 0.7456 0.6279
0.6279 0.5395 0.5395 0.6203 0.6203 0.6224 0.6224 0.4712 0.4712 0.5626
0.3539 0.2427 0.0810 0.0810 0.1124 0.1124 0.0586 0.0470 0.0241 0.0241
0.0064 0.0001 0.0043 0.0043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8729.43542263
-Hartree energ DENC = -12053.73024337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.25269652
PAW double counting = 12761.71736712 -12202.98354870
entropy T*S EENTRO = -0.00115691
eigenvalues EBANDS = -764.96335587
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.93116813 eV
energy without entropy = -170.93001123 energy(sigma->0) = -170.93078250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 80) ---------------------------------------
eigenvalue-minimisations : 1772
total energy-change (2. order) :-0.2859134E+00 (-0.1914991E-01)
number of electron 136.0000015 magnetization 0.5222361
augmentation part -7.3743048 magnetization 0.0594791
Broyden mixing:
rms(total) = 0.10166E+00 rms(broyden)= 0.10162E+00
rms(prec ) = 0.10794E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7596
4.9609 2.9075 1.9929 1.9929 1.6285 1.6285 1.1572 1.0411 1.0411 0.9511
0.9511 0.4500 0.4500 0.7823 0.7040 0.7040 0.6756 0.6756 0.4394 0.4394
0.6176 0.6176 0.5613 0.5613 0.5478 0.5478 0.4690 0.1703 0.1703 0.1579
0.1089 0.1089 0.0692 0.0422 0.0146 0.0194 0.0194 0.0001 0.0029 0.0029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8729.43542263
-Hartree energ DENC = -12053.70535163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.25218767
PAW double counting = 12760.21490795 -12201.50923027
entropy T*S EENTRO = -0.00184186
eigenvalues EBANDS = -765.24584418
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -171.21708154 eV
energy without entropy = -171.21523968 energy(sigma->0) = -171.21646759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 81) ---------------------------------------
eigenvalue-minimisations : 1756
total energy-change (2. order) : 0.2258079E+00 (-0.2057017E-01)
number of electron 136.0000014 magnetization 0.5226714
augmentation part -7.3715300 magnetization 0.0295835
Broyden mixing:
rms(total) = 0.34216E-01 rms(broyden)= 0.34146E-01
rms(prec ) = 0.36954E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7785
5.5359 3.4665 1.9827 1.8859 1.5138 1.5138 1.1719 0.9522 0.9522 1.0501
0.9934 0.9934 0.4500 0.4500 0.4032 0.4032 0.7002 0.7002 0.4798 0.4798
0.6785 0.6785 0.5631 0.5631 0.6109 0.6109 0.4443 0.5478 0.5758 0.1545
0.0958 0.0958 0.0716 0.0211 0.0398 0.0398 0.0204 0.0204 0.0001 0.0032
0.0032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8729.43542263
-Hartree energ DENC = -12053.75097990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.25272836
PAW double counting = 12761.91577063 -12203.18153386
entropy T*S EENTRO = -0.00097525
eigenvalues EBANDS = -765.00329298
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.99127361 eV
energy without entropy = -170.99029836 energy(sigma->0) = -170.99094853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 82) ---------------------------------------
eigenvalue-minimisations : 2198
total energy-change (2. order) :-0.1557614E+03 (-0.1393512E+03)
number of electron 135.9999965 magnetization 0.5399524
augmentation part -7.3115956 magnetization 2.5498863
Broyden mixing:
rms(total) = 0.67807E+01 rms(broyden)= 0.66514E+01
rms(prec ) = 0.69735E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7608
5.5242 3.4603 1.9480 1.9480 1.5324 1.5324 1.1717 0.9511 0.9511 1.0434
0.9937 0.9937 0.4489 0.4489 0.4059 0.4059 0.6992 0.6992 0.4820 0.4820
0.6785 0.6785 0.6111 0.6111 0.5584 0.5584 0.5460 0.5763 0.4481 0.1540
0.0960 0.0960 0.0710 0.0215 0.0395 0.0395 0.0209 0.0209 0.0033 0.0033
0.0000 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8729.43542263
-Hartree energ DENC = -12053.68006957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.25345164
PAW double counting = 12759.29762333 -12200.59357073
entropy T*S EENTRO = -0.00039991
eigenvalues EBANDS = -920.80525633
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -326.75265874 eV
energy without entropy = -326.75225883 energy(sigma->0) = -326.75252543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 83) ---------------------------------------
eigenvalue-minimisations : 1990
total energy-change (2. order) : 0.1638289E+03 (-0.3301349E+03)
number of electron 136.0000013 magnetization 0.7210130
augmentation part -7.3753122 magnetization -0.3019890
Broyden mixing:
rms(total) = 0.11460E+01 rms(broyden)= 0.44494E+00
rms(prec ) = 0.48785E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7419
5.5236 3.4799 1.9242 1.9242 1.5395 1.5395 1.1708 0.9331 0.9331 1.0462
0.9971 0.9971 0.4601 0.4601 0.6981 0.6981 0.3735 0.3735 0.4687 0.4687
0.6765 0.6765 0.5728 0.5728 0.6043 0.6043 0.5555 0.5555 0.4497 0.1791
0.1073 0.1073 0.0495 0.0495 0.0185 0.0185 0.0360 0.0249 0.0249 0.0000
0.0034 0.0034 0.0031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8729.43542263
-Hartree energ DENC = -12052.38486204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -260.20149305
PAW double counting = 12724.14293376 -12165.48115055
entropy T*S EENTRO = 0.02239777
eigenvalues EBANDS = -763.30403650
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -162.92374449 eV
energy without entropy = -162.94614226 energy(sigma->0) = -162.93121042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 84) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.6424828E+01 (-0.9062039E+00)
number of electron 136.0000018 magnetization 0.8856688
augmentation part -7.3771760 magnetization -0.1959284
Broyden mixing:
rms(total) = 0.38766E+00 rms(broyden)= 0.31921E+00
rms(prec ) = 0.32579E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7294
5.5846 3.4628 1.9132 1.9132 1.5487 1.5487 1.2258 0.9411 0.9411 1.0496
0.9750 0.9750 0.4580 0.4580 0.6785 0.6785 0.4064 0.4064 0.6771 0.6771
0.4665 0.4665 0.6097 0.6097 0.5669 0.5669 0.5577 0.5577 0.4301 0.1360
0.1360 0.0808 0.0808 0.0438 0.0438 0.0639 0.0639 0.0373 0.0373 0.0132
0.0031 0.0001 0.0025 0.0025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8729.43542263
-Hartree energ DENC = -12050.13886848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -263.74675589
PAW double counting = 12735.23184558 -12176.47731760
entropy T*S EENTRO = -0.00811919
eigenvalues EBANDS = -768.49182326
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.34857273 eV
energy without entropy = -169.34045354 energy(sigma->0) = -169.34586633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 85) ---------------------------------------
eigenvalue-minimisations : 1900
total energy-change (2. order) :-0.1287357E+01 (-0.1184075E+01)
number of electron 136.0000013 magnetization 0.7501224
augmentation part -7.3798818 magnetization 0.2780599
Broyden mixing:
rms(total) = 0.19679E+00 rms(broyden)= 0.19386E+00
rms(prec ) = 0.22183E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6446
2.1623 1.9184 1.9184 1.6497 1.6497 1.3183 1.2171 0.5319 0.5319 0.8127
0.8127 0.8221 0.8221 0.8022 0.6577 0.6577 0.4669 0.4669 0.7135 0.4822
0.4822 0.6214 0.6214 0.6175 0.6175 0.5354 0.5354 0.3605 0.1562 0.1562
0.1677 0.1677 0.1645 0.0334 0.0334 0.0446 0.0000 0.0019 0.0266 0.0266
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8729.43542263
-Hartree energ DENC = -12047.98560075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.07504871
PAW double counting = 12653.31022392 -12094.65131260
entropy T*S EENTRO = -0.01636993
eigenvalues EBANDS = -770.50028786
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.63592980 eV
energy without entropy = -170.61955988 energy(sigma->0) = -170.63047316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 86) ---------------------------------------
eigenvalue-minimisations : 1908
total energy-change (2. order) :-0.3193285E+00 (-0.9663356E-01)
number of electron 136.0000015 magnetization 0.7372864
augmentation part -7.3710157 magnetization 0.0241541
Broyden mixing:
rms(total) = 0.77011E-01 rms(broyden)= 0.76469E-01
rms(prec ) = 0.88306E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6537
2.1202 1.9398 1.9398 1.7005 1.7005 1.3031 1.2381 0.8866 0.8866 0.7922
0.7922 0.5276 0.5276 0.8189 0.8189 0.7612 0.7137 0.6084 0.6084 0.6614
0.6614 0.4886 0.4886 0.6095 0.6095 0.5394 0.5394 0.4662 0.3090 0.1474
0.1474 0.0975 0.0865 0.0865 0.0365 0.0491 0.0491 0.0000 0.0021 0.0210
0.0210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8729.43542263
-Hartree energ DENC = -12056.63367011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.21001128
PAW double counting = 12863.05569927 -12304.31301414
entropy T*S EENTRO = 0.00437638
eigenvalues EBANDS = -762.14110451
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.95525828 eV
energy without entropy = -170.95963466 energy(sigma->0) = -170.95671708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 87) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.3785897E-01 (-0.1412083E-01)
number of electron 136.0000015 magnetization 0.7044513
augmentation part -7.3681944 magnetization 0.0123700
Broyden mixing:
rms(total) = 0.83833E-01 rms(broyden)= 0.83800E-01
rms(prec ) = 0.98438E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6740
2.1224 2.0162 2.0162 1.7453 1.7453 1.1801 1.1801 1.3051 1.1007 0.9290
0.8113 0.8113 0.8063 0.8063 0.4348 0.4348 0.6881 0.6881 0.3658 0.3658
0.7136 0.4741 0.4741 0.6423 0.6423 0.6459 0.6029 0.5402 0.5402 0.4554
0.1369 0.1369 0.2480 0.1673 0.1673 0.0339 0.0339 0.0448 0.0266 0.0266
0.0000 0.0019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8729.43542263
-Hartree energ DENC = -12056.32667003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.23223743
PAW double counting = 12859.05184558 -12300.30977894
entropy T*S EENTRO = 0.00430714
eigenvalues EBANDS = -762.46304969
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.99311726 eV
energy without entropy = -170.99742439 energy(sigma->0) = -170.99455297
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 88) ---------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) : 0.1039309E-02 (-0.6299774E-03)
number of electron 136.0000015 magnetization 0.6736550
augmentation part -7.3686749 magnetization 0.0177500
Broyden mixing:
rms(total) = 0.75741E-01 rms(broyden)= 0.75739E-01
rms(prec ) = 0.89193E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7100
2.2554 2.2554 2.1486 1.9093 1.9093 1.4183 1.4183 1.2840 1.1080 0.5544
0.5544 0.8371 0.8371 0.0355 0.0355 0.1340 0.1340 0.0000 0.0019 0.0263
0.0263 0.0426 0.1642 0.1642 0.9349 0.1901 0.4534 0.4534 0.8060 0.8060
0.3140 0.6833 0.6833 0.5741 0.5741 0.7146 0.6527 0.6527 0.4742 0.5325
0.5325 0.6406 0.6025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8729.43542263
-Hartree energ DENC = -12055.77180994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.24331865
PAW double counting = 12838.84394132 -12280.10143025
entropy T*S EENTRO = 0.00352337
eigenvalues EBANDS = -763.00544991
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.99207795 eV
energy without entropy = -170.99560132 energy(sigma->0) = -170.99325240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 89) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) : 0.2269507E-02 (-0.2307691E-03)
number of electron 136.0000015 magnetization 0.6479476
augmentation part -7.3691756 magnetization 0.0197441
Broyden mixing:
rms(total) = 0.67684E-01 rms(broyden)= 0.67682E-01
rms(prec ) = 0.79897E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7540
3.0395 3.0395 2.2394 1.8806 1.8806 1.5546 1.5546 1.2922 1.1061 0.8514
0.8514 0.4765 0.4765 0.9403 0.1841 0.1841 0.0436 0.0436 0.1200 0.1200
0.0000 0.0019 0.0263 0.0263 0.0438 0.1379 0.8358 0.8358 0.7498 0.7498
0.4828 0.4828 0.2771 0.6896 0.6896 0.7174 0.6515 0.5140 0.5140 0.5695
0.5695 0.6010 0.5648 0.5648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8729.43542263
-Hartree energ DENC = -12055.41896488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.24796914
PAW double counting = 12824.53323990 -12265.79004717
entropy T*S EENTRO = 0.00292112
eigenvalues EBANDS = -763.35145440
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.98980844 eV
energy without entropy = -170.99272956 energy(sigma->0) = -170.99078215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 90) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) : 0.1688313E-02 (-0.1375956E-03)
number of electron 136.0000015 magnetization 0.6315261
augmentation part -7.3695259 magnetization 0.0306515
Broyden mixing:
rms(total) = 0.59029E-01 rms(broyden)= 0.59028E-01
rms(prec ) = 0.69827E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7754
4.0732 4.0732 1.8402 1.8402 1.5249 1.5249 1.4985 1.1749 0.8663 0.8663
0.4782 0.4782 0.8230 0.8230 0.8468 0.7289 0.7289 0.4714 0.4714 0.7050
0.7050 0.6214 0.6214 0.5347 0.5347 0.4823 0.4823 0.3272 0.1310 0.1310
0.1440 0.1440 0.1516 0.0361 0.0361 0.0425 0.0260 0.0260 0.0017 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8729.43542263
-Hartree energ DENC = -12054.97703121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.25328069
PAW double counting = 12809.51062792 -12250.76762546
entropy T*S EENTRO = 0.00215550
eigenvalues EBANDS = -763.78543230
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.98812013 eV
energy without entropy = -170.99027563 energy(sigma->0) = -170.98883863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 91) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.2456209E-03 (-0.6630246E-04)
number of electron 136.0000015 magnetization 0.6181686
augmentation part -7.3697684 magnetization 0.0352264
Broyden mixing:
rms(total) = 0.52263E-01 rms(broyden)= 0.52262E-01
rms(prec ) = 0.61864E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7930
4.4868 4.4868 1.6522 1.6522 1.6380 1.4685 1.4685 1.0928 1.0928 1.0224
0.4985 0.4985 0.8096 0.8096 0.9006 0.7772 0.7338 0.7338 0.4941 0.4941
0.6404 0.6404 0.5763 0.5763 0.5603 0.5603 0.5104 0.5104 0.2974 0.1360
0.1360 0.1249 0.1249 0.1420 0.0351 0.0351 0.0424 0.0256 0.0256 0.0017
0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8729.43542263
-Hartree energ DENC = -12054.70515723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.25455836
PAW double counting = 12799.47867029 -12240.73609892
entropy T*S EENTRO = 0.00157478
eigenvalues EBANDS = -764.05526243
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.98836575 eV
energy without entropy = -170.98994053 energy(sigma->0) = -170.98889068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 92) ---------------------------------------
eigenvalue-minimisations : 2272
total energy-change (2. order) : 0.1614047E-02 (-0.2898728E-04)
number of electron 136.0000015 magnetization 0.6019767
augmentation part -7.3701337 magnetization 0.0319815
Broyden mixing:
rms(total) = 0.47483E-01 rms(broyden)= 0.47482E-01
rms(prec ) = 0.56086E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8082
4.5227 4.5227 1.7256 1.7256 1.5185 1.5185 1.6325 1.2789 1.2789 1.0665
0.8194 0.8194 0.5026 0.5026 0.8516 0.7449 0.7449 0.4960 0.4960 0.6956
0.6956 0.7111 0.6317 0.6317 0.5396 0.5396 0.4996 0.4996 0.6037 0.2908
0.1346 0.1346 0.1457 0.1457 0.1106 0.0345 0.0345 0.0429 0.0261 0.0261
0.0017 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8729.43542263
-Hartree energ DENC = -12054.49974729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.25525164
PAW double counting = 12792.67935048 -12233.93741474
entropy T*S EENTRO = 0.00112978
eigenvalues EBANDS = -764.25728440
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.98675170 eV
energy without entropy = -170.98788148 energy(sigma->0) = -170.98712829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 93) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) : 0.4102980E-02 (-0.5245153E-04)
number of electron 136.0000015 magnetization 0.5895508
augmentation part -7.3704657 magnetization 0.0355340
Broyden mixing:
rms(total) = 0.41038E-01 rms(broyden)= 0.41037E-01
rms(prec ) = 0.48152E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8177
4.5258 4.5258 1.8448 1.8448 1.5165 1.5165 1.6381 1.3190 1.3190 1.0768
0.8368 0.8368 0.4964 0.4964 0.7771 0.7771 0.7536 0.7536 0.7902 0.7655
0.4975 0.4975 0.6324 0.6324 0.6103 0.6103 0.5591 0.5591 0.4909 0.4909
0.2973 0.1356 0.1356 0.1680 0.1680 0.1025 0.0335 0.0335 0.0424 0.0258
0.0258 0.0018 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8729.43542263
-Hartree energ DENC = -12054.25252563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.25531402
PAW double counting = 12784.00815467 -12225.26720898
entropy T*S EENTRO = 0.00050526
eigenvalues EBANDS = -764.49872615
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.98264872 eV
energy without entropy = -170.98315398 energy(sigma->0) = -170.98281714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 94) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.6269197E-02 (-0.2557354E-04)
number of electron 136.0000015 magnetization 0.5793854
augmentation part -7.3708301 magnetization 0.0386676
Broyden mixing:
rms(total) = 0.38350E-01 rms(broyden)= 0.38350E-01
rms(prec ) = 0.44427E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8266
4.6168 4.6168 1.8299 1.8299 1.4900 1.4900 1.5448 1.4554 1.4554 1.1565
0.4842 0.4842 0.8263 0.8263 0.8782 0.8782 0.8419 0.7290 0.7290 0.7311
0.7311 0.4925 0.4925 0.6409 0.6409 0.5555 0.5555 0.5704 0.5704 0.5039
0.5039 0.3007 0.1209 0.1209 0.2026 0.1549 0.1549 0.0346 0.0346 0.0426
0.0258 0.0258 0.0018 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8729.43542263
-Hartree energ DENC = -12054.06278823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.25547324
PAW double counting = 12776.70159545 -12217.96156161
entropy T*S EENTRO = 0.00001374
eigenvalues EBANDS = -764.69317015
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.98891792 eV
energy without entropy = -170.98893166 energy(sigma->0) = -170.98892250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 95) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.8657290E-01 (-0.2720896E-02)
number of electron 136.0000014 magnetization 0.5680341
augmentation part -7.3702615 magnetization 0.0344181
Broyden mixing:
rms(total) = 0.19691E-01 rms(broyden)= 0.19662E-01
rms(prec ) = 0.22518E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8343
5.0853 5.0853 2.0733 2.0733 1.2484 1.2484 1.1462 1.1462 1.1402 1.1402
0.8564 0.8564 0.7644 0.7644 0.4710 0.4710 0.7525 0.7525 0.4781 0.4781
0.6409 0.6409 0.1964 0.1964 0.5824 0.5824 0.5880 0.5020 0.5020 0.3326
0.2047 0.1093 0.1093 0.0311 0.0311 0.0408 0.0282 0.0196 0.0000 0.0020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8729.43542263
-Hartree energ DENC = -12053.95910940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.25521569
PAW double counting = 12772.22474224 -12213.48528767
entropy T*S EENTRO = -0.00046536
eigenvalues EBANDS = -764.70947526
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.90234502 eV
energy without entropy = -170.90187966 energy(sigma->0) = -170.90218990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 96) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.8717580E-01 (-0.1953519E-02)
number of electron 136.0000014 magnetization 0.5578490
augmentation part -7.3712637 magnetization 0.0355733
Broyden mixing:
rms(total) = 0.34073E-01 rms(broyden)= 0.34065E-01
rms(prec ) = 0.38539E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8570
5.5963 5.5963 2.0763 2.0763 1.4359 1.4359 1.1251 1.1251 1.0077 1.0077
0.8841 0.8841 0.5550 0.5550 0.7766 0.7766 0.6861 0.6861 0.7865 0.6282
0.6282 0.6161 0.5708 0.5708 0.4968 0.4454 0.4454 0.1959 0.1959 0.2827
0.2401 0.2401 0.1806 0.1806 0.0284 0.0284 0.0447 0.0315 0.0129 0.0000
0.0026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8729.43542263
-Hartree energ DENC = -12053.85759410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.25462137
PAW double counting = 12767.66593813 -12208.92701246
entropy T*S EENTRO = -0.00056184
eigenvalues EBANDS = -764.89813528
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.98952081 eV
energy without entropy = -170.98895897 energy(sigma->0) = -170.98933353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 97) ---------------------------------------
eigenvalue-minimisations : 2278
total energy-change (2. order) :-0.2625680E+03 (-0.2464738E+03)
number of electron 135.9999961 magnetization 0.3368896
augmentation part -7.3184136 magnetization 2.3663830
Broyden mixing:
rms(total) = 0.66260E+01 rms(broyden)= 0.64885E+01
rms(prec ) = 0.68108E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8432
5.7110 5.7110 2.1133 2.1133 1.4504 1.4504 1.1294 1.1294 1.0101 1.0101
0.8856 0.8856 0.5570 0.5570 0.6820 0.6820 0.7613 0.7613 0.7800 0.6272
0.6211 0.6211 0.5693 0.5693 0.5107 0.4362 0.4362 0.2028 0.2028 0.2917
0.2917 0.2488 0.1269 0.1269 0.0314 0.0314 0.0445 0.0293 0.0142 0.0023
0.0004 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8729.43542263
-Hartree energ DENC = -12053.76127208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.25430775
PAW double counting = 12763.24637831 -12204.53078256
entropy T*S EENTRO = 0.00487361
eigenvalues EBANDS = -1027.54492040
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.55756476 eV
energy without entropy = -433.56243837 energy(sigma->0) = -433.55918930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 98) ---------------------------------------
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| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| Error EDDDAV: Call to ZHEGV failed. Returncode = 7 1 8 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
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