vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.02 07:58:35
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 2
MAGMOM = 34*0 0.107
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 4
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.877 0.051 0.157- 12 1.92 14 2.11 24 2.11
2 0.052 0.413 0.551- 23 2.12
3 0.319 0.036 0.828- 20 0.38 5 1.83
4 0.105 0.422 0.179- 8 1.39
5 0.202 0.117 0.840- 3 1.83 20 1.99
6 0.084 0.246 0.630- 7 2.08 18 2.28 10 2.64
7 0.949 0.303 0.760- 6 2.08 26 2.40 10 2.61
8 0.277 0.425 0.218- 4 1.39 11 2.31
9 0.416 0.573 0.692- 33 1.63 30 2.63
10 0.762 0.277 0.564- 23 2.03 26 2.60 7 2.61 6 2.64
11 0.489 0.369 0.330- 8 2.31 29 2.63
12 0.956 0.052 0.989- 1 1.92
13 0.177 0.772 0.112-
14 0.680 0.124 0.192- 1 2.11
15 0.789 0.801 0.311-
16 0.368 0.790 0.565- 21 1.28 17 2.45
17 0.617 0.712 0.557- 33 2.02 16 2.45
18 0.111 0.214 0.429- 6 2.28
19 0.465 0.613 0.023- 27 1.27
20 0.324 0.032 0.794- 3 0.38 5 1.99
21 0.344 0.851 0.606- 16 1.28 22 2.60
22 0.298 0.884 0.836- 21 2.60
23 0.793 0.379 0.581- 10 2.03 2 2.12
24 0.024 0.991 0.281- 1 2.11
25 0.099 0.563 0.813- 27 2.48
26 0.645 0.279 0.790- 7 2.40 10 2.60
27 0.348 0.596 0.946- 19 1.27 25 2.48
28 0.721 0.351 0.033-
29 0.434 0.237 0.323- 11 2.63
30 0.254 0.569 0.478- 34 1.11 31 2.35 9 2.63
31 0.080 0.581 0.300- 30 2.35
32 0.713 0.129 0.573-
33 0.446 0.637 0.599- 9 1.63 17 2.02
34 0.263 0.555 0.576- 30 1.11
35 0.290 0.012 0.597-
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The distance between some ions is very small. Please check the |
| nearest-neighbor list in the OUTCAR file. |
| I HOPE YOU KNOW WHAT YOU ARE DOING! |
| |
-----------------------------------------------------------------------------
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 2.5659458966
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 19.6631000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The overall configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1632.9616
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 19.663100000 0.000000000 0.000000000 0.050856681 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 19.663100000 10.837260000 0.130495491 0.050856681 0.092274246
position of ions in fractional coordinates (direct lattice)
0.877251040 0.051075480 0.156530400
0.052088720 0.412874150 0.550922910
0.319398080 0.036420660 0.828360730
0.104746840 0.421663990 0.178654430
0.202013460 0.117212800 0.839682210
0.084351670 0.245646660 0.630404310
0.949128640 0.303268150 0.759790660
0.276646070 0.425322390 0.218477710
0.415862630 0.573257770 0.691522550
0.762404470 0.277030370 0.564368600
0.488832220 0.369062740 0.330019010
0.955861530 0.052212730 0.988773040
0.177388380 0.772278900 0.111797680
0.679868100 0.123561710 0.192193790
0.789178870 0.801498480 0.311479100
0.368216730 0.790422030 0.565010060
0.616998640 0.711995400 0.556968470
0.110799610 0.214458540 0.428600960
0.464632070 0.612623330 0.023412830
0.324490930 0.031619730 0.794251040
0.344100490 0.850775150 0.606464360
0.297834830 0.883759380 0.836201360
0.793382080 0.379137970 0.580969180
0.023623420 0.990928430 0.280885150
0.098825020 0.563449730 0.813349320
0.644597440 0.279335510 0.789578040
0.347695120 0.596317680 0.946318400
0.720761590 0.350820060 0.033495680
0.433929680 0.237045220 0.323473190
0.253710760 0.568853030 0.477938330
0.080347840 0.580802680 0.300061100
0.713307240 0.128787100 0.573249580
0.445943530 0.637369980 0.599200620
0.262804960 0.554520850 0.576417350
0.290142120 0.011607220 0.596831950
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 1 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.065247746 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.050856681 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000
Length of vectors
0.065247746 0.050856681 0.046137123
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.065248 0.000000 0.000000 1.000000
0.000000 0.000000 0.046137 1.000000
0.065248 0.000000 0.046137 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 88
number of dos NEDOS = 301 number of ions NIONS = 35
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 207360
max r-space proj IRMAX = 1449 max aug-charges IRDMAX= 4445
dimension x,y,z NGX = 40 NGY = 96 NGZ = 54
dimension x,y,z NGXF= 80 NGYF= 192 NGZF= 108
support grid NGXF= 80 NGYF= 192 NGZF= 108
ions per type = 32 1 2
NGX,Y,Z is equivalent to a cutoff of 8.68, 8.12, 8.28 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.23, 16.57 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 12.50 32.07 17.67*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.134E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 16.00 1.00
Ionic Valenz
ZVAL = 4.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 136.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.28E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 46.66 314.85
Fermi-wavevector in a.u.,A,eV,Ry = 0.714928 1.351019 6.954243 0.511122
Thomas-Fermi vector in A = 1.802956
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 20
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1632.96
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 19.663100000 0.000000000 0.000000000 0.050856681 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 19.663100000 10.837260000 0.130495491 0.050856681 0.092274246
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.06524775 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.04613712 0.250
0.06524775 0.00000000 0.04613712 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.50000000 0.250
0.50000000 0.00000000 0.50000000 0.250
position of ions in fractional coordinates (direct lattice)
0.87725104 0.05107548 0.15653040
0.05208872 0.41287415 0.55092291
0.31939808 0.03642066 0.82836073
0.10474684 0.42166399 0.17865443
0.20201346 0.11721280 0.83968221
0.08435167 0.24564666 0.63040431
0.94912864 0.30326815 0.75979066
0.27664607 0.42532239 0.21847771
0.41586263 0.57325777 0.69152255
0.76240447 0.27703037 0.56436860
0.48883222 0.36906274 0.33001901
0.95586153 0.05221273 0.98877304
0.17738838 0.77227890 0.11179768
0.67986810 0.12356171 0.19219379
0.78917887 0.80149848 0.31147910
0.36821673 0.79042203 0.56501006
0.61699864 0.71199540 0.55696847
0.11079961 0.21445854 0.42860096
0.46463207 0.61262333 0.02341283
0.32449093 0.03161973 0.79425104
0.34410049 0.85077515 0.60646436
0.29783483 0.88375938 0.83620136
0.79338208 0.37913797 0.58096918
0.02362342 0.99092843 0.28088515
0.09882502 0.56344973 0.81334932
0.64459744 0.27933551 0.78957804
0.34769512 0.59631768 0.94631840
0.72076159 0.35082006 0.03349568
0.43392968 0.23704522 0.32347319
0.25371076 0.56885303 0.47793833
0.08034784 0.58080268 0.30006110
0.71330724 0.12878710 0.57324958
0.44594353 0.63736998 0.59920062
0.26280496 0.55452085 0.57641735
0.29014212 0.01160722 0.59683195
position of ions in cartesian coordinates (Angst):
6.72246244 1.00430227 1.69636064
0.39916107 8.11838570 5.97049482
2.44757943 0.71614308 8.97716060
0.80268551 8.29122120 1.93612451
1.54804935 2.30476701 9.09985443
0.64639528 4.83017484 6.83185541
7.27326768 5.96319196 8.23404893
2.11996650 8.36315669 2.36769975
3.18679692 11.27202486 7.49420967
5.84238169 5.44727587 6.11620925
3.74597019 7.25691756 3.57650182
7.32486249 1.02666413 10.71559052
1.35934489 15.18539724 1.21158053
5.20989724 2.42960626 2.08285407
6.04755660 15.75994476 3.37557999
2.82168162 15.54214742 6.12316092
4.72812228 14.00003675 6.03601212
0.84906849 4.21691972 4.64486004
3.56052202 12.04607380 0.25373093
2.48660645 0.62174191 8.60750503
2.63687646 16.72887685 6.57241195
2.28233809 17.37744906 9.06213155
6.07976622 7.45502782 6.29611406
0.18102863 19.48472481 3.04402540
0.75730601 11.07916839 8.81447805
4.93961464 5.49260207 8.55686251
2.66442247 11.72545417 10.25549854
5.52326814 6.89820992 0.36300139
3.32524653 4.66104387 3.50556306
1.94421092 11.18541401 5.17954195
0.61571353 11.42038118 3.25184016
5.46614471 2.53235363 6.21245474
3.41730986 12.53266965 6.49369291
2.01390069 10.90359893 6.24678469
2.22338808 0.22823393 6.46802302
--------------------------------------------------------------------------------------------------------
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 186674. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3169. kBytes
fftplans : 15017. kBytes
grid : 53760. kBytes
one-center: 215. kBytes
wavefun : 84513. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 65 NGZ = 35
(NGX = 80 NGY =192 NGZ =108)
gives a total of 56875 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 136.0000000 magnetization 0.1070000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1359
Maximum index for augmentation-charges 1051 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.151
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 4x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) : 0.1015502E+04 (-0.3810622E+04)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1061.49818581
-Hartree energ DENC = -1792.17127134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -294.24833399
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.01994859
eigenvalues EBANDS = -177.81713925
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1015.50151133 eV
energy without entropy = 1015.52145992 energy(sigma->0) = 1015.50816086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.6086135E+03 (-0.5844440E+03)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1061.49818581
-Hartree energ DENC = -1792.17127134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -294.24833399
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.00281348
eigenvalues EBANDS = -786.44777973
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 406.88800595 eV
energy without entropy = 406.89081943 energy(sigma->0) = 406.88894378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2456
total energy-change (2. order) :-0.1193492E+03 (-0.1156502E+03)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1061.49818581
-Hartree energ DENC = -1792.17127134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -294.24833399
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.02126284
eigenvalues EBANDS = -905.77850956
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 287.53882677 eV
energy without entropy = 287.56008961 energy(sigma->0) = 287.54591438
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) :-0.1240217E+02 (-0.1223493E+02)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1061.49818581
-Hartree energ DENC = -1792.17127134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -294.24833399
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.00792317
eigenvalues EBANDS = -918.20986571
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 275.13665663 eV
energy without entropy = 275.12873346 energy(sigma->0) = 275.13401557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.4212276E+00 (-0.4179910E+00)
number of electron 135.9999970 magnetization 0.0963116
augmentation part -8.3295626 magnetization 0.0634758
Broyden mixing:
rms(total) = 0.10685E+03 rms(broyden)= 0.10685E+03
rms(prec ) = 0.10690E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1061.49818581
-Hartree energ DENC = -1792.17127134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -294.24833399
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.01055068
eigenvalues EBANDS = -918.63372078
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 274.71542907 eV
energy without entropy = 274.70487839 energy(sigma->0) = 274.71191217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) : 0.2103151E+02 (-0.8715682E+02)
number of electron 135.9999975 magnetization 0.0635555
augmentation part -7.5852909 magnetization 0.2425799
Broyden mixing:
rms(total) = 0.25704E+02 rms(broyden)= 0.25704E+02
rms(prec ) = 0.25983E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8082
0.8082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1061.49818581
-Hartree energ DENC = -1993.56929091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -285.69999261
PAW double counting = 1158491.80289304 -1157935.01761974
entropy T*S EENTRO = 0.01392463
eigenvalues EBANDS = -700.37257982
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 295.74693648 eV
energy without entropy = 295.73301185 energy(sigma->0) = 295.74229493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2400
total energy-change (2. order) : 0.8159840E+01 (-0.4204460E+02)
number of electron 135.9999977 magnetization 0.0681044
augmentation part -7.6234422 magnetization -0.1273062
Broyden mixing:
rms(total) = 0.19953E+02 rms(broyden)= 0.19953E+02
rms(prec ) = 0.20506E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6013
0.8900 0.3127
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1061.49818581
-Hartree energ DENC = -1941.78092123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -285.83849160
PAW double counting = 738171.00709161 -737614.48216186
entropy T*S EENTRO = 0.01858126
eigenvalues EBANDS = -743.60692310
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 303.90677696 eV
energy without entropy = 303.88819571 energy(sigma->0) = 303.90058321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) : 0.3489721E+02 (-0.1916686E+02)
number of electron 135.9999976 magnetization 0.0651833
augmentation part -7.7473924 magnetization -0.1723321
Broyden mixing:
rms(total) = 0.33460E+02 rms(broyden)= 0.33460E+02
rms(prec ) = 0.33480E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5060
0.8462 0.4255 0.2461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1061.49818581
-Hartree energ DENC = -1937.11642019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -285.62314925
PAW double counting = 822253.35128597 -821696.80403839
entropy T*S EENTRO = -0.02089463
eigenvalues EBANDS = -713.57239439
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 338.80399101 eV
energy without entropy = 338.82488564 energy(sigma->0) = 338.81095589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.7254694E+01 (-0.5476038E+01)
number of electron 135.9999974 magnetization 0.0650483
augmentation part -7.8561660 magnetization -0.0486594
Broyden mixing:
rms(total) = 0.36666E+02 rms(broyden)= 0.36666E+02
rms(prec ) = 0.36689E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3914
0.8464 0.4262 0.2743 0.0186
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1061.49818581
-Hartree energ DENC = -1932.10741857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -285.91121899
PAW double counting = 757608.71477388 -757052.04854855
entropy T*S EENTRO = 0.01413134
eigenvalues EBANDS = -725.70202363
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 331.54929736 eV
energy without entropy = 331.53516602 energy(sigma->0) = 331.54458691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.6831112E+00 (-0.6372593E+00)
number of electron 135.9999973 magnetization 0.1037334
augmentation part -7.8496627 magnetization 0.1432028
Broyden mixing:
rms(total) = 0.37191E+02 rms(broyden)= 0.37191E+02
rms(prec ) = 0.37217E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3357
0.8430 0.4075 0.1774 0.1774 0.0730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1061.49818581
-Hartree energ DENC = -1932.14086152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -285.90533147
PAW double counting = 757067.26582519 -756510.60070542
entropy T*S EENTRO = -0.01075787
eigenvalues EBANDS = -726.33158467
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 330.86618613 eV
energy without entropy = 330.87694400 energy(sigma->0) = 330.86977209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.1206766E+01 (-0.5096419E+00)
number of electron 135.9999974 magnetization 0.2574105
augmentation part -7.8498530 magnetization 0.2537981
Broyden mixing:
rms(total) = 0.36865E+02 rms(broyden)= 0.36865E+02
rms(prec ) = 0.36899E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3717
0.8410 0.4195 0.3610 0.3610 0.1239 0.1239
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1061.49818581
-Hartree energ DENC = -1929.70455436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -286.04057335
PAW double counting = 766263.52895740 -765706.77855934
entropy T*S EENTRO = -0.01975139
eigenvalues EBANDS = -729.91570098
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 329.65941987 eV
energy without entropy = 329.67917125 energy(sigma->0) = 329.66600366
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.4109581E+00 (-0.4167394E+00)
number of electron 135.9999973 magnetization 1.2646784
augmentation part -7.8500778 magnetization 1.1059177
Broyden mixing:
rms(total) = 0.34574E+02 rms(broyden)= 0.34574E+02
rms(prec ) = 0.34608E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5943
1.0598 1.0598 0.8244 0.4486 0.4486 0.1597 0.1597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1061.49818581
-Hartree energ DENC = -1925.02289383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -286.11358390
PAW double counting = 817280.05180853 -816723.11806929
entropy T*S EENTRO = -0.00680137
eigenvalues EBANDS = -734.30968403
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 330.07037799 eV
energy without entropy = 330.07717936 energy(sigma->0) = 330.07264511
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.1022898E+02 (-0.8554256E+01)
number of electron 135.9999974 magnetization 1.6711498
augmentation part -7.9649821 magnetization 0.2029322
Broyden mixing:
rms(total) = 0.18678E+02 rms(broyden)= 0.18678E+02
rms(prec ) = 0.18900E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6182
1.2823 1.2823 0.7761 0.4613 0.4613 0.3606 0.1610 0.1610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1061.49818581
-Hartree energ DENC = -1934.51374796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -281.29246275
PAW double counting = 1179617.67509154 -1179060.31728283
entropy T*S EENTRO = 0.01062297
eigenvalues EBANDS = -740.31042343
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 319.84139943 eV
energy without entropy = 319.83077646 energy(sigma->0) = 319.83785844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.1402500E+01 (-0.5886164E+01)
number of electron 135.9999973 magnetization 1.7304243
augmentation part -7.9842404 magnetization -0.8815584
Broyden mixing:
rms(total) = 0.98428E+01 rms(broyden)= 0.98428E+01
rms(prec ) = 0.10320E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5920
1.3025 1.3025 0.7352 0.4474 0.4474 0.3864 0.3864 0.1602 0.1602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1061.49818581
-Hartree energ DENC = -1929.25188710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.08857147
PAW double counting = 1348660.07063542 -1348102.69868814
entropy T*S EENTRO = -0.01073739
eigenvalues EBANDS = -753.17145356
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 318.43889964 eV
energy without entropy = 318.44963703 energy(sigma->0) = 318.44247877
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.1166517E+02 (-0.1988275E+01)
number of electron 135.9999973 magnetization 1.7820969
augmentation part -7.8971681 magnetization -1.3394174
Broyden mixing:
rms(total) = 0.10411E+02 rms(broyden)= 0.10411E+02
rms(prec ) = 0.10776E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5791
1.3209 1.3209 0.7360 0.5064 0.5064 0.3871 0.3462 0.3462 0.1602 0.1602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1061.49818581
-Hartree energ DENC = -1941.34750548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -271.67580900
PAW double counting = 1360939.33636542 -1360382.32073907
entropy T*S EENTRO = 0.02099543
eigenvalues EBANDS = -732.49883871
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 330.10407049 eV
energy without entropy = 330.08307505 energy(sigma->0) = 330.09707201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.5238536E+01 (-0.5308072E+00)
number of electron 135.9999973 magnetization 1.8233973
augmentation part -7.9177157 magnetization -1.5068665
Broyden mixing:
rms(total) = 0.98552E+01 rms(broyden)= 0.98552E+01
rms(prec ) = 0.10181E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5983
1.3299 1.3299 0.6175 0.6175 0.7445 0.4155 0.4155 0.4234 0.3668 0.1603
0.1603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1061.49818581
-Hartree energ DENC = -1942.21123660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -269.72328309
PAW double counting = 1385287.42377885 -1384730.53883251
entropy T*S EENTRO = 0.01201346
eigenvalues EBANDS = -728.20943520
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 335.34260679 eV
energy without entropy = 335.33059334 energy(sigma->0) = 335.33860231
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.5030797E+01 (-0.6561987E+00)
number of electron 135.9999973 magnetization 1.8140424
augmentation part -7.8733998 magnetization -1.4311285
Broyden mixing:
rms(total) = 0.84291E+01 rms(broyden)= 0.84291E+01
rms(prec ) = 0.88055E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6461
1.4109 1.4109 0.9129 0.9129 0.7095 0.4475 0.4475 0.4492 0.4492 0.1603
0.1603 0.2821
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1061.49818581
-Hartree energ DENC = -1948.90451812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -268.63370995
PAW double counting = 1418743.65688202 -1418186.97320505
entropy T*S EENTRO = 0.03255034
eigenvalues EBANDS = -717.39419755
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 340.37340358 eV
energy without entropy = 340.34085324 energy(sigma->0) = 340.36255347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.8535052E+01 (-0.1723236E+01)
number of electron 135.9999973 magnetization 1.7478626
augmentation part -7.8289191 magnetization -0.7753728
Broyden mixing:
rms(total) = 0.62947E+01 rms(broyden)= 0.62946E+01
rms(prec ) = 0.65783E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6432
1.4021 1.4021 1.0497 1.0497 0.6739 0.5110 0.5110 0.1603 0.1603 0.4119
0.4119 0.4037 0.2141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1061.49818581
-Hartree energ DENC = -1959.37161452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -269.34322708
PAW double counting = 1486144.07296839 -1485587.76399007
entropy T*S EENTRO = 0.01039754
eigenvalues EBANDS = -697.28568046
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 348.90845569 eV
energy without entropy = 348.89805815 energy(sigma->0) = 348.90498984
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2192
total energy-change (2. order) : 0.2691725E+01 (-0.8038108E+00)
number of electron 135.9999974 magnetization 1.6491404
augmentation part -7.8422603 magnetization -0.0567118
Broyden mixing:
rms(total) = 0.43660E+01 rms(broyden)= 0.43660E+01
rms(prec ) = 0.46406E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6226
1.3716 1.3716 1.0862 1.0862 0.5390 0.5390 0.5769 0.5769 0.1603 0.1603
0.3318 0.3318 0.2922 0.2922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1061.49818581
-Hartree energ DENC = -1963.61495009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -269.95950081
PAW double counting = 1520088.49304482 -1519532.39376033
entropy T*S EENTRO = 0.01159866
eigenvalues EBANDS = -689.52585358
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 351.60018055 eV
energy without entropy = 351.58858189 energy(sigma->0) = 351.59631433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.3250011E+01 (-0.1445490E+00)
number of electron 135.9999974 magnetization 1.7114928
augmentation part -7.8549768 magnetization -0.0124316
Broyden mixing:
rms(total) = 0.48395E+01 rms(broyden)= 0.48395E+01
rms(prec ) = 0.50767E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6327
1.3686 1.3686 1.0919 1.0919 0.4997 0.5747 0.5747 0.5827 0.5827 0.1603
0.1603 0.3847 0.3847 0.3922 0.2724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1061.49818581
-Hartree energ DENC = -1961.01724509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -271.97510226
PAW double counting = 1513621.42470762 -1513065.30235339
entropy T*S EENTRO = 0.01631723
eigenvalues EBANDS = -693.38575633
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 348.35016967 eV
energy without entropy = 348.33385244 energy(sigma->0) = 348.34473059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) : 0.1230829E+01 (-0.3810282E-01)
number of electron 135.9999974 magnetization 1.4043111
augmentation part -7.8550110 magnetization -0.4069575
Broyden mixing:
rms(total) = 0.51448E+01 rms(broyden)= 0.51448E+01
rms(prec ) = 0.53828E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6779
1.2260 1.2260 1.3824 1.3824 0.7758 0.7758 0.6101 0.6101 0.5415 0.5415
0.1603 0.1603 0.4003 0.4003 0.3880 0.2656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1061.49818581
-Hartree energ DENC = -1961.54636320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -270.96690315
PAW double counting = 1510657.06212154 -1510100.93934461
entropy T*S EENTRO = 0.02117055
eigenvalues EBANDS = -692.63928388
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 349.58099914 eV
energy without entropy = 349.55982859 energy(sigma->0) = 349.57394229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) :-0.5717597E+01 (-0.5534910E+00)
number of electron 135.9999974 magnetization 0.7853372
augmentation part -7.8364650 magnetization -0.6607283
Broyden mixing:
rms(total) = 0.45552E+01 rms(broyden)= 0.45552E+01
rms(prec ) = 0.47898E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7524
1.7886 1.7886 1.4696 1.4696 0.8682 0.8682 0.6107 0.6107 0.1603 0.1603
0.4374 0.4374 0.5311 0.4865 0.4865 0.3529 0.2645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1061.49818581
-Hartree energ DENC = -1960.07291439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.64297403
PAW double counting = 1534928.35194125 -1534372.22627584
entropy T*S EENTRO = 0.01478234
eigenvalues EBANDS = -696.15075876
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 343.86340245 eV
energy without entropy = 343.84862011 energy(sigma->0) = 343.85847500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.4482700E+01 (-0.1709982E+01)
number of electron 135.9999974 magnetization 0.4665005
augmentation part -7.7905159 magnetization -0.6921393
Broyden mixing:
rms(total) = 0.34821E+01 rms(broyden)= 0.34820E+01
rms(prec ) = 0.36898E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7393
1.8743 1.8743 1.4989 1.4989 0.8949 0.8949 0.6095 0.6095 0.1603 0.1603
0.5216 0.5216 0.4310 0.4310 0.4457 0.2654 0.3073 0.3073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1061.49818581
-Hartree energ DENC = -1963.39718742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -279.00683185
PAW double counting = 1583317.21053868 -1582761.24264914
entropy T*S EENTRO = 0.01168922
eigenvalues EBANDS = -692.78445847
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 339.38070291 eV
energy without entropy = 339.36901369 energy(sigma->0) = 339.37680650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) :-0.1877302E+00 (-0.9755370E+00)
number of electron 135.9999974 magnetization 0.2963318
augmentation part -7.7894597 magnetization -0.3839031
Broyden mixing:
rms(total) = 0.37209E+01 rms(broyden)= 0.37209E+01
rms(prec ) = 0.38400E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7118
1.9127 1.9127 1.5021 1.5021 0.8975 0.8975 0.6096 0.6096 0.5283 0.5283
0.4335 0.4335 0.4521 0.1603 0.1603 0.3326 0.2643 0.1937 0.1937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1061.49818581
-Hartree energ DENC = -1968.05106143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -280.43767916
PAW double counting = 1606461.53722758 -1605905.73755463
entropy T*S EENTRO = 0.00554778
eigenvalues EBANDS = -686.71310932
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 339.19297271 eV
energy without entropy = 339.18742493 energy(sigma->0) = 339.19112345
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.1271689E+00 (-0.2989602E+00)
number of electron 135.9999975 magnetization 0.2437677
augmentation part -7.8208893 magnetization -0.1410620
Broyden mixing:
rms(total) = 0.38419E+01 rms(broyden)= 0.38419E+01
rms(prec ) = 0.39435E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7150
1.9482 1.9482 1.5041 1.5041 0.8986 0.8986 0.6195 0.6195 0.5329 0.5329
0.4369 0.4369 0.1603 0.1603 0.4196 0.3666 0.3666 0.2647 0.3413 0.3413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1061.49818581
-Hartree energ DENC = -1968.40550039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -280.73811203
PAW double counting = 1617107.27836931 -1616551.50655152
entropy T*S EENTRO = 0.00377815
eigenvalues EBANDS = -686.15578165
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 339.06580376 eV
energy without entropy = 339.06202561 energy(sigma->0) = 339.06454438
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.6117104E+00 (-0.1296679E+00)
number of electron 135.9999975 magnetization 0.2448134
augmentation part -7.8299293 magnetization -0.0623432
Broyden mixing:
rms(total) = 0.39556E+01 rms(broyden)= 0.39556E+01
rms(prec ) = 0.40689E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6837
1.9460 1.9460 1.5043 1.5043 0.8982 0.8982 0.6193 0.6193 0.5314 0.5314
0.4373 0.4373 0.1603 0.1603 0.4189 0.3712 0.3712 0.2647 0.3366 0.3366
0.0648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1061.49818581
-Hartree energ DENC = -1966.85464167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -280.92610351
PAW double counting = 1618810.54793500 -1618254.75449439
entropy T*S EENTRO = 0.00358333
eigenvalues EBANDS = -688.15178730
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 338.45409335 eV
energy without entropy = 338.45051002 energy(sigma->0) = 338.45289891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.7583925E-02 (-0.1240019E-01)
number of electron 135.9999974 magnetization 0.2466604
augmentation part -7.8225179 magnetization -0.0562731
Broyden mixing:
rms(total) = 0.39894E+01 rms(broyden)= 0.39894E+01
rms(prec ) = 0.41018E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6664
1.9469 1.9469 1.6684 1.3841 0.8964 0.8964 0.6185 0.6185 0.3546 0.3546
0.5172 0.4394 0.4394 0.4661 0.4661 0.3940 0.3940 0.1603 0.1603 0.2647
0.1374 0.1374
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1061.49818581
-Hartree energ DENC = -1966.87765340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -280.91989135
PAW double counting = 1618803.70236682 -1618247.90906223
entropy T*S EENTRO = 0.00354855
eigenvalues EBANDS = -688.12723300
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 338.46167728 eV
energy without entropy = 338.45812873 energy(sigma->0) = 338.46049443
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.7088281E-01 (-0.8802327E-02)
number of electron 135.9999975 magnetization 0.2221561
augmentation part -7.8200594 magnetization -0.1122382
Broyden mixing:
rms(total) = 0.39930E+01 rms(broyden)= 0.39930E+01
rms(prec ) = 0.41054E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6630
1.9567 1.9567 1.7278 1.3417 0.8897 0.8897 0.6092 0.6092 0.4661 0.4661
0.5029 0.5029 0.4396 0.4396 0.4541 0.3821 0.3821 0.1603 0.1603 0.2648
0.2223 0.2123 0.2123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1061.49818581
-Hartree energ DENC = -1966.74298243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -280.95537882
PAW double counting = 1626044.66712461 -1625488.87181790
entropy T*S EENTRO = 0.00173027
eigenvalues EBANDS = -688.29748315
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 338.39079447 eV
energy without entropy = 338.38906420 energy(sigma->0) = 338.39021771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) : 0.2969926E-01 (-0.2061772E-01)
number of electron 135.9999975 magnetization 0.1639849
augmentation part -7.8125110 magnetization -0.1910231
Broyden mixing:
rms(total) = 0.40038E+01 rms(broyden)= 0.40038E+01
rms(prec ) = 0.41105E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6717
1.9780 1.9780 1.6983 1.3626 0.8836 0.8836 0.6092 0.6092 0.6229 0.6229
0.1603 0.1603 0.4381 0.4381 0.4856 0.4856 0.4923 0.3958 0.3958 0.2646
0.3184 0.3184 0.2600 0.2600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1061.49818581
-Hartree energ DENC = -1966.90964694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -281.05796290
PAW double counting = 1630297.11628234 -1629741.32288443
entropy T*S EENTRO = 0.00052155
eigenvalues EBANDS = -687.99541778
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 338.42049373 eV
energy without entropy = 338.41997218 energy(sigma->0) = 338.42031988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1544
total energy-change (2. order) : 0.9871258E-01 (-0.1489009E+00)
number of electron 135.9999975 magnetization 0.1713664
augmentation part -7.8048375 magnetization -0.1300462
Broyden mixing:
rms(total) = 0.40831E+01 rms(broyden)= 0.40831E+01
rms(prec ) = 0.41737E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6777
1.9708 1.9708 1.7867 1.2988 0.8882 0.8882 0.7308 0.7308 0.6263 0.6263
0.1603 0.1603 0.3923 0.3923 0.5120 0.5120 0.4384 0.4384 0.4010 0.4010
0.4273 0.3592 0.2646 0.2826 0.2826
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1061.49818581
-Hartree energ DENC = -1968.16981737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -281.25040741
PAW double counting = 1634857.43736508 -1634301.67897729
entropy T*S EENTRO = 0.00151518
eigenvalues EBANDS = -686.41007377
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 338.51920631 eV
energy without entropy = 338.51769113 energy(sigma->0) = 338.51870125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.8602721E-01 (-0.1907967E-01)
number of electron 135.9999975 magnetization 0.3156421
augmentation part -7.8110792 magnetization 0.0280709
Broyden mixing:
rms(total) = 0.41364E+01 rms(broyden)= 0.41364E+01
rms(prec ) = 0.42267E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6569
1.9530 1.9530 1.7833 1.3016 0.8877 0.8877 0.7480 0.7480 0.6179 0.6179
0.4088 0.4088 0.1603 0.1603 0.4383 0.4383 0.5089 0.4729 0.4729 0.3888
0.3888 0.3386 0.2646 0.2889 0.2889 0.1523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1061.49818581
-Hartree energ DENC = -1968.22683623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -281.27794926
PAW double counting = 1635058.76657144 -1634503.01074156
entropy T*S EENTRO = 0.00086079
eigenvalues EBANDS = -686.40832798
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 338.43317910 eV
energy without entropy = 338.43231831 energy(sigma->0) = 338.43289217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.7191553E+00 (-0.6791041E-01)
number of electron 135.9999975 magnetization 0.2142561
augmentation part -7.8132860 magnetization -0.2522971
Broyden mixing:
rms(total) = 0.44124E+01 rms(broyden)= 0.44124E+01
rms(prec ) = 0.45192E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6604
1.9644 1.9644 1.7624 1.3271 0.8778 0.8778 0.7640 0.7640 0.6117 0.6117
0.4318 0.4318 0.1603 0.1603 0.5371 0.4331 0.4331 0.4776 0.4776 0.3678
0.3678 0.3658 0.3658 0.2646 0.3658 0.3322 0.3322
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1061.49818581
-Hartree energ DENC = -1967.36022589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -281.47470629
PAW double counting = 1630967.64694044 -1630411.85431306
entropy T*S EENTRO = -0.00933060
eigenvalues EBANDS = -687.82394268
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 337.71402380 eV
energy without entropy = 337.72335440 energy(sigma->0) = 337.71713400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) : 0.7049323E+00 (-0.3175720E+00)
number of electron 135.9999975 magnetization 0.2180441
augmentation part -7.8132581 magnetization 0.0486109
Broyden mixing:
rms(total) = 0.40098E+01 rms(broyden)= 0.40098E+01
rms(prec ) = 0.41022E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6424
1.9613 1.9613 1.7640 1.3281 0.8747 0.8747 0.7803 0.7803 0.4400 0.6100
0.6100 0.3249 0.3249 0.4327 0.4327 0.1603 0.1603 0.5377 0.4341 0.4341
0.4747 0.4747 0.3538 0.3538 0.3628 0.3628 0.2646 0.1136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1061.49818581
-Hartree energ DENC = -1969.04219355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -281.29068043
PAW double counting = 1639436.03827535 -1638880.31118263
entropy T*S EENTRO = 0.00627582
eigenvalues EBANDS = -685.57114036
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 338.41895607 eV
energy without entropy = 338.41268026 energy(sigma->0) = 338.41686413
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1552
total energy-change (2. order) :-0.1210268E+00 (-0.2286898E-01)
number of electron 135.9999975 magnetization 0.1812030
augmentation part -7.8144611 magnetization -0.0585347
Broyden mixing:
rms(total) = 0.40267E+01 rms(broyden)= 0.40267E+01
rms(prec ) = 0.41206E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6417
1.9508 1.9508 1.7397 1.3489 0.8768 0.8768 0.7487 0.7487 0.4507 0.4507
0.6022 0.6022 0.4648 0.4648 0.5621 0.1603 0.1603 0.4348 0.4348 0.4616
0.4616 0.3536 0.3536 0.3723 0.3723 0.2646 0.3370 0.3020 0.3020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1061.49818581
-Hartree energ DENC = -1968.72823493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -281.32155545
PAW double counting = 1637294.48111450 -1636738.74489923
entropy T*S EENTRO = 0.00444100
eigenvalues EBANDS = -685.98253852
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 338.29792925 eV
energy without entropy = 338.29348825 energy(sigma->0) = 338.29644892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 1480
total energy-change (2. order) : 0.3882747E-01 (-0.4941245E-01)
number of electron 135.9999975 magnetization 0.1836835
augmentation part -7.8129714 magnetization 0.0802387
Broyden mixing:
rms(total) = 0.40322E+01 rms(broyden)= 0.40322E+01
rms(prec ) = 0.41223E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6345
1.9554 1.9554 1.7439 1.3428 0.8781 0.8781 0.7360 0.7360 0.4944 0.6025
0.6025 0.5645 0.4654 0.4654 0.4632 0.4632 0.4341 0.4341 0.1603 0.1603
0.3684 0.3684 0.3801 0.3801 0.3478 0.2646 0.3814 0.3814 0.3133 0.3133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1061.49818581
-Hartree energ DENC = -1968.95763287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -281.32217689
PAW double counting = 1638826.48008926 -1638270.75038586
entropy T*S EENTRO = 0.00693561
eigenvalues EBANDS = -685.70967441
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 338.33675673 eV
energy without entropy = 338.32982112 energy(sigma->0) = 338.33444486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) : 0.4410805E-01 (-0.3696986E-02)
number of electron 135.9999975 magnetization 0.2012764
augmentation part -7.8129747 magnetization 0.0779054
Broyden mixing:
rms(total) = 0.40363E+01 rms(broyden)= 0.40363E+01
rms(prec ) = 0.41256E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6309
1.9464 1.9464 1.7440 1.3421 0.8808 0.8808 0.5620 0.6699 0.6699 0.5597
0.5597 0.3108 0.3108 0.5912 0.5912 0.4997 0.4997 0.1603 0.1603 0.5599
0.4356 0.4356 0.4632 0.4632 0.3686 0.3686 0.3873 0.3873 0.2646 0.3453
0.1917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1061.49818581
-Hartree energ DENC = -1968.94706771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -281.31939065
PAW double counting = 1638895.20723983 -1638339.47765792
entropy T*S EENTRO = 0.00660210
eigenvalues EBANDS = -685.67846276
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 338.38086478 eV
energy without entropy = 338.37426268 energy(sigma->0) = 338.37866408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.3201884E+00 (-0.2653936E-01)
number of electron 135.9999975 magnetization 0.1276621
augmentation part -7.8137659 magnetization 0.0462389
Broyden mixing:
rms(total) = 0.40617E+01 rms(broyden)= 0.40617E+01
rms(prec ) = 0.41545E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6686
2.0016 2.0016 1.8700 1.0639 1.0639 1.2658 0.6077 0.6077 0.8950 0.8950
0.3100 0.3100 0.5106 0.5106 0.6174 0.6174 0.1603 0.1603 0.5275 0.5275
0.5680 0.4758 0.4758 0.4387 0.4387 0.3869 0.3869 0.3912 0.3912 0.3801
0.2646 0.2731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1061.49818581
-Hartree energ DENC = -1968.73593479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -281.35090052
PAW double counting = 1636484.81141974 -1635929.07873521
entropy T*S EENTRO = 0.00804073
eigenvalues EBANDS = -686.18281542
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 338.06067642 eV
energy without entropy = 338.05263569 energy(sigma->0) = 338.05799618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 1552
total energy-change (2. order) : 0.9065927E+00 (-0.1044913E+00)
number of electron 135.9999975 magnetization -0.0560681
augmentation part -7.8042286 magnetization -0.2919402
Broyden mixing:
rms(total) = 0.40474E+01 rms(broyden)= 0.40474E+01
rms(prec ) = 0.41227E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6912
2.0952 2.0952 1.9688 1.2848 1.2848 1.2218 0.7708 0.9222 0.9222 0.5354
0.5292 0.5292 0.6351 0.6351 0.3100 0.3100 0.5855 0.5855 0.1603 0.1603
0.5759 0.3854 0.3854 0.4433 0.4433 0.4391 0.4391 0.4379 0.4379 0.2646
0.3378 0.3378 0.3390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1061.49818581
-Hartree energ DENC = -1969.59461255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -281.24236912
PAW double counting = 1648537.64839785 -1647981.93620604
entropy T*S EENTRO = 0.00271692
eigenvalues EBANDS = -684.50025983
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 338.96726911 eV
energy without entropy = 338.96455219 energy(sigma->0) = 338.96636347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) : 0.7079269E+00 (-0.1851460E+00)
number of electron 135.9999975 magnetization -0.3961022
augmentation part -7.7911227 magnetization -0.6813528
Broyden mixing:
rms(total) = 0.40334E+01 rms(broyden)= 0.40334E+01
rms(prec ) = 0.40896E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7253
2.3189 2.3189 1.7642 1.4544 1.4544 1.3818 0.8598 0.9719 0.9719 0.5222
0.7109 0.7109 0.5267 0.5267 0.6346 0.6346 0.3100 0.3100 0.5949 0.1603
0.1603 0.5167 0.5167 0.4772 0.4772 0.4402 0.4402 0.3896 0.3896 0.4123
0.3664 0.3664 0.2646 0.3036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1061.49818581
-Hartree energ DENC = -1971.17132101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -281.10815685
PAW double counting = 1679406.82457008 -1678851.15654255
entropy T*S EENTRO = 0.00925253
eigenvalues EBANDS = -682.31220810
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 339.67519598 eV
energy without entropy = 339.66594345 energy(sigma->0) = 339.67211180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) : 0.1076299E+01 (-0.3417952E+00)
number of electron 135.9999975 magnetization -0.3694942
augmentation part -7.7619700 magnetization -0.5705234
Broyden mixing:
rms(total) = 0.38609E+01 rms(broyden)= 0.38609E+01
rms(prec ) = 0.38823E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7046
2.3189 2.3189 1.7646 1.4542 1.4542 1.3814 0.8597 0.9719 0.9719 0.5222
0.7108 0.7108 0.5268 0.5268 0.6346 0.6346 0.3100 0.3100 0.5949 0.1603
0.1603 0.5169 0.5169 0.4772 0.4772 0.4402 0.4402 0.3896 0.3896 0.4123
0.3664 0.3664 0.2646 0.3036 0.0018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1061.49818581
-Hartree energ DENC = -1974.25904669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -280.65878733
PAW double counting = 1711471.39659764 -1710915.80572868
entropy T*S EENTRO = 0.01859039
eigenvalues EBANDS = -678.52973217
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 340.75149504 eV
energy without entropy = 340.73290465 energy(sigma->0) = 340.74529825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) :-0.9068775E-01 (-0.5548053E-01)
number of electron 135.9999975 magnetization -0.3943707
augmentation part -7.7666708 magnetization -0.6744430
Broyden mixing:
rms(total) = 0.38352E+01 rms(broyden)= 0.38352E+01
rms(prec ) = 0.38564E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6931
2.3155 2.3155 1.8111 1.4581 1.4581 1.3460 0.8636 0.9707 0.9707 0.5208
0.7101 0.7101 0.5267 0.5267 0.6314 0.6314 0.3100 0.3100 0.5930 0.1603
0.1603 0.5177 0.5177 0.4761 0.4761 0.4397 0.4397 0.3896 0.3896 0.4121
0.3666 0.3666 0.2646 0.3026 0.1464 0.1464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1061.49818581
-Hartree energ DENC = -1974.06959484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -280.71378052
PAW double counting = 1709757.80973885 -1709202.21690271
entropy T*S EENTRO = 0.01803634
eigenvalues EBANDS = -678.75629170
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 340.66080730 eV
energy without entropy = 340.64277096 energy(sigma->0) = 340.65479518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.6586448E-02 (-0.9498102E-02)
number of electron 135.9999975 magnetization -0.4200963
augmentation part -7.7672274 magnetization -0.6040496
Broyden mixing:
rms(total) = 0.38544E+01 rms(broyden)= 0.38544E+01
rms(prec ) = 0.38755E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6946
2.2940 2.2940 1.7305 1.4700 1.4700 1.4047 0.8749 0.9646 0.9646 0.5168
0.7074 0.7074 0.6325 0.6325 0.5276 0.5276 0.3100 0.3100 0.4274 0.4274
0.6084 0.1603 0.1603 0.5150 0.5150 0.4751 0.4751 0.4405 0.4405 0.3893
0.3893 0.4122 0.3642 0.3642 0.2646 0.3104 0.2208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1061.49818581
-Hartree energ DENC = -1974.26234481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -280.67414953
PAW double counting = 1712322.38656442 -1711766.79794171
entropy T*S EENTRO = 0.01793046
eigenvalues EBANDS = -678.59226697
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 340.66739374 eV
energy without entropy = 340.64946329 energy(sigma->0) = 340.66141692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) :-0.2093550E-01 (-0.2346070E-01)
number of electron 135.9999975 magnetization -0.3352164
augmentation part -7.7673030 magnetization -0.3328903
Broyden mixing:
rms(total) = 0.39498E+01 rms(broyden)= 0.39498E+01
rms(prec ) = 0.39695E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6925
2.3070 2.3070 1.6856 1.4565 1.4565 1.4402 0.8427 0.9669 0.9669 0.5715
0.7042 0.7042 0.4855 0.6269 0.6269 0.3100 0.3100 0.5233 0.5233 0.4701
0.4701 0.6152 0.1603 0.1603 0.5117 0.5117 0.4727 0.4727 0.4405 0.4405
0.3892 0.3892 0.4149 0.3616 0.3616 0.3251 0.2646 0.2666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1061.49818581
-Hartree energ DENC = -1975.17582401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -280.71133909
PAW double counting = 1707094.98895199 -1706539.41680310
entropy T*S EENTRO = 0.01614167
eigenvalues EBANDS = -677.64427111
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 340.64645824 eV
energy without entropy = 340.63031657 energy(sigma->0) = 340.64107769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 1544
total energy-change (2. order) :-0.1873872E+00 (-0.8676869E-01)
number of electron 135.9999975 magnetization -0.4903404
augmentation part -7.7672801 magnetization -0.8873844
Broyden mixing:
rms(total) = 0.37895E+01 rms(broyden)= 0.37895E+01
rms(prec ) = 0.38092E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6746
2.3076 2.3076 1.6863 1.4571 1.4571 1.4393 0.8473 0.9672 0.9672 0.5503
0.7046 0.7046 0.4678 0.6267 0.6267 0.5231 0.5231 0.3100 0.3100 0.4612
0.4612 0.6152 0.1603 0.1603 0.5117 0.5117 0.4726 0.4726 0.4404 0.4404
0.3892 0.3892 0.4150 0.3613 0.3613 0.3269 0.2646 0.0432 0.2685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1061.49818581
-Hartree energ DENC = -1973.99114676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -280.85113448
PAW double counting = 1704556.96901468 -1704001.38005913
entropy T*S EENTRO = 0.01750737
eigenvalues EBANDS = -678.89471256
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 340.45907101 eV
energy without entropy = 340.44156364 energy(sigma->0) = 340.45323522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) : 0.4452543E+00 (-0.7948351E-01)
number of electron 135.9999976 magnetization -0.2354687
augmentation part -7.7632462 magnetization -0.3278088
Broyden mixing:
rms(total) = 0.38134E+01 rms(broyden)= 0.38134E+01
rms(prec ) = 0.38327E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7118
2.3093 2.3093 1.6611 1.4555 1.4555 1.4604 1.0394 1.0394 0.9573 0.9573
0.7515 0.7515 0.5115 0.7119 0.7119 0.3100 0.3100 0.5289 0.5289 0.6299
0.6299 0.6128 0.1603 0.1603 0.5123 0.5123 0.4749 0.4749 0.4369 0.4369
0.3886 0.3886 0.4147 0.4147 0.4193 0.3744 0.3582 0.3582 0.2646 0.2871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1061.49818581
-Hartree energ DENC = -1975.73552260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -280.53956869
PAW double counting = 1710717.94478773 -1710162.38372423
entropy T*S EENTRO = 0.01251343
eigenvalues EBANDS = -676.98376224
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 340.90432529 eV
energy without entropy = 340.89181186 energy(sigma->0) = 340.90015415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 1520
total energy-change (2. order) :-0.5532410E+00 (-0.1010899E+00)
number of electron 135.9999975 magnetization -0.7047519
augmentation part -7.7668448 magnetization -1.1449447
Broyden mixing:
rms(total) = 0.38093E+01 rms(broyden)= 0.38093E+01
rms(prec ) = 0.38284E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7342
2.2877 2.2877 1.3719 1.3719 1.3589 1.3589 1.5537 1.5537 0.9290 0.9098
0.9098 0.8847 0.8847 0.5120 0.7004 0.7004 0.3100 0.3100 0.5288 0.5288
0.6448 0.6448 0.1603 0.1603 0.6005 0.5247 0.5247 0.4913 0.4913 0.3890
0.3890 0.4446 0.4446 0.4116 0.4116 0.4402 0.3873 0.3680 0.3680 0.2646
0.2892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1061.49818581
-Hartree energ DENC = -1973.55847745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -280.94769987
PAW double counting = 1697773.82901933 -1697218.23514501
entropy T*S EENTRO = 0.02340539
eigenvalues EBANDS = -679.34961996
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 340.35108432 eV
energy without entropy = 340.32767893 energy(sigma->0) = 340.34328252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 1528
total energy-change (2. order) : 0.3342888E+00 (-0.2049252E+00)
number of electron 135.9999976 magnetization -0.6552723
augmentation part -7.7687605 magnetization -0.8737647
Broyden mixing:
rms(total) = 0.37002E+01 rms(broyden)= 0.37002E+01
rms(prec ) = 0.37261E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7228
2.2750 2.2750 1.4640 1.4640 1.5534 1.5534 1.3418 1.3418 0.9310 0.9145
0.9145 0.8964 0.8964 0.5120 0.7026 0.7026 0.3100 0.3100 0.5288 0.5288
0.6446 0.6446 0.1603 0.1603 0.6006 0.5236 0.5236 0.4935 0.4935 0.3890
0.3890 0.4444 0.4444 0.4143 0.4143 0.4382 0.3867 0.3676 0.3676 0.2646
0.2892 0.0890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1061.49818581
-Hartree energ DENC = -1977.18945834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -280.50241891
PAW double counting = 1703238.49222520 -1702682.95626568
entropy T*S EENTRO = 0.01525537
eigenvalues EBANDS = -675.76356643
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 340.68537309 eV
energy without entropy = 340.67011772 energy(sigma->0) = 340.68028797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) :-0.1573644E+00 (-0.2274474E-01)
number of electron 135.9999976 magnetization -0.6325865
augmentation part -7.7738520 magnetization -0.9459119
Broyden mixing:
rms(total) = 0.37526E+01 rms(broyden)= 0.37526E+01
rms(prec ) = 0.37832E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7275
2.2728 2.2728 1.6025 1.6025 1.3393 1.3393 1.5499 1.5499 0.9338 0.9025
0.9025 0.9069 0.9069 0.5119 0.6980 0.6980 0.3100 0.3100 0.5289 0.5289
0.6398 0.6398 0.1603 0.1603 0.6084 0.4130 0.4130 0.5172 0.5172 0.4843
0.4843 0.3890 0.3890 0.4449 0.4449 0.3985 0.3985 0.4323 0.3899 0.3690
0.3690 0.2646 0.2895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1061.49818581
-Hartree energ DENC = -1976.70592182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -280.55044201
PAW double counting = 1706374.33599645 -1705818.79368861
entropy T*S EENTRO = 0.01380141
eigenvalues EBANDS = -676.36133865
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 340.52800866 eV
energy without entropy = 340.51420725 energy(sigma->0) = 340.52340819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) :-0.9922476E-01 (-0.5745040E-02)
number of electron 135.9999976 magnetization -0.5867525
augmentation part -7.7679144 magnetization -0.9801073
Broyden mixing:
rms(total) = 0.37934E+01 rms(broyden)= 0.37934E+01
rms(prec ) = 0.38253E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7126
2.2723 2.2723 1.6164 1.6164 1.3388 1.3388 1.5498 1.5498 0.9340 0.9028
0.9028 0.9069 0.9069 0.5119 0.6978 0.6978 0.3100 0.3100 0.5289 0.5289
0.6398 0.6398 0.6083 0.1603 0.1603 0.4190 0.4190 0.5172 0.5172 0.4845
0.4845 0.3890 0.3890 0.4449 0.4449 0.3991 0.3991 0.4322 0.3898 0.3690
0.3690 0.2646 0.2895 0.0324
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1061.49818581
-Hartree energ DENC = -1976.32764300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -280.57099686
PAW double counting = 1711069.70197449 -1710514.15446617
entropy T*S EENTRO = 0.01252176
eigenvalues EBANDS = -676.82220821
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 340.42878390 eV
energy without entropy = 340.41626214 energy(sigma->0) = 340.42460998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) :-0.1204359E+00 (-0.5726639E-02)
number of electron 135.9999976 magnetization -4.2874514
augmentation part -7.7590461 magnetization -4.7555834
Broyden mixing:
rms(total) = 0.38533E+01 rms(broyden)= 0.38533E+01
rms(prec ) = 0.38869E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7487
1.8773 2.3869 2.0007 1.2352 1.2352 1.5091 1.5091 1.0033 1.0033 1.2041
1.2041 0.3972 0.3972 0.8866 0.8866 0.2100 0.7400 0.7400 0.5451 0.5451
0.4582 0.4582 0.6656 0.6656 0.2987 0.2987 0.5267 0.5267 0.4544 0.4544
0.2857 0.2857 0.2602 0.4178 0.4178 0.3618 0.3618 0.4244 0.4244 0.3842
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1061.49818581
-Hartree energ DENC = -1975.91848991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -280.61626567
PAW double counting = 1714159.90698870 -1713604.35648608
entropy T*S EENTRO = 0.01259374
eigenvalues EBANDS = -677.30959462
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 340.30834804 eV
energy without entropy = 340.29575430 energy(sigma->0) = 340.30415013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 1496
total energy-change (2. order) : 0.6323870E+02 (-0.2592283E+02)
number of electron 135.9999978 magnetization -4.8116284
augmentation part -7.8521582 magnetization -3.5649289
Broyden mixing:
rms(total) = 0.48769E+01 rms(broyden)= 0.48768E+01
rms(prec ) = 0.50105E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7451
1.8980 2.4469 1.9887 1.5220 1.5220 1.1499 1.1499 1.1238 1.1238 1.0165
1.0165 0.4126 0.4126 0.8935 0.8935 0.2157 0.7654 0.7654 0.4619 0.4619
0.6145 0.6145 0.7321 0.7321 0.5021 0.5021 0.3209 0.3209 0.5362 0.5362
0.1892 0.4214 0.4214 0.2598 0.2932 0.2932 0.3932 0.3932 0.4247 0.4247
0.3829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1061.49818581
-Hartree energ DENC = -2001.57380586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -229.76006131
PAW double counting = 1519477.65746519 -1518921.71497221
entropy T*S EENTRO = -0.00856731
eigenvalues EBANDS = -639.64260936
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 403.54705103 eV
energy without entropy = 403.55561834 energy(sigma->0) = 403.54990680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) : 0.1352201E+02 (-0.7506643E+01)
number of electron 135.9999979 magnetization -4.8129624
augmentation part -8.0262161 magnetization -4.8149857
Broyden mixing:
rms(total) = 0.10406E+03 rms(broyden)= 0.10406E+03
rms(prec ) = 0.10407E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7271
1.8959 2.4465 1.9887 1.5215 1.5215 1.1395 1.1395 1.1260 1.1260 1.0186
1.0186 0.8947 0.8947 0.4155 0.4155 0.7654 0.7654 0.2184 0.6129 0.6129
0.4622 0.4622 0.7315 0.7315 0.0001 0.5026 0.5026 0.3178 0.3178 0.5363
0.5363 0.1932 0.4235 0.4235 0.3887 0.3887 0.4232 0.4232 0.2603 0.2960
0.2960 0.3827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1061.49818581
-Hartree energ DENC = -2014.43779496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -210.26951516
PAW double counting = 1473972.94361043 -1473417.45882628
entropy T*S EENTRO = -0.01967170
eigenvalues EBANDS = -632.27834690
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 417.06905732 eV
energy without entropy = 417.08872902 energy(sigma->0) = 417.07561455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) :-0.4935168E+00 (-0.1908462E+01)
number of electron 135.9999979 magnetization -4.8143087
augmentation part -8.0462469 magnetization -4.7215355
Broyden mixing:
rms(total) = 0.12397E+03 rms(broyden)= 0.12397E+03
rms(prec ) = 0.12398E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7101
2.4468 1.8947 1.9892 1.5216 1.5216 1.1391 1.1391 1.1262 1.1262 1.0179
1.0179 0.8943 0.8943 0.4158 0.4158 0.7644 0.7644 0.2183 0.7328 0.7328
0.6120 0.6120 0.4622 0.4622 0.5029 0.5029 0.0010 0.0010 0.5358 0.5358
0.3167 0.3167 0.4241 0.4241 0.1932 0.3873 0.3873 0.4241 0.4241 0.2970
0.2970 0.2605 0.3824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1061.49818581
-Hartree energ DENC = -2014.19785468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -210.47059114
PAW double counting = 1473770.12840340 -1473214.61919427
entropy T*S EENTRO = -0.02178574
eigenvalues EBANDS = -632.83303899
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 416.57554047 eV
energy without entropy = 416.59732621 energy(sigma->0) = 416.58280238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 2384
total energy-change (2. order) :-0.1286190E+01 (-0.1747221E+00)
number of electron 135.9999979 magnetization -4.8238849
augmentation part -8.0557643 magnetization -4.7713459
Broyden mixing:
rms(total) = 0.14956E+03 rms(broyden)= 0.14956E+03
rms(prec ) = 0.14957E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6940
1.8753 2.4474 1.9891 1.5196 1.5196 1.1495 1.1495 1.1249 1.1249 1.0159
1.0159 0.9002 0.9002 0.4162 0.4162 0.7651 0.7651 0.2191 0.7307 0.7307
0.6113 0.6113 0.4625 0.4625 0.5029 0.5029 0.0014 0.0014 0.0010 0.5343
0.5343 0.3169 0.3169 0.1941 0.4245 0.4245 0.4256 0.4256 0.3856 0.3856
0.2612 0.2969 0.2969 0.3815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1061.49818581
-Hartree energ DENC = -2014.22820921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -210.40764998
PAW double counting = 1473701.56882952 -1473146.07275733
entropy T*S EENTRO = -0.02312392
eigenvalues EBANDS = -634.13734074
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 415.28935025 eV
energy without entropy = 415.31247417 energy(sigma->0) = 415.29705822
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.1476970E+02 (-0.5085812E+01)
number of electron 135.9999979 magnetization -4.6284523
augmentation part -8.1529743 magnetization -4.8352039
Broyden mixing:
rms(total) = 0.48518E+03 rms(broyden)= 0.48518E+03
rms(prec ) = 0.48518E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6491
2.4505 1.5425 1.5425 1.4896 1.2248 1.2248 0.6350 1.1170 1.1170 0.7751
0.7751 0.9220 0.9220 0.8366 0.2440 0.7115 0.7115 0.3559 0.3559 0.4884
0.4884 0.5623 0.5623 0.5072 0.5072 0.3760 0.3760 0.4888 0.4888 0.4899
0.2672 0.2672 0.3456 0.3456 0.3010 0.1275 0.0195 0.0009 0.0009 0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1061.49818581
-Hartree energ DENC = -2014.46972932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -210.11986673
PAW double counting = 1473302.49855314 -1472747.10211629
entropy T*S EENTRO = -0.02799846
eigenvalues EBANDS = -648.84879051
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 400.51965373 eV
energy without entropy = 400.54765219 energy(sigma->0) = 400.52898655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.5004983E+02 (-0.1072140E+03)
number of electron 135.9999981 magnetization -4.6511549
augmentation part -8.1239394 magnetization -4.7211408
Broyden mixing:
rms(total) = 0.24125E+03 rms(broyden)= 0.24125E+03
rms(prec ) = 0.24126E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6333
2.4577 1.5434 1.5434 1.4816 1.2216 1.2216 0.6371 1.1221 1.1221 0.7768
0.7768 0.9185 0.9185 0.2450 0.8339 0.7091 0.7091 0.3567 0.3567 0.4879
0.4879 0.5667 0.5667 0.3751 0.3751 0.5057 0.5057 0.4912 0.4858 0.4858
0.2681 0.2681 0.3438 0.3438 0.3013 0.1310 0.0192 0.0008 0.0009 0.0009
0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1061.49818581
-Hartree energ DENC = -2028.99725513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -177.97924953
PAW double counting = 1446784.58636819 -1446232.38834076
entropy T*S EENTRO = -0.00163939
eigenvalues EBANDS = -713.33966211
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 350.46982317 eV
energy without entropy = 350.47146256 energy(sigma->0) = 350.47036964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) :-0.4299207E+03 (-0.2039887E+03)
number of electron 135.9999983 magnetization -4.8804107
augmentation part -8.1608211 magnetization -7.5374554
Broyden mixing:
rms(total) = 0.77709E+03 rms(broyden)= 0.77709E+03
rms(prec ) = 0.77709E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6184
2.4646 1.5467 1.5467 1.4818 1.2223 1.2223 1.1235 1.1235 0.6319 0.7768
0.7768 0.9175 0.9175 0.8395 0.2458 0.7098 0.7098 0.4822 0.4822 0.3562
0.3562 0.5575 0.5575 0.5110 0.5110 0.3810 0.3810 0.4848 0.4848 0.4928
0.2658 0.2658 0.3532 0.3408 0.2998 0.1308 0.0123 0.0076 0.0009 0.0009
0.0009 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1061.49818581
-Hartree energ DENC = -2029.26715630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -178.49901191
PAW double counting = 1446764.04878284 -1446213.82400645
entropy T*S EENTRO = -0.02451553
eigenvalues EBANDS = -1140.47454451
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -79.45084996 eV
energy without entropy = -79.42633443 energy(sigma->0) = -79.44267812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) : 0.5190055E+03 (-0.1757245E+03)
number of electron 135.9999980 magnetization -2.0471338
augmentation part -8.2450489 magnetization -3.4807524
Broyden mixing:
rms(total) = 0.14177E+03 rms(broyden)= 0.14176E+03
rms(prec ) = 0.14178E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6048
2.4700 1.5504 1.5504 1.4821 1.2275 1.2275 1.1234 1.1234 0.6292 0.7850
0.7850 0.9169 0.9169 0.8381 0.2476 0.7093 0.7093 0.4834 0.4834 0.3562
0.3562 0.5631 0.5631 0.3822 0.3822 0.4998 0.4998 0.4938 0.4866 0.4866
0.2572 0.2572 0.3626 0.3352 0.2990 0.1375 0.0164 0.0078 0.0036 0.0009
0.0008 0.0008 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1061.49818581
-Hartree energ DENC = -2035.06581033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -165.49707078
PAW double counting = 1442497.98271005 -1441937.97020771
entropy T*S EENTRO = -0.01312197
eigenvalues EBANDS = -638.47140559
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 439.55469555 eV
energy without entropy = 439.56781753 energy(sigma->0) = 439.55906955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) :-0.1594300E+02 (-0.7270704E+02)
number of electron 135.9999977 magnetization -4.6974705
augmentation part -8.0123906 magnetization -1.5701858
Broyden mixing:
rms(total) = 0.93034E+01 rms(broyden)= 0.93011E+01
rms(prec ) = 0.94470E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6011
2.4672 1.4938 1.4938 1.4860 1.2152 1.2152 1.1612 1.1612 0.5960 0.8498
0.8498 0.9079 0.9079 0.8770 0.2571 0.7019 0.7019 0.3945 0.3945 0.4767
0.4767 0.5813 0.5813 0.3743 0.3743 0.5017 0.5017 0.5151 0.4861 0.4861
0.3578 0.3578 0.3489 0.3281 0.2733 0.1038 0.1038 0.0395 0.0378 0.0087
0.0010 0.0008 0.0008 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1061.49818581
-Hartree energ DENC = -1980.33337035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -213.57652285
PAW double counting = 1483000.41855237 -1482444.49953354
entropy T*S EENTRO = 0.01484899
eigenvalues EBANDS = -657.00187792
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 423.61169860 eV
energy without entropy = 423.59684960 energy(sigma->0) = 423.60674893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) : 0.8743858E+02 (-0.3444277E+02)
number of electron 135.9999976 magnetization -7.4907608
augmentation part -7.7792258 magnetization -6.9412097
Broyden mixing:
rms(total) = 0.10221E+02 rms(broyden)= 0.10221E+02
rms(prec ) = 0.10341E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5672
2.4406 1.3258 1.3258 0.7525 1.2716 1.1034 1.1034 0.7431 0.7431 0.8425
0.8425 0.8205 0.8205 0.7624 0.7624 0.2211 0.6095 0.6095 0.4153 0.4153
0.1213 0.1608 0.1608 0.5466 0.5466 0.4805 0.4805 0.3988 0.3988 0.3037
0.3037 0.3422 0.2889 0.1655 0.0466 0.0086 0.0009 0.0009 0.0009 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1061.49818581
-Hartree energ DENC = -2016.85590689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -128.20164807
PAW double counting = 1673620.37102337 -1673067.60870413
entropy T*S EENTRO = -0.03075785
eigenvalues EBANDS = -615.21333064
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 511.05027767 eV
energy without entropy = 511.08103552 energy(sigma->0) = 511.06053029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 61) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.5988259E+02 (-0.1855707E+04)
number of electron 135.9999978 magnetization -7.4538141
augmentation part -7.6821447 magnetization -6.7646376
Broyden mixing:
rms(total) = 0.91316E+03 rms(broyden)= 0.91316E+03
rms(prec ) = 0.91316E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5535
2.4407 1.3224 1.3224 1.2811 0.7530 1.1089 1.1089 0.7435 0.7435 0.8448
0.8448 0.8194 0.8194 0.7568 0.7568 0.6098 0.6098 0.2211 0.4155 0.4155
0.1202 0.1602 0.1602 0.5468 0.5468 0.4807 0.4807 0.3987 0.3987 0.3038
0.3038 0.3423 0.2889 0.1656 0.0466 0.0086 0.0010 0.0009 0.0009 0.0003
0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1061.49818581
-Hartree energ DENC = -2061.89259685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1.08724309
PAW double counting = 1547442.03359893 -1546458.09402348
entropy T*S EENTRO = -0.00477726
eigenvalues EBANDS = -1190.55136346
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 451.16768286 eV
energy without entropy = 451.17246012 energy(sigma->0) = 451.16927528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 62) ---------------------------------------
eigenvalue-minimisations : 2312
total energy-change (2. order) : 0.1806121E+03 (-0.7694380E+02)
number of electron 135.9999975 magnetization -7.4538243
augmentation part -7.9366617 magnetization -5.3487816
Broyden mixing:
rms(total) = 0.92910E+03 rms(broyden)= 0.92910E+03
rms(prec ) = 0.92911E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5403
2.4408 1.3223 1.3223 0.7524 1.2816 1.1088 1.1088 0.7433 0.7433 0.8445
0.8445 0.8192 0.8192 0.7570 0.7570 0.2213 0.6100 0.6100 0.4149 0.4149
0.1203 0.1600 0.1600 0.5468 0.5468 0.4810 0.4810 0.3986 0.3986 0.3042
0.3042 0.3422 0.2890 0.1656 0.0466 0.0086 0.0009 0.0009 0.0009 0.0005
0.0000 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1061.49818581
-Hartree energ DENC = -2061.43535182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 13.79628473
PAW double counting = 1548242.40929188 -1547544.19012839
entropy T*S EENTRO = -0.02173746
eigenvalues EBANDS = -737.36821842
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 631.77974241 eV
energy without entropy = 631.80147987 energy(sigma->0) = 631.78698823
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 63) ---------------------------------------
eigenvalue-minimisations : 2248
total energy-change (2. order) :-0.2045170E+02 (-0.7520457E+01)
number of electron 135.9999975 magnetization -7.4725352
augmentation part -7.9549227 magnetization -3.7223590
Broyden mixing:
rms(total) = 0.94954E+03 rms(broyden)= 0.94954E+03
rms(prec ) = 0.94955E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5277
2.4407 1.3238 1.3238 1.2766 0.7540 1.1084 1.1084 0.7434 0.7434 0.8435
0.8435 0.8169 0.8169 0.7585 0.7585 0.6100 0.6100 0.2222 0.4153 0.4153
0.1170 0.1610 0.1610 0.5480 0.5480 0.4821 0.4821 0.3986 0.3986 0.3025
0.3025 0.3431 0.2885 0.1669 0.0467 0.0086 0.0010 0.0009 0.0009 0.0007
0.0004 0.0004 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1061.49818581
-Hartree energ DENC = -2061.48195673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 18.51309006
PAW double counting = 1548276.16524084 -1547580.28088431
entropy T*S EENTRO = -0.00852941
eigenvalues EBANDS = -760.16851603
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 611.32804630 eV
energy without entropy = 611.33657571 energy(sigma->0) = 611.33088944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 64) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.3804194E+03 (-0.1026696E+03)
number of electron 135.9999974 magnetization -7.4487603
augmentation part -8.0131687 magnetization -3.1161904
Broyden mixing:
rms(total) = 0.12298E+04 rms(broyden)= 0.12298E+04
rms(prec ) = 0.12298E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5157
2.4407 1.3234 1.3234 1.2774 0.7541 1.1084 1.1084 0.7438 0.7438 0.8435
0.8435 0.8171 0.8171 0.7578 0.7578 0.6103 0.6103 0.2221 0.4157 0.4157
0.1168 0.1610 0.1610 0.5479 0.5479 0.4817 0.4817 0.3984 0.3984 0.3029
0.3029 0.3435 0.2878 0.1666 0.0466 0.0086 0.0009 0.0009 0.0009 0.0006
0.0003 0.0003 0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1061.49818581
-Hartree energ DENC = -2061.85326150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21.87950845
PAW double counting = 1547759.28534966 -1546984.06692420
entropy T*S EENTRO = -0.00745033
eigenvalues EBANDS = -1222.91814606
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 230.90867791 eV
energy without entropy = 230.91612824 energy(sigma->0) = 230.91116136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 65) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.6712034E+03 (-0.2503260E+02)
number of electron 135.9999976 magnetization -11.0989842
augmentation part -7.9564260 magnetization -5.8056635
Broyden mixing:
rms(total) = 0.12977E+04 rms(broyden)= 0.12977E+04
rms(prec ) = 0.12977E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4727
2.3471 1.1396 1.1396 1.4447 1.2598 0.9243 0.9243 0.8404 0.8404 0.5212
0.5212 0.3018 0.3018 0.7232 0.7232 0.5622 0.5622 0.5651 0.5651 0.1510
0.3402 0.3402 0.4574 0.3443 0.3443 0.2544 0.1800 0.1800 0.0457 0.0457
0.0087 0.0017 0.0017 0.0017 0.0008 0.0011 0.0011 0.0006 0.0000 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1061.49818581
-Hartree energ DENC = -2061.51076039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 32.54481514
PAW double counting = 1548020.49556356 -1547368.87086238
entropy T*S EENTRO = -0.02028468
eigenvalues EBANDS = -1781.52278005
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -440.29470692 eV
energy without entropy = -440.27442224 energy(sigma->0) = -440.28794536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 66) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) : 0.1095634E+04 (-0.4942599E+03)
number of electron 135.9999985 magnetization -17.7435400
augmentation part -7.8183322 magnetization -10.1390367
Broyden mixing:
rms(total) = 0.12749E+03 rms(broyden)= 0.12749E+03
rms(prec ) = 0.12762E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4659
2.3478 1.1701 1.1701 1.4434 1.2650 0.9007 0.9007 0.8408 0.8408 0.5356
0.5356 0.7208 0.7208 0.2983 0.2983 0.5632 0.5632 0.5677 0.5677 0.4680
0.3443 0.3443 0.1338 0.1338 0.3530 0.3530 0.2463 0.1804 0.1804 0.0480
0.0480 0.0087 0.0024 0.0024 0.0016 0.0009 0.0009 0.0009 0.0006 0.0000
0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1061.49818581
-Hartree energ DENC = -2161.12703675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 189.67579179
PAW double counting = 1368325.66327516 -1367754.94966952
entropy T*S EENTRO = -0.00775171
eigenvalues EBANDS = -662.50457208
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 655.33963877 eV
energy without entropy = 655.34739048 energy(sigma->0) = 655.34222268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 67) ---------------------------------------
eigenvalue-minimisations : 2784
total energy-change (2. order) :-0.1068371E+06 (-0.1009631E+06)
number of electron 135.9999960 magnetization -17.7047124
augmentation part -7.6506180 magnetization -33.0681480
Broyden mixing:
rms(total) = 0.20879E+04 rms(broyden)= 0.20879E+04
rms(prec ) = 0.20879E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4548
2.3502 1.1699 1.1699 1.4438 1.2637 0.9038 0.9038 0.8435 0.8435 0.5360
0.5360 0.7179 0.7179 0.2947 0.2947 0.5645 0.5645 0.5657 0.5657 0.4680
0.3445 0.3445 0.1351 0.1351 0.3525 0.3525 0.2486 0.1752 0.1752 0.0501
0.0501 0.0087 0.0023 0.0023 0.0016 0.0005 0.0005 0.0007 0.0007 0.0006
0.0002 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1061.49818581
-Hartree energ DENC = -2320.68675328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 528.60641716
PAW double counting = 1378035.18198320 -1378002.02477436
entropy T*S EENTRO = -0.00920307
eigenvalues EBANDS = -107141.46205780
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -106181.80478627 eV
energy without entropy = -106181.79558321 energy(sigma->0) = -106181.80171858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 68) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) : 0.7956663E+05 (-0.5376450E+04)
number of electron 136.0000175 magnetization -17.3577509
augmentation part -10.0949121 magnetization -26.6281719
Broyden mixing:
rms(total) = 0.26361E+04 rms(broyden)= 0.26361E+04
rms(prec ) = 0.26361E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4441
2.3488 1.1776 1.1776 1.4416 1.2645 0.8950 0.8950 0.8496 0.8496 0.5419
0.5419 0.7137 0.7137 0.2924 0.2924 0.5637 0.5637 0.5630 0.5630 0.4690
0.3403 0.3403 0.1378 0.1378 0.3503 0.3503 0.2503 0.1767 0.1767 0.0502
0.0502 0.0087 0.0023 0.0023 0.0016 0.0008 0.0008 0.0009 0.0009 0.0006
0.0002 0.0002 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1061.49818581
-Hartree energ DENC = -2319.89729185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 567.64353162
PAW double counting = 1381033.78847852 -1380754.97317979
entropy T*S EENTRO = -0.02122410
eigenvalues EBANDS = -27860.30109996
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -26615.17118368 eV
energy without entropy = -26615.14995958 energy(sigma->0) = -26615.16410898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 69) ---------------------------------------
eigenvalue-minimisations : 2296
total energy-change (2. order) :-0.1670267E+05 (-0.6008565E+05)
number of electron 136.0002116 magnetization -17.1711805
augmentation part -11.2489732 magnetization -10.0659131
Broyden mixing:
rms(total) = 0.23407E+04 rms(broyden)= 0.23407E+04
rms(prec ) = 0.23408E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4348
2.3532 1.1811 1.1811 1.4412 1.2639 0.9058 0.9058 0.8519 0.8519 0.5383
0.5383 0.7185 0.7185 0.2837 0.2837 0.5638 0.5638 0.5580 0.5580 0.1449
0.1449 0.4720 0.3366 0.3366 0.3494 0.3494 0.2632 0.2023 0.1467 0.0519
0.0519 0.0087 0.0021 0.0021 0.0016 0.0016 0.0016 0.0007 0.0010 0.0010
0.0006 0.0002 0.0000 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1061.49818581
-Hartree energ DENC = -2310.35344831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 610.30178538
PAW double counting = 1390185.60827276 -1389045.45141907
entropy T*S EENTRO = 0.00706076
eigenvalues EBANDS = -45476.54128865
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -43317.83943525 eV
energy without entropy = -43317.84649601 energy(sigma->0) = -43317.84178883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 70) ---------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) : 0.2010818E+05 (-0.1582780E+05)
number of electron 136.0000180 magnetization -12.9928115
augmentation part -9.0561071 magnetization -20.6893863
Broyden mixing:
rms(total) = 0.18414E+04 rms(broyden)= 0.18414E+04
rms(prec ) = 0.18414E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3995
2.3683 1.4039 1.4039 0.9707 0.9707 0.7762 0.7762 0.8054 0.7699 0.7157
0.7157 0.2979 0.2979 0.4762 0.4762 0.4764 0.2962 0.2962 0.3269 0.3269
0.2806 0.2806 0.2539 0.0723 0.0723 0.0506 0.0086 0.0021 0.0021 0.0018
0.0018 0.0011 0.0010 0.0009 0.0009 0.0006 0.0004 0.0002 0.0002 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1061.49818581
-Hartree energ DENC = -2304.97338388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 589.40842409
PAW double counting = 1402549.02599277 -1403381.56243618
entropy T*S EENTRO = 0.00499738
eigenvalues EBANDS = -23380.14928543
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -23209.65608936 eV
energy without entropy = -23209.66108674 energy(sigma->0) = -23209.65775516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 71) ---------------------------------------
eigenvalue-minimisations : 1480
total energy-change (2. order) : 0.2519059E+05 (-0.1828796E+05)
number of electron 135.9999958 magnetization -13.0722389
augmentation part -7.3796540 magnetization -13.0862586
Broyden mixing:
rms(total) = 0.59010E+03 rms(broyden)= 0.59010E+03
rms(prec ) = 0.59018E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3899
2.3682 1.4043 1.4043 0.9712 0.9712 0.7759 0.7759 0.8186 0.7604 0.7147
0.7147 0.2985 0.2985 0.4754 0.4754 0.4771 0.2959 0.2959 0.3284 0.3284
0.2806 0.2806 0.2529 0.0715 0.0715 0.0509 0.0085 0.0024 0.0024 0.0017
0.0017 0.0011 0.0011 0.0008 0.0008 0.0008 0.0005 0.0006 0.0002 0.0002
0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1061.49818581
-Hartree energ DENC = -2179.06061773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.51693101
PAW double counting = 1618920.32730301 -1616927.85073704
entropy T*S EENTRO = 0.00056863
eigenvalues EBANDS = -850.59201584
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1980.93103391 eV
energy without entropy = 1980.93046529 energy(sigma->0) = 1980.93084437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 72) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.1511195E+04 (-0.5228716E+03)
number of electron 135.9999955 magnetization -16.4991366
augmentation part -7.1576667 magnetization -12.0316479
Broyden mixing:
rms(total) = 0.98338E+03 rms(broyden)= 0.98338E+03
rms(prec ) = 0.98341E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3806
2.3666 1.4032 1.4032 0.9709 0.9709 0.7784 0.7784 0.8139 0.7679 0.7100
0.7100 0.2989 0.2989 0.4861 0.4714 0.4714 0.2959 0.2959 0.3305 0.3305
0.2782 0.2782 0.2536 0.0715 0.0715 0.0517 0.0081 0.0040 0.0040 0.0023
0.0016 0.0016 0.0013 0.0013 0.0011 0.0011 0.0008 0.0004 0.0006 0.0002
0.0002 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1061.49818581
-Hartree energ DENC = -2160.42102870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.51450604
PAW double counting = 1639361.05074247 -1638814.33482746
entropy T*S EENTRO = 0.00474471
eigenvalues EBANDS = -910.66775747
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 469.73598149 eV
energy without entropy = 469.73123678 energy(sigma->0) = 469.73439992
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 73) ---------------------------------------
eigenvalue-minimisations : 1480
total energy-change (2. order) : 0.7061093E+03 (-0.6159835E+03)
number of electron 135.9999990 magnetization -22.5393962
augmentation part -7.2964996 magnetization -16.9486984
Broyden mixing:
rms(total) = 0.34513E+02 rms(broyden)= 0.34511E+02
rms(prec ) = 0.35852E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3796
2.3663 1.4194 1.4194 0.9614 0.9614 0.7701 0.7701 0.8623 0.7084 0.7084
0.7264 0.3137 0.3137 0.4914 0.4914 0.3102 0.3102 0.4597 0.3290 0.3290
0.2618 0.2618 0.2965 0.1348 0.1348 0.0736 0.0736 0.0393 0.0089 0.0053
0.0013 0.0013 0.0011 0.0011 0.0012 0.0012 0.0007 0.0011 0.0011 0.0006
0.0002 0.0002 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1061.49818581
-Hartree energ DENC = -2244.09395749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 479.39884557
PAW double counting = 1571628.65271493 -1570566.87586470
entropy T*S EENTRO = -0.00513065
eigenvalues EBANDS = -839.82091100
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1175.84529855 eV
energy without entropy = 1175.85042920 energy(sigma->0) = 1175.84700876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 74) ---------------------------------------
eigenvalue-minimisations : 2448
total energy-change (2. order) :-0.7566482E+04 (-0.6336144E+04)
number of electron 136.0000011 magnetization -25.0815901
augmentation part -7.5743593 magnetization -12.3610086
Broyden mixing:
rms(total) = 0.69353E+03 rms(broyden)= 0.69353E+03
rms(prec ) = 0.69367E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3717
2.3661 1.4193 1.4193 0.9692 0.9692 0.7713 0.7713 0.8646 0.7102 0.7102
0.7169 0.3129 0.3129 0.4930 0.4930 0.3087 0.3087 0.4561 0.3285 0.3285
0.2591 0.2591 0.2964 0.1455 0.1455 0.0753 0.0753 0.0377 0.0088 0.0089
0.0055 0.0013 0.0013 0.0009 0.0012 0.0012 0.0008 0.0008 0.0008 0.0008
0.0006 0.0002 0.0002 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1061.49818581
-Hartree energ DENC = -2231.09559150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 789.69681156
PAW double counting = 1695833.04720173 -1695869.42633699
entropy T*S EENTRO = 0.01022078
eigenvalues EBANDS = -7631.45909741
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -6390.63718994 eV
energy without entropy = -6390.64741072 energy(sigma->0) = -6390.64059686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 75) ---------------------------------------
eigenvalue-minimisations : 2272
total energy-change (2. order) :-0.5958414E+04 (-0.1137179E+05)
number of electron 135.9999819 magnetization -15.4330390
augmentation part -7.4244915 magnetization -24.1270990
Broyden mixing:
rms(total) = 0.35816E+03 rms(broyden)= 0.35816E+03
rms(prec ) = 0.35844E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3215
2.2904 1.6268 1.1560 0.8635 0.8635 0.6325 0.6325 0.2919 0.2919 0.6526
0.5845 0.3830 0.3830 0.4465 0.4465 0.2347 0.2347 0.2623 0.1212 0.1212
0.1827 0.0808 0.0385 0.0067 0.0071 0.0071 0.0054 0.0024 0.0024 0.0013
0.0013 0.0009 0.0009 0.0010 0.0006 0.0006 0.0002 0.0000 0.0002 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1061.49818581
-Hartree energ DENC = -2309.14847252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 892.28033044
PAW double counting = 1661103.31570019 -1661386.89754197
entropy T*S EENTRO = -0.00517404
eigenvalues EBANDS = -13367.18595318
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -12349.05150918 eV
energy without entropy = -12349.04633515 energy(sigma->0) = -12349.04978450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 76) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.1315935E+05 (-0.4284735E+03)
number of electron 135.9999681 magnetization -15.8826453
augmentation part -6.7650413 magnetization -21.1162404
Broyden mixing:
rms(total) = 0.61642E+02 rms(broyden)= 0.61641E+02
rms(prec ) = 0.62413E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3221
2.2806 1.5872 1.1531 0.8652 0.8652 0.4421 0.4421 0.6329 0.6329 0.6529
0.5863 0.3830 0.3830 0.4443 0.4443 0.2414 0.2414 0.2573 0.1651 0.1651
0.0994 0.0994 0.0540 0.0414 0.0096 0.0094 0.0091 0.0055 0.0019 0.0019
0.0014 0.0014 0.0008 0.0008 0.0011 0.0002 0.0007 0.0006 0.0000 0.0002
0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1061.49818581
-Hartree energ DENC = -2051.84106582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.27317155
PAW double counting = 1765205.17170777 -1764656.84034862
entropy T*S EENTRO = 0.00189609
eigenvalues EBANDS = -770.05428850
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 810.30067436 eV
energy without entropy = 810.29877827 energy(sigma->0) = 810.30004233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 77) ---------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) : 0.1401914E+03 (-0.6562698E+04)
number of electron 136.0000130 magnetization -20.1826491
augmentation part -6.7409891 magnetization -20.1773005
Broyden mixing:
rms(total) = 0.14872E+03 rms(broyden)= 0.14872E+03
rms(prec ) = 0.14901E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3228
2.2735 1.6211 1.1450 0.8630 0.8630 0.5299 0.5299 0.6362 0.6362 0.6532
0.5871 0.3844 0.3844 0.4446 0.4446 0.2209 0.2209 0.2537 0.1743 0.1743
0.1011 0.1011 0.1524 0.1075 0.0161 0.0092 0.0073 0.0073 0.0052 0.0019
0.0019 0.0014 0.0014 0.0012 0.0012 0.0006 0.0006 0.0006 0.0006 0.0002
0.0000 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1061.49818581
-Hartree energ DENC = -2076.14491258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 432.88268793
PAW double counting = 1599736.90451825 -1599133.26923894
entropy T*S EENTRO = 0.00223138
eigenvalues EBANDS = -728.47277148
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 950.49211645 eV
energy without entropy = 950.48988508 energy(sigma->0) = 950.49137266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 78) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) :-0.1869328E+03 (-0.1300938E+03)
number of electron 135.9999961 magnetization -21.0791695
augmentation part -7.1680526 magnetization -17.2057866
Broyden mixing:
rms(total) = 0.40821E+02 rms(broyden)= 0.40821E+02
rms(prec ) = 0.42687E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3364
2.2295 1.5488 1.1649 0.8623 0.8623 0.8468 0.8468 0.6235 0.6235 0.6641
0.6047 0.3968 0.3968 0.4483 0.4483 0.2834 0.2834 0.1901 0.1865 0.1865
0.2530 0.2009 0.0977 0.0977 0.0358 0.0358 0.0094 0.0094 0.0086 0.0057
0.0019 0.0019 0.0023 0.0015 0.0015 0.0009 0.0009 0.0006 0.0006 0.0002
0.0002 0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1061.49818581
-Hartree energ DENC = -2181.20170206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 696.63424732
PAW double counting = 1292757.98782992 -1292198.46928242
entropy T*S EENTRO = -0.00147237
eigenvalues EBANDS = -1029.97990586
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 763.55931642 eV
energy without entropy = 763.56078879 energy(sigma->0) = 763.55980721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 79) ---------------------------------------
eigenvalue-minimisations : 2320
total energy-change (2. order) :-0.5462998E+02 (-0.6226520E+02)
number of electron 135.9999977 magnetization -21.6173213
augmentation part -7.7409394 magnetization -19.3022501
Broyden mixing:
rms(total) = 0.11167E+03 rms(broyden)= 0.11167E+03
rms(prec ) = 0.11251E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3376
2.2319 1.5519 0.9172 0.9172 1.1634 0.8479 0.8479 0.6307 0.6307 0.6610
0.6062 0.4006 0.4006 0.4481 0.4481 0.2957 0.2957 0.1635 0.2741 0.2033
0.2033 0.1982 0.1567 0.1567 0.0564 0.0564 0.0467 0.0096 0.0095 0.0095
0.0056 0.0018 0.0018 0.0014 0.0014 0.0014 0.0008 0.0008 0.0002 0.0007
0.0006 0.0002 0.0002 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1061.49818581
-Hartree energ DENC = -2182.44864242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 789.57749269
PAW double counting = 1376995.34426444 -1376458.37152337
entropy T*S EENTRO = -0.02400375
eigenvalues EBANDS = -1153.73785650
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 708.92933299 eV
energy without entropy = 708.95333673 energy(sigma->0) = 708.93733424
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 80) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.6584120E+00 (-0.4133234E+02)
number of electron 136.0000004 magnetization 0.3143327
augmentation part -7.1727715 magnetization 5.9160880
Broyden mixing:
rms(total) = 0.42199E+02 rms(broyden)= 0.42199E+02
rms(prec ) = 0.44426E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3163
1.7903 1.7903 1.2727 0.8639 0.5292 0.5292 0.7297 0.7297 0.6243 0.6243
0.6049 0.3429 0.3429 0.4195 0.3070 0.2350 0.2350 0.2198 0.1728 0.0747
0.0661 0.0661 0.0388 0.0088 0.0088 0.0088 0.0055 0.0019 0.0016 0.0016
0.0016 0.0016 0.0008 0.0008 0.0002 0.0000 0.0002 0.0002 0.0006 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1061.49818581
-Hartree energ DENC = -2184.76408946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 811.51578671
PAW double counting = 1400821.40732231 -1400265.89762787
entropy T*S EENTRO = -0.00949535
eigenvalues EBANDS = -1191.25375325
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 709.58774497 eV
energy without entropy = 709.59724032 energy(sigma->0) = 709.59091009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 81) ---------------------------------------
eigenvalue-minimisations : 2272
total energy-change (2. order) : 0.2395804E+03 (-0.6103025E+03)
number of electron 135.9999982 magnetization 0.5174716
augmentation part -6.9412404 magnetization -2.8364194
Broyden mixing:
rms(total) = 0.47119E+02 rms(broyden)= 0.47119E+02
rms(prec ) = 0.47316E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3084
1.7806 1.7806 1.2339 0.8556 0.7327 0.7327 0.5275 0.5275 0.6086 0.6086
0.5953 0.4211 0.3549 0.3549 0.3086 0.2493 0.2493 0.2058 0.1676 0.0787
0.0801 0.0801 0.0331 0.0331 0.0083 0.0083 0.0083 0.0055 0.0026 0.0026
0.0022 0.0007 0.0010 0.0010 0.0006 0.0006 0.0006 0.0005 0.0002 0.0000
0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1061.49818581
-Hartree energ DENC = -1826.30267590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 49.81246870
PAW double counting = 1177323.02105688 -1176564.70863894
entropy T*S EENTRO = -0.00577897
eigenvalues EBANDS = -751.23793111
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 949.16810256 eV
energy without entropy = 949.17388153 energy(sigma->0) = 949.17002888
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 82) ---------------------------------------
eigenvalue-minimisations : 2216
total energy-change (2. order) : 0.1803105E+03 (-0.1163679E+03)
number of electron 135.9999992 magnetization 3.8610185
augmentation part -7.5486553 magnetization 0.7125454
Broyden mixing:
rms(total) = 0.11767E+03 rms(broyden)= 0.11767E+03
rms(prec ) = 0.11772E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3072
1.7894 1.7894 1.2089 0.7929 0.7929 0.7655 0.6374 0.6374 0.6289 0.5003
0.5003 0.3884 0.3884 0.4012 0.2434 0.2434 0.2696 0.2696 0.1568 0.0892
0.0892 0.0996 0.0996 0.0435 0.0351 0.0089 0.0086 0.0086 0.0054 0.0015
0.0013 0.0013 0.0014 0.0014 0.0007 0.0007 0.0001 0.0001 0.0000 0.0002
0.0005 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1061.49818581
-Hartree energ DENC = -1826.29512926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 40.95103419
PAW double counting = 1170697.04694235 -1169638.58597123
entropy T*S EENTRO = -0.02894913
eigenvalues EBANDS = -862.19892723
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1129.47860157 eV
energy without entropy = 1129.50755070 energy(sigma->0) = 1129.48825128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 83) ---------------------------------------
eigenvalue-minimisations : 2752
total energy-change (2. order) :-0.4225408E+05 (-0.2854006E+05)
number of electron 136.0009552 magnetization 2.9895899
augmentation part -6.9321946 magnetization -7.9037030
Broyden mixing:
rms(total) = 0.12671E+04 rms(broyden)= 0.12671E+04
rms(prec ) = 0.12672E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2981
1.7507 1.7507 1.2082 0.7905 0.7905 0.7251 0.6816 0.6226 0.6226 0.5398
0.5398 0.4072 0.3488 0.3488 0.2739 0.2739 0.2416 0.2416 0.1579 0.0978
0.0978 0.0917 0.0917 0.0429 0.0300 0.0093 0.0098 0.0086 0.0053 0.0054
0.0031 0.0024 0.0024 0.0008 0.0011 0.0011 0.0002 0.0004 0.0004 0.0000
0.0002 0.0006 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1061.49818581
-Hartree energ DENC = -1819.34828823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 47.75084613
PAW double counting = 1088413.77351816 -1086213.79928275
entropy T*S EENTRO = -0.00678060
eigenvalues EBANDS = -44271.55866056
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -41124.59904597 eV
energy without entropy = -41124.59226537 energy(sigma->0) = -41124.59678577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 84) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) : 0.4181330E+05 (-0.1282714E+04)
number of electron 136.0002210 magnetization 1.6162929
augmentation part -7.0082558 magnetization -10.4823266
Broyden mixing:
rms(total) = 0.26686E+02 rms(broyden)= 0.26668E+02
rms(prec ) = 0.26931E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3064
1.9404 1.6304 1.2093 0.7214 0.7214 0.7950 0.7757 0.7757 0.6270 0.5228
0.5228 0.3152 0.3152 0.4100 0.3151 0.3151 0.2901 0.2729 0.2729 0.1781
0.1781 0.0955 0.0955 0.0770 0.0385 0.0152 0.0152 0.0089 0.0089 0.0089
0.0054 0.0014 0.0013 0.0013 0.0010 0.0010 0.0006 0.0006 0.0003 0.0003
0.0000 0.0002 0.0005 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1061.49818581
-Hartree energ DENC = -1821.01316109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 46.10549552
PAW double counting = 1073259.39655719 -1072693.67766865
entropy T*S EENTRO = -0.01359948
eigenvalues EBANDS = -820.68210417
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 688.70512121 eV
energy without entropy = 688.71872069 energy(sigma->0) = 688.70965437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 85) ---------------------------------------
eigenvalue-minimisations : 2440
total energy-change (2. order) :-0.5657615E+04 (-0.3374674E+04)
number of electron 135.8299075 magnetization 2.5633622
augmentation part -7.4079599 magnetization -2.6184379
Broyden mixing:
rms(total) = 0.17371E+03 rms(broyden)= 0.17371E+03
rms(prec ) = 0.17376E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2666
1.7105 1.0336 0.8952 0.8952 0.9123 0.6538 0.6538 0.3358 0.4519 0.4519
0.4538 0.4110 0.4110 0.2858 0.2447 0.2447 0.1485 0.1485 0.1797 0.0344
0.0344 0.0139 0.0139 0.0082 0.0070 0.0070 0.0056 0.0045 0.0045 0.0019
0.0009 0.0008 0.0008 0.0008 0.0008 0.0002 0.0006 0.0000 0.0002 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1061.49818581
-Hartree energ DENC = -1847.45330807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -145.74460043
PAW double counting = 1326068.32345289 -1325618.30740304
entropy T*S EENTRO = -0.01998482
eigenvalues EBANDS = -6144.29728158
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4968.90952316 eV
energy without entropy = -4968.88953834 energy(sigma->0) = -4968.90286155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 86) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.3605840E+04 (-0.3552246E+03)
number of electron 136.3855132 magnetization 3.3755609
augmentation part -7.0357551 magnetization 2.2201230
Broyden mixing:
rms(total) = 0.16809E+03 rms(broyden)= 0.16809E+03
rms(prec ) = 0.16814E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2600
1.7072 1.0570 0.8870 0.8870 0.9127 0.6561 0.6561 0.4574 0.4574 0.2683
0.4436 0.4184 0.4184 0.2859 0.2443 0.2443 0.1466 0.1466 0.1809 0.0441
0.0441 0.0269 0.0142 0.0142 0.0082 0.0071 0.0056 0.0051 0.0051 0.0038
0.0022 0.0011 0.0011 0.0008 0.0008 0.0008 0.0005 0.0003 0.0003 0.0002
0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1061.49818581
-Hartree energ DENC = -1850.21945494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -92.35875598
PAW double counting = 1290165.31228464 -1289641.12861515
entropy T*S EENTRO = -0.01692333
eigenvalues EBANDS = -2663.24750232
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1363.06936521 eV
energy without entropy = -1363.05244188 energy(sigma->0) = -1363.06372410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 87) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.1932125E+04 (-0.2501467E+03)
number of electron 136.3088208 magnetization 1.7912730
augmentation part -7.3973013 magnetization -0.3283906
Broyden mixing:
rms(total) = 0.24091E+02 rms(broyden)= 0.24083E+02
rms(prec ) = 0.24270E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2778
1.8327 1.2547 0.9233 0.8993 0.8993 0.6677 0.6677 0.4901 0.4901 0.4836
0.4056 0.4056 0.3967 0.3967 0.2424 0.2424 0.1610 0.1610 0.1808 0.1808
0.0866 0.0656 0.0656 0.0140 0.0140 0.0082 0.0073 0.0073 0.0056 0.0033
0.0033 0.0018 0.0009 0.0007 0.0007 0.0009 0.0009 0.0006 0.0002 0.0000
0.0002 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1061.49818581
-Hartree energ DENC = -1850.87883914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -55.93334701
PAW double counting = 1303285.17324965 -1302729.85833301
entropy T*S EENTRO = 0.00092333
eigenvalues EBANDS = -798.03765677
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 569.05559893 eV
energy without entropy = 569.05467560 energy(sigma->0) = 569.05529115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 88) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.1210664E+03 (-0.2269700E+02)
number of electron 136.3920289 magnetization 0.7558402
augmentation part -7.7936391 magnetization 1.3479333
Broyden mixing:
rms(total) = 0.29816E+02 rms(broyden)= 0.29815E+02
rms(prec ) = 0.29994E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2696
1.8273 1.1649 0.9067 0.9067 0.9146 0.6597 0.6597 0.5079 0.5079 0.5035
0.3606 0.3606 0.3841 0.3841 0.2431 0.2431 0.1659 0.1659 0.1799 0.1799
0.0912 0.0879 0.0595 0.0595 0.0137 0.0137 0.0085 0.0075 0.0054 0.0056
0.0032 0.0032 0.0018 0.0010 0.0009 0.0009 0.0007 0.0007 0.0006 0.0002
0.0000 0.0004 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1061.49818581
-Hartree energ DENC = -1890.06553088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -132.91455695
PAW double counting = 1544359.66417926 -1543806.90990648
entropy T*S EENTRO = -0.04710443
eigenvalues EBANDS = -800.32746412
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 447.98921829 eV
energy without entropy = 448.03632272 energy(sigma->0) = 448.00491976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 89) ---------------------------------------
eigenvalue-minimisations : 1576
total energy-change (2. order) :-0.1608121E+04 (-0.1956131E+04)
number of electron 137.9888511 magnetization 0.5840507
augmentation part -7.3278085 magnetization -1.6911846
Broyden mixing:
rms(total) = 0.44627E+03 rms(broyden)= 0.44627E+03
rms(prec ) = 0.44628E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2659
1.8485 1.1650 0.9058 0.9058 0.9176 0.6694 0.6694 0.4973 0.4973 0.5017
0.3729 0.3729 0.3915 0.3915 0.1379 0.2431 0.2431 0.1636 0.1636 0.1810
0.1579 0.0888 0.0632 0.0632 0.0145 0.0145 0.0166 0.0083 0.0077 0.0077
0.0055 0.0027 0.0027 0.0017 0.0009 0.0010 0.0010 0.0008 0.0008 0.0006
0.0002 0.0000 0.0003 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1061.49818581
-Hartree energ DENC = -1897.84794653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -156.94361952
PAW double counting = 1588141.10766928 -1587700.47736749
entropy T*S EENTRO = -0.00560412
eigenvalues EBANDS = -2264.55448622
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1160.13175271 eV
energy without entropy = -1160.12614859 energy(sigma->0) = -1160.12988467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 90) ---------------------------------------
eigenvalue-minimisations : 1560
total energy-change (2. order) : 0.1645928E+04 (-0.5161392E+03)
number of electron 138.2891600 magnetization 0.6064601
augmentation part -7.2289142 magnetization -0.3146818
Broyden mixing:
rms(total) = 0.14229E+02 rms(broyden)= 0.14220E+02
rms(prec ) = 0.14464E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2348
1.2775 1.0514 0.8088 0.8088 0.7725 0.7725 0.8264 0.4855 0.4855 0.3449
0.3046 0.2509 0.2509 0.2099 0.1759 0.1296 0.1168 0.1168 0.0585 0.0585
0.0183 0.0143 0.0143 0.0080 0.0077 0.0058 0.0043 0.0030 0.0030 0.0020
0.0009 0.0007 0.0007 0.0008 0.0008 0.0006 0.0005 0.0002 0.0002 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1061.49818581
-Hartree energ DENC = -1900.22260459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -162.90044729
PAW double counting = 1596854.39047929 -1596298.63758597
entropy T*S EENTRO = -0.01340276
eigenvalues EBANDS = -725.40930293
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 485.79673764 eV
energy without entropy = 485.81014039 energy(sigma->0) = 485.80120522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 91) ---------------------------------------
eigenvalue-minimisations : 2584
total energy-change (2. order) :-0.2631541E+04 (-0.2214300E+04)
number of electron 139.1044032 magnetization 0.5083957
augmentation part -8.3324989 magnetization -0.7323188
Broyden mixing:
rms(total) = 0.17058E+04 rms(broyden)= 0.17058E+04
rms(prec ) = 0.17058E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2292
1.2744 1.0584 0.8122 0.8122 0.7743 0.7743 0.8222 0.4880 0.4880 0.3422
0.2549 0.2549 0.2445 0.2445 0.1772 0.1362 0.1179 0.1179 0.0579 0.0579
0.0180 0.0153 0.0153 0.0078 0.0075 0.0052 0.0036 0.0034 0.0034 0.0023
0.0012 0.0012 0.0008 0.0008 0.0007 0.0007 0.0006 0.0002 0.0002 0.0000
0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1061.49818581
-Hartree energ DENC = -1939.50101496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -246.72352582
PAW double counting = 1456326.96846292 -1455761.11280375
entropy T*S EENTRO = 0.00379445
eigenvalues EBANDS = -3243.96857786
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2145.74406313 eV
energy without entropy = -2145.74785758 energy(sigma->0) = -2145.74532795
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 92) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) : 0.2465438E+04 (-0.5557299E+03)
number of electron 138.9324043 magnetization -2.0040197
augmentation part -7.7447615 magnetization -1.2681936
Broyden mixing:
rms(total) = 0.99515E+02 rms(broyden)= 0.99512E+02
rms(prec ) = 0.99545E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2402
1.3134 0.9438 0.9438 1.0255 0.7700 0.7700 0.8252 0.5065 0.5065 0.3555
0.3555 0.3592 0.2274 0.2274 0.1578 0.1578 0.1844 0.1792 0.1077 0.0369
0.0266 0.0266 0.0138 0.0138 0.0108 0.0108 0.0077 0.0064 0.0037 0.0031
0.0031 0.0021 0.0011 0.0008 0.0008 0.0007 0.0007 0.0006 0.0006 0.0002
0.0000 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1061.49818581
-Hartree energ DENC = -1938.79622622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -241.40289146
PAW double counting = 1419965.31450296 -1419410.02181011
entropy T*S EENTRO = -0.00943929
eigenvalues EBANDS = -773.97931252
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 319.69442526 eV
energy without entropy = 319.70386454 energy(sigma->0) = 319.69757168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 93) ---------------------------------------
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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!!! <---- |
| |
-----------------------------------------------------------------------------