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 2025.01.02 09:58:46
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 = 1
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 0.72 0.32
NPAR = 4
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE F 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 F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
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 = 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 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-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 F 08Apr2002 :
energy of atom 3 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 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 0.358 0.993 0.216- 16 0.52 4 2.03 6 2.28 6 2.48
2 0.498 0.608 0.126- 37 1.88 21 1.99 11 2.38
3 0.389 0.863 0.681- 29 0.79 26 1.17 12 1.87 18 2.19 14 2.20
4 0.223 0.052 0.531- 6 1.41 16 1.54 1 2.03
5 0.211 0.418 0.742-
6 0.353 0.057 0.744- 4 1.41 16 2.06 1 2.28 1 2.48
7 0.446 0.338 0.429- 13 2.15
8 0.859 0.519 0.096- 35 2.13 11 2.43
9 0.800 0.957 0.735- 38 1.62
10 0.848 0.752 0.963- 32 1.56 20 1.66 27 1.95 24 2.11
11 0.714 0.592 0.490- 37 0.54 2 2.38 8 2.43
12 0.397 0.761 0.758- 23 0.91 26 1.19 29 1.41 19 1.63 3 1.87
13 0.580 0.242 0.581- 7 2.15
14 0.585 0.847 0.334- 18 1.12 3 2.20
15 0.020 0.649 0.461- 35 1.31
16 0.325 0.001 0.316- 1 0.52 4 1.54 6 2.06
17 0.045 0.830 0.264- 28 1.69
18 0.499 0.801 0.286- 14 1.12 19 1.69 29 1.73 3 2.19
19 0.580 0.762 0.615- 24 0.79 23 1.01 12 1.63 18 1.69
20 0.778 0.803 0.266- 10 1.66 32 1.73
21 0.458 0.632 0.668- 2 1.99
22 0.322 0.179 0.067- 30 1.07
23 0.474 0.735 0.651- 12 0.91 19 1.01
24 0.664 0.781 0.639- 19 0.79 10 2.11
25 0.227 0.698 0.426-
26 0.433 0.820 0.870- 3 1.17 12 1.19 29 1.31
27 0.013 0.794 0.684- 28 1.57 10 1.95
28 0.060 0.877 0.613- 27 1.57 17 1.69
29 0.367 0.827 0.585- 3 0.79 26 1.31 12 1.41 18 1.73
30 0.197 0.174 0.023- 22 1.07
31 0.049 0.972 0.128-
32 0.922 0.734 0.297- 10 1.56 20 1.73
33 0.834 0.201 0.114- 34 1.36
34 0.809 0.133 0.241- 33 1.36
35 0.955 0.626 0.193- 15 1.31 8 2.13
36 0.485 0.154 0.418-
37 0.683 0.595 0.376- 11 0.54 2 1.88
38 0.769 0.950 0.117- 9 1.62
39 0.113 0.083 0.901-
-----------------------------------------------------------------------------
| |
| 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 = 4.1738000000
B/A-ratio = 2.0000000000
C/A-ratio = 4.3123532512
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, 4.1738000000)
A2 = ( 8.3476000000, 0.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 17.9989000000, 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 .
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 : 627.1035
direct lattice vectors reciprocal lattice vectors
8.347600000 0.000000000 0.000000000 0.119794911 0.000000000 0.000000000
0.000000000 17.998900000 0.000000000 0.000000000 0.055558951 0.000000000
0.000000000 0.000000000 4.173800000 0.000000000 0.000000000 0.239589822
length of vectors
8.347600000 17.998900000 4.173800000 0.119794911 0.055558951 0.239589822
position of ions in fractional coordinates (direct lattice)
0.358173410 0.992994450 0.215964180
0.497643640 0.608101290 0.126027990
0.388881350 0.863289170 0.680782470
0.222843760 0.051742250 0.530992890
0.211048350 0.418343440 0.741946040
0.352742470 0.056673670 0.744102460
0.446456260 0.338374900 0.429321250
0.858624240 0.518916500 0.095676810
0.800276390 0.957104820 0.735221400
0.848444690 0.752319570 0.962974890
0.713510570 0.592133110 0.490314580
0.397420820 0.761249500 0.757500710
0.580111430 0.242480290 0.581260760
0.584958920 0.847318650 0.334091770
0.020463690 0.648588720 0.461400920
0.325322140 0.001142760 0.315591140
0.044699540 0.829932660 0.263625070
0.498937100 0.800999250 0.285916450
0.579864540 0.761935110 0.615219550
0.778268710 0.802788230 0.265569100
0.457811060 0.632242840 0.667631150
0.322429600 0.178555400 0.067034950
0.474488260 0.735031620 0.650622510
0.664050190 0.781222850 0.638890520
0.226516510 0.698022880 0.425994600
0.432701090 0.819738130 0.869664870
0.013349000 0.794165980 0.683746040
0.059965670 0.876779870 0.612553220
0.367102280 0.827098550 0.585062360
0.197123460 0.174356220 0.022576400
0.048669240 0.971920770 0.127659610
0.922330510 0.734197530 0.297444560
0.833561560 0.201166160 0.114212810
0.808757340 0.132622110 0.241445440
0.955310900 0.625855000 0.192652420
0.485244400 0.153721040 0.417504430
0.683075250 0.594794640 0.375895440
0.768596560 0.950187760 0.117313430
0.112673280 0.082887580 0.900586490
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 1 4
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.059897456 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.055558951 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.059897456 0.000000000 0.000000000 0.250000000
Length of vectors
0.059897456 0.055558951 0.059897456
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 6 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 0.250000 2.000000
0.500000 0.000000 0.250000 2.000000
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
0.059897 0.000000 0.000000 1.000000
0.000000 0.000000 0.059897 2.000000
0.059897 0.000000 0.059897 2.000000
0.000000 0.000000 0.119795 1.000000
0.059897 0.000000 0.119795 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 6 k-points in BZ NKDIM = 6 number of bands NBANDS= 120
number of dos NEDOS = 301 number of ions NIONS = 39
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 75600
max r-space proj IRMAX = 1378 max aug-charges IRDMAX= 4230
dimension x,y,z NGX = 42 NGY = 90 NGZ = 20
dimension x,y,z NGXF= 84 NGYF= 180 NGZF= 40
support grid NGXF= 84 NGYF= 180 NGZF= 40
ions per type = 12 24 1 2
NGX,Y,Z is equivalent to a cutoff of 8.36, 8.31, 7.97 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.73, 16.63, 15.93 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 = 1 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. 13.61 29.35 6.81*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 613.6 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 -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= -0.159E-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 19.00 1.00
Ionic Valenz
ZVAL = 4.00 6.00 7.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.72 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 201.0000 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 = 0.21E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 16.08 108.51
Fermi-wavevector in a.u.,A,eV,Ry = 1.120367 2.117187 17.078345 1.255223
Thomas-Fermi vector in A = 2.257013
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
non-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 19
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 : 627.10
direct lattice vectors reciprocal lattice vectors
8.347600000 0.000000000 0.000000000 0.119794911 0.000000000 0.000000000
0.000000000 17.998900000 0.000000000 0.000000000 0.055558951 0.000000000
0.000000000 0.000000000 4.173800000 0.000000000 0.000000000 0.239589822
length of vectors
8.347600000 17.998900000 4.173800000 0.119794911 0.055558951 0.239589822
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.05989746 0.00000000 0.00000000 0.125
0.00000000 0.00000000 0.05989746 0.250
0.05989746 0.00000000 0.05989746 0.250
0.00000000 0.00000000 0.11979491 0.125
0.05989746 0.00000000 0.11979491 0.125
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.50000000 0.00000000 0.00000000 0.125
0.00000000 0.00000000 0.25000000 0.250
0.50000000 0.00000000 0.25000000 0.250
0.00000000 0.00000000 0.50000000 0.125
0.50000000 0.00000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.35817341 0.99299445 0.21596418
0.49764364 0.60810129 0.12602799
0.38888135 0.86328917 0.68078247
0.22284376 0.05174225 0.53099289
0.21104835 0.41834344 0.74194604
0.35274247 0.05667367 0.74410246
0.44645626 0.33837490 0.42932125
0.85862424 0.51891650 0.09567681
0.80027639 0.95710482 0.73522140
0.84844469 0.75231957 0.96297489
0.71351057 0.59213311 0.49031458
0.39742082 0.76124950 0.75750071
0.58011143 0.24248029 0.58126076
0.58495892 0.84731865 0.33409177
0.02046369 0.64858872 0.46140092
0.32532214 0.00114276 0.31559114
0.04469954 0.82993266 0.26362507
0.49893710 0.80099925 0.28591645
0.57986454 0.76193511 0.61521955
0.77826871 0.80278823 0.26556910
0.45781106 0.63224284 0.66763115
0.32242960 0.17855540 0.06703495
0.47448826 0.73503162 0.65062251
0.66405019 0.78122285 0.63889052
0.22651651 0.69802288 0.42599460
0.43270109 0.81973813 0.86966487
0.01334900 0.79416598 0.68374604
0.05996567 0.87677987 0.61255322
0.36710228 0.82709855 0.58506236
0.19712346 0.17435622 0.02257640
0.04866924 0.97192077 0.12765961
0.92233051 0.73419753 0.29744456
0.83356156 0.20116616 0.11421281
0.80875734 0.13262211 0.24144544
0.95531090 0.62585500 0.19265242
0.48524440 0.15372104 0.41750443
0.68307525 0.59479464 0.37589544
0.76859656 0.95018776 0.11731343
0.11267328 0.08288758 0.90058649
position of ions in cartesian coordinates (Angst):
2.98988836 17.87280781 0.90139129
4.15413005 10.94515431 0.52601562
3.24622596 15.53825544 2.84144987
1.86021057 0.93130358 2.21625812
1.76174721 7.52972174 3.09673438
2.94455304 1.02006372 3.10573485
3.72683828 6.09037599 1.79190103
7.16745171 9.33992619 0.39933587
6.68038719 17.22683394 3.06866708
7.08247689 13.54092471 4.01926460
5.95610083 10.65774463 2.04647499
3.31751004 13.70165363 3.16165646
4.84253817 4.36437849 2.42606616
4.88300308 15.25080365 1.39443223
0.17082270 11.67388351 1.92579516
2.71565910 0.02056842 1.31721430
0.37313388 14.93787495 1.10031832
4.16492734 14.41710540 1.19335808
4.84047723 13.71399385 2.56780336
6.49667588 14.44930507 1.10843231
3.82162360 11.37967565 2.78655889
2.69151333 3.21380079 0.27979047
3.96083820 13.22976063 2.71556823
5.54322537 14.06115195 2.66660125
1.89086922 12.56364401 1.77801626
3.61201562 14.75438463 3.62980723
0.11143211 14.29411406 2.85381922
0.50056943 15.78107320 2.55667463
3.06442299 14.88686409 2.44193328
1.64550779 3.13822017 0.09422938
0.40627135 17.49350475 0.53282568
7.69924617 13.21474792 1.24147410
6.95823848 3.62076960 0.47670143
6.75118277 2.38705210 1.00774498
7.97455327 11.26470156 0.80409267
4.05062615 2.76680963 1.74257999
5.70203896 10.70564925 1.56891239
6.41593664 17.10233447 0.48964279
0.94055147 1.49188526 3.75886789
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 11337
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 11380
k-point 3 : 0.0000 0.0000 0.2500 plane waves: 11406
k-point 4 : 0.5000 0.0000 0.2500 plane waves: 11360
k-point 5 : 0.0000 0.0000 0.5000 plane waves: 11434
k-point 6 : 0.5000 0.0000 0.5000 plane waves: 11432
maximum and minimum number of plane-waves per node : 11434 11337
maximum number of plane-waves: 11434
maximum index in each direction:
IXMAX= 13 IYMAX= 29 IZMAX= 6
IXMIN= -14 IYMIN= -29 IZMIN= -7
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 56 to avoid them
WARNING: aliasing errors must be expected set NGY to 120 to avoid them
WARNING: aliasing errors must be expected set NGZ to 28 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 88019. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4013. kBytes
fftplans : 5671. kBytes
grid : 14394. kBytes
one-center: 119. kBytes
wavefun : 33822. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 27 NGY = 59 NGZ = 13
(NGX = 84 NGY =180 NGZ = 40)
gives a total of 20709 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 201.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1302
Maximum index for augmentation-charges 1002 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.207
Maximum number of real-space cells 3x 2x 5
Maximum number of reciprocal cells 3x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) : 0.2136713E+04 (-0.9127186E+04)
number of electron 201.0000000 magnetization
augmentation part 201.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = 9916.42213941
-Hartree energ DENC = -20366.04323150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 601.25392774
PAW double counting = 9918.14890617 -9755.31695524
entropy T*S EENTRO = -0.01537455
eigenvalues EBANDS = -693.37313735
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2136.71320777 eV
energy without entropy = 2136.72858232 energy(sigma->0) = 2136.71833262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1603727E+04 (-0.1545349E+04)
number of electron 201.0000000 magnetization
augmentation part 201.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = 9916.42213941
-Hartree energ DENC = -20366.04323150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 601.25392774
PAW double counting = 9918.14890617 -9755.31695524
entropy T*S EENTRO = 0.00351800
eigenvalues EBANDS = -2297.11947089
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 532.98576678 eV
energy without entropy = 532.98224878 energy(sigma->0) = 532.98459411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.1828639E+03 (-0.1761559E+03)
number of electron 201.0000000 magnetization
augmentation part 201.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = 9916.42213941
-Hartree energ DENC = -20366.04323150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 601.25392774
PAW double counting = 9918.14890617 -9755.31695524
entropy T*S EENTRO = -0.01614388
eigenvalues EBANDS = -2479.96374275
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 350.12183304 eV
energy without entropy = 350.13797692 energy(sigma->0) = 350.12721434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.8153255E+01 (-0.7872155E+01)
number of electron 201.0000000 magnetization
augmentation part 201.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = 9916.42213941
-Hartree energ DENC = -20366.04323150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 601.25392774
PAW double counting = 9918.14890617 -9755.31695524
entropy T*S EENTRO = -0.02117021
eigenvalues EBANDS = -2488.11197177
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 341.96857770 eV
energy without entropy = 341.98974790 energy(sigma->0) = 341.97563443
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.3303913E+00 (-0.3223888E+00)
number of electron 201.0000101 magnetization
augmentation part 16.4186336 magnetization
Broyden mixing:
rms(total) = 0.48096E+03 rms(broyden)= 0.48096E+03
rms(prec ) = 0.48097E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = 9916.42213941
-Hartree energ DENC = -20366.04323150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 601.25392774
PAW double counting = 9918.14890617 -9755.31695524
entropy T*S EENTRO = -0.01981988
eigenvalues EBANDS = -2488.44371343
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 341.63818636 eV
energy without entropy = 341.65800624 energy(sigma->0) = 341.64479299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.5050993E+02 (-0.6982367E+02)
number of electron 201.0000007 magnetization
augmentation part 11.4606861 magnetization
Broyden mixing:
rms(total) = 0.23222E+03 rms(broyden)= 0.23222E+03
rms(prec ) = 0.23230E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8325
1.8325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = 9916.42213941
-Hartree energ DENC = -20959.94790966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 630.74367835
PAW double counting = 16793538.86320192-16793397.45652219
entropy T*S EENTRO = -0.00914028
eigenvalues EBANDS = -1852.10426347
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 392.14811716 eV
energy without entropy = 392.15725744 energy(sigma->0) = 392.15116392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2648
total energy-change (2. order) :-0.7627994E+03 (-0.8632449E+03)
number of electron 201.0000203 magnetization
augmentation part 13.5824094 magnetization
Broyden mixing:
rms(total) = 0.12718E+03 rms(broyden)= 0.12718E+03
rms(prec ) = 0.12837E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0968
1.7659 0.4278
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = 9916.42213941
-Hartree energ DENC = -20736.42440844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 624.30540538
PAW double counting = 57615982.52846070-57615858.73829199
entropy T*S EENTRO = 0.00903673
eigenvalues EBANDS = -2814.39057137
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -370.65129651 eV
energy without entropy = -370.66033323 energy(sigma->0) = -370.65430875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.6929738E+03 (-0.3351633E+03)
number of electron 201.0000128 magnetization
augmentation part 18.0072962 magnetization
Broyden mixing:
rms(total) = 0.82591E+02 rms(broyden)= 0.82590E+02
rms(prec ) = 0.82793E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9545
1.2095 1.2095 0.4445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = 9916.42213941
-Hartree energ DENC = -20409.67861653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 618.63211598
PAW double counting = 53112525.25799731-53112398.41788178
entropy T*S EENTRO = 0.01232843
eigenvalues EBANDS = -2445.54250357
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 322.32251232 eV
energy without entropy = 322.31018389 energy(sigma->0) = 322.31840284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.1381671E+03 (-0.1614887E+03)
number of electron 201.0000031 magnetization
augmentation part 12.1046384 magnetization
Broyden mixing:
rms(total) = 0.48106E+02 rms(broyden)= 0.48104E+02
rms(prec ) = 0.48345E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7921
1.2952 1.2952 0.3865 0.1914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = 9916.42213941
-Hartree energ DENC = -20995.57793831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 634.25358711
PAW double counting = 40062236.81246417-40062111.26062454
entropy T*S EENTRO = -0.00332974
eigenvalues EBANDS = -1735.79361013
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 460.48962105 eV
energy without entropy = 460.49295079 energy(sigma->0) = 460.49073097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.4570329E+02 (-0.5770832E+02)
number of electron 200.9999981 magnetization
augmentation part 12.2136969 magnetization
Broyden mixing:
rms(total) = 0.97022E+02 rms(broyden)= 0.97021E+02
rms(prec ) = 0.97239E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6353
1.2980 1.2980 0.3878 0.1674 0.0252
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = 9916.42213941
-Hartree energ DENC = -20856.98645561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 632.84379495
PAW double counting = 40010916.41255786-40010790.77662112
entropy T*S EENTRO = 0.00521045
eigenvalues EBANDS = -1918.77122431
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 414.78633471 eV
energy without entropy = 414.78112426 energy(sigma->0) = 414.78459789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.7092658E+01 (-0.6147914E+01)
number of electron 200.9999982 magnetization
augmentation part 12.3327698 magnetization
Broyden mixing:
rms(total) = 0.10085E+03 rms(broyden)= 0.10085E+03
rms(prec ) = 0.10109E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5958
1.3259 1.3259 0.3538 0.3538 0.1405 0.0748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = 9916.42213941
-Hartree energ DENC = -20856.11497423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 632.91990126
PAW double counting = 39980406.61401248-39980280.96778686
entropy T*S EENTRO = 0.01514140
eigenvalues EBANDS = -1926.83168985
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 407.69367669 eV
energy without entropy = 407.67853529 energy(sigma->0) = 407.68862956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.2727674E+02 (-0.1466091E+02)
number of electron 201.0000012 magnetization
augmentation part 13.8700347 magnetization
Broyden mixing:
rms(total) = 0.85867E+02 rms(broyden)= 0.85867E+02
rms(prec ) = 0.85961E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5759
1.2414 1.2414 0.3965 0.3965 0.3192 0.3192 0.1168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = 9916.42213941
-Hartree energ DENC = -20718.35036931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 634.33470035
PAW double counting = 42815663.54648630-42815539.56579722
entropy T*S EENTRO = 0.01483999
eigenvalues EBANDS = -2037.06851980
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 434.97041279 eV
energy without entropy = 434.95557280 energy(sigma->0) = 434.96546613
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.1984318E+02 (-0.1649469E+02)
number of electron 201.0000079 magnetization
augmentation part 15.0541326 magnetization
Broyden mixing:
rms(total) = 0.94698E+02 rms(broyden)= 0.94697E+02
rms(prec ) = 0.94774E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5178
1.2240 1.2240 0.3946 0.3946 0.2758 0.2758 0.2335 0.1201
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = 9916.42213941
-Hartree energ DENC = -20580.65015604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 628.02903341
PAW double counting = 38675469.76311400-38675343.06200277
entropy T*S EENTRO = -0.00637139
eigenvalues EBANDS = -2191.00546144
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 415.12722826 eV
energy without entropy = 415.13359965 energy(sigma->0) = 415.12935205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.4616296E+01 (-0.2162214E+01)
number of electron 201.0000095 magnetization
augmentation part 15.1456290 magnetization
Broyden mixing:
rms(total) = 0.95186E+02 rms(broyden)= 0.95186E+02
rms(prec ) = 0.95275E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5394
1.2620 1.2620 0.4707 0.4707 0.3527 0.3922 0.3922 0.1350 0.1174
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = 9916.42213941
-Hartree energ DENC = -20585.19430319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 628.46922407
PAW double counting = 39020337.44033222-39020210.85596908
entropy T*S EENTRO = -0.01796101
eigenvalues EBANDS = -2191.38946350
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 410.51093200 eV
energy without entropy = 410.52889301 energy(sigma->0) = 410.51691900
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) :-0.3169945E+01 (-0.1476481E+01)
number of electron 201.0000061 magnetization
augmentation part 15.1009235 magnetization
Broyden mixing:
rms(total) = 0.82197E+02 rms(broyden)= 0.82197E+02
rms(prec ) = 0.82300E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5525
1.2898 1.2898 0.6273 0.6273 0.3846 0.4011 0.4011 0.1921 0.1921 0.1195
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = 9916.42213941
-Hartree energ DENC = -20616.56565040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 631.96286445
PAW double counting = 41514414.81155264-41514289.82905963
entropy T*S EENTRO = -0.05922536
eigenvalues EBANDS = -2165.03856729
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 407.34098690 eV
energy without entropy = 407.40021226 energy(sigma->0) = 407.36072869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) :-0.1375257E+02 (-0.3535466E+01)
number of electron 201.0000078 magnetization
augmentation part 14.8068655 magnetization
Broyden mixing:
rms(total) = 0.70019E+02 rms(broyden)= 0.70019E+02
rms(prec ) = 0.70201E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5895
1.2851 1.2851 0.8894 0.8894 0.4007 0.3790 0.3790 0.3320 0.3320 0.1936
0.1190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = 9916.42213941
-Hartree energ DENC = -20648.25235813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 636.64124870
PAW double counting = 44027418.87299101-44027295.48503757
entropy T*S EENTRO = 0.00300492
eigenvalues EBANDS = -2150.25050754
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 393.58841388 eV
energy without entropy = 393.58540896 energy(sigma->0) = 393.58741224
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.1043875E+03 (-0.2157435E+02)
number of electron 201.0000106 magnetization
augmentation part 13.3325887 magnetization
Broyden mixing:
rms(total) = 0.32843E+02 rms(broyden)= 0.32842E+02
rms(prec ) = 0.33291E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5630
1.3499 1.3499 0.7215 0.7215 0.4298 0.4298 0.3499 0.3499 0.3653 0.3653
0.2038 0.1190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = 9916.42213941
-Hartree energ DENC = -20883.00953122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 657.75173170
PAW double counting = 54028536.65596374-54028419.65382846
entropy T*S EENTRO = -0.00723629
eigenvalues EBANDS = -2034.59527061
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 289.20090135 eV
energy without entropy = 289.20813764 energy(sigma->0) = 289.20331345
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) : 0.6428356E+02 (-0.5231786E+01)
number of electron 201.0000119 magnetization
augmentation part 13.9122504 magnetization
Broyden mixing:
rms(total) = 0.37413E+02 rms(broyden)= 0.37413E+02
rms(prec ) = 0.37757E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5816
1.3761 1.3761 0.9867 0.6998 0.6998 0.4159 0.3748 0.3748 0.3715 0.3715
0.1190 0.1973 0.1973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = 9916.42213941
-Hartree energ DENC = -20835.87247445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 645.67275872
PAW double counting = 49520184.70190652-49520064.64063388
entropy T*S EENTRO = -0.00347597
eigenvalues EBANDS = -2008.43269287
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 353.48446054 eV
energy without entropy = 353.48793651 energy(sigma->0) = 353.48561920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.6115569E+02 (-0.1145706E+02)
number of electron 201.0000138 magnetization
augmentation part 14.6328135 magnetization
Broyden mixing:
rms(total) = 0.58359E+02 rms(broyden)= 0.58359E+02
rms(prec ) = 0.58483E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6084
1.4164 1.4202 1.4202 0.7374 0.7374 0.4129 0.3758 0.3758 0.3655 0.3655
0.2814 0.2814 0.1190 0.2084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = 9916.42213941
-Hartree energ DENC = -20811.00353314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 635.02851646
PAW double counting = 45245512.47062959-45245389.59125482
entropy T*S EENTRO = -0.01061858
eigenvalues EBANDS = -1964.31265890
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 414.64015309 eV
energy without entropy = 414.65077167 energy(sigma->0) = 414.64369262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.6123961E+01 (-0.3444288E+01)
number of electron 201.0000172 magnetization
augmentation part 14.1626606 magnetization
Broyden mixing:
rms(total) = 0.64210E+02 rms(broyden)= 0.64209E+02
rms(prec ) = 0.64292E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6440
1.7833 1.5091 1.5091 0.7795 0.7795 0.4122 0.3971 0.3971 0.3834 0.3834
0.3640 0.3640 0.2631 0.2169 0.1190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = 9916.42213941
-Hartree energ DENC = -20827.65429983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 633.29949357
PAW double counting = 44745770.75672317-44745647.35147688
entropy T*S EENTRO = -0.04196569
eigenvalues EBANDS = -1940.30343306
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 420.76411377 eV
energy without entropy = 420.80607946 energy(sigma->0) = 420.77810233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.5335198E-01 (-0.3781814E+01)
number of electron 201.0000161 magnetization
augmentation part 14.2944081 magnetization
Broyden mixing:
rms(total) = 0.68333E+02 rms(broyden)= 0.68333E+02
rms(prec ) = 0.68390E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6593
2.0856 1.5422 1.5422 0.8054 0.8054 0.4120 0.4567 0.4567 0.4126 0.4126
0.3726 0.3726 0.2704 0.2704 0.1190 0.2123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = 9916.42213941
-Hartree energ DENC = -20777.11406048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 628.22614818
PAW double counting = 43802935.46013544-43802810.44210291
entropy T*S EENTRO = -0.01895036
eigenvalues EBANDS = -1987.45948058
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 420.71076178 eV
energy without entropy = 420.72971214 energy(sigma->0) = 420.71707857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) :-0.1013017E+02 (-0.3463499E+01)
number of electron 201.0000169 magnetization
augmentation part 15.0573527 magnetization
Broyden mixing:
rms(total) = 0.78027E+02 rms(broyden)= 0.78027E+02
rms(prec ) = 0.78091E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6262
2.0084 1.5373 1.5373 0.8011 0.8011 0.4120 0.4570 0.4570 0.4141 0.4141
0.3761 0.3761 0.2827 0.2827 0.2132 0.1190 0.1556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = 9916.42213941
-Hartree energ DENC = -20736.34914444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 623.25120128
PAW double counting = 42251238.24902970-42251111.68194477
entropy T*S EENTRO = 0.00053507
eigenvalues EBANDS = -2034.94815901
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 410.58059032 eV
energy without entropy = 410.58005525 energy(sigma->0) = 410.58041196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.3672347E+01 (-0.1188034E+01)
number of electron 201.0000182 magnetization
augmentation part 15.2819547 magnetization
Broyden mixing:
rms(total) = 0.77899E+02 rms(broyden)= 0.77898E+02
rms(prec ) = 0.77986E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6658
2.4064 1.5558 1.5558 0.8457 0.8457 0.4119 0.5347 0.5347 0.4178 0.4178
0.4046 0.4046 0.3548 0.3548 0.3035 0.3035 0.2142 0.1190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = 9916.42213941
-Hartree energ DENC = -20721.03801050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 623.67992107
PAW double counting = 42641213.21544818-42641086.96717124
entropy T*S EENTRO = -0.00262057
eigenvalues EBANDS = -2054.03839619
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 406.90824324 eV
energy without entropy = 406.91086381 energy(sigma->0) = 406.90911676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1712
total energy-change (2. order) :-0.3752714E+02 (-0.3115261E+01)
number of electron 201.0000211 magnetization
augmentation part 16.0208992 magnetization
Broyden mixing:
rms(total) = 0.84113E+02 rms(broyden)= 0.84113E+02
rms(prec ) = 0.84225E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6637
2.6090 1.5723 1.5723 0.8644 0.8644 0.4119 0.6023 0.6023 0.4418 0.4418
0.4104 0.4104 0.3645 0.3645 0.3033 0.3033 0.2138 0.1190 0.1383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = 9916.42213941
-Hartree energ DENC = -20692.48189393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 620.58781981
PAW double counting = 41333317.57470190-41333190.02820046
entropy T*S EENTRO = -0.02628491
eigenvalues EBANDS = -2118.30410906
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 369.38110584 eV
energy without entropy = 369.40739074 energy(sigma->0) = 369.38986747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) : 0.4829141E+01 (-0.3756233E+00)
number of electron 201.0000209 magnetization
augmentation part 15.9135079 magnetization
Broyden mixing:
rms(total) = 0.85075E+02 rms(broyden)= 0.85075E+02
rms(prec ) = 0.85184E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6293
2.5702 1.5763 1.5763 0.8572 0.8572 0.4119 0.5918 0.5918 0.4381 0.4381
0.4103 0.4103 0.3631 0.3631 0.3041 0.3041 0.2139 0.1190 0.1430 0.0466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = 9916.42213941
-Hartree energ DENC = -20693.39346086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 620.79791243
PAW double counting = 41482651.30122580-41482523.87494034
entropy T*S EENTRO = -0.00118013
eigenvalues EBANDS = -2112.67838277
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.21024663 eV
energy without entropy = 374.21142675 energy(sigma->0) = 374.21064000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) : 0.1700260E+00 (-0.1343654E-01)
number of electron 201.0000209 magnetization
augmentation part 15.9172968 magnetization
Broyden mixing:
rms(total) = 0.84924E+02 rms(broyden)= 0.84924E+02
rms(prec ) = 0.85033E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6073
2.4184 1.5971 1.5971 0.8432 0.8432 0.4119 0.5671 0.5671 0.4475 0.4475
0.3008 0.4040 0.4040 0.3606 0.3606 0.3028 0.3028 0.2140 0.1190 0.1218
0.1218
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = 9916.42213941
-Hartree energ DENC = -20693.32105645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 620.81187978
PAW double counting = 41488547.76274040-41488420.33947980
entropy T*S EENTRO = -0.00158774
eigenvalues EBANDS = -2112.59129601
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.38027266 eV
energy without entropy = 374.38186040 energy(sigma->0) = 374.38080191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) : 0.1577425E+02 (-0.6633836E+00)
number of electron 201.0000195 magnetization
augmentation part 15.2852853 magnetization
Broyden mixing:
rms(total) = 0.79460E+02 rms(broyden)= 0.79460E+02
rms(prec ) = 0.79556E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6117
2.4212 1.6341 1.6341 0.8467 0.8467 0.5473 0.4118 0.6023 0.6023 0.4650
0.4650 0.4014 0.4014 0.3624 0.3624 0.2900 0.2900 0.2136 0.1190 0.1917
0.1917 0.1582
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = 9916.42213941
-Hartree energ DENC = -20720.20987761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 623.07093451
PAW double counting = 42832712.88890445-42832586.11445653
entropy T*S EENTRO = -0.00297002
eigenvalues EBANDS = -2071.53708893
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 390.15451835 eV
energy without entropy = 390.15748837 energy(sigma->0) = 390.15550836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.4277268E+01 (-0.1650468E+01)
number of electron 201.0000190 magnetization
augmentation part 15.1183639 magnetization
Broyden mixing:
rms(total) = 0.76701E+02 rms(broyden)= 0.76701E+02
rms(prec ) = 0.76808E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6807
2.8032 1.8608 1.8608 0.8552 0.9395 0.9395 0.4119 0.6812 0.6812 0.5119
0.5119 0.5168 0.4009 0.4009 0.3926 0.3114 0.3114 0.2875 0.2875 0.1190
0.2138 0.1792 0.1792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = 9916.42213941
-Hartree energ DENC = -20786.28167144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 624.43543115
PAW double counting = 43134233.29750450-43134106.35721517
entropy T*S EENTRO = -0.02822266
eigenvalues EBANDS = -2011.24764878
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 385.87725009 eV
energy without entropy = 385.90547276 energy(sigma->0) = 385.88665765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.2128379E+03 (-0.5742097E+02)
number of electron 201.0000130 magnetization
augmentation part 13.3899845 magnetization
Broyden mixing:
rms(total) = 0.92204E+02 rms(broyden)= 0.92203E+02
rms(prec ) = 0.92608E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6660
2.7397 1.8715 1.8715 0.9879 0.9649 0.9649 0.4119 0.6728 0.6728 0.5156
0.5156 0.4193 0.4193 0.4356 0.3538 0.3332 0.3332 0.3022 0.3022 0.1190
0.2148 0.2072 0.1779 0.1779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = 9916.42213941
-Hartree energ DENC = -21022.11807161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 628.56825326
PAW double counting = 40278940.86202420-40278810.50744779
entropy T*S EENTRO = 0.00852488
eigenvalues EBANDS = -1995.83302745
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 173.03932798 eV
energy without entropy = 173.03080309 energy(sigma->0) = 173.03648635
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.3586897E+01 (-0.2120330E+02)
number of electron 201.0000158 magnetization
augmentation part 13.8726398 magnetization
Broyden mixing:
rms(total) = 0.10451E+03 rms(broyden)= 0.10451E+03
rms(prec ) = 0.10487E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6469
2.6891 1.8832 1.8832 1.0511 0.9587 0.9587 0.4119 0.6753 0.6753 0.5149
0.5149 0.4661 0.4201 0.4201 0.3461 0.3246 0.3246 0.3014 0.3014 0.1190
0.2140 0.1782 0.1782 0.1816 0.1816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = 9916.42213941
-Hartree energ DENC = -20978.94266212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 627.15931069
PAW double counting = 38817650.83233514-38817519.86817019
entropy T*S EENTRO = -0.04147095
eigenvalues EBANDS = -2041.74598364
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 169.45243142 eV
energy without entropy = 169.49390237 energy(sigma->0) = 169.46625507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.1335758E+02 (-0.1820474E+01)
number of electron 201.0000127 magnetization
augmentation part 13.8114317 magnetization
Broyden mixing:
rms(total) = 0.10542E+03 rms(broyden)= 0.10542E+03
rms(prec ) = 0.10581E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6383
2.6145 1.9079 1.9079 1.1539 0.9397 0.9397 0.4119 0.6779 0.6779 0.5080
0.5080 0.4786 0.4123 0.4123 0.2931 0.2931 0.3554 0.3203 0.3203 0.2848
0.2848 0.1190 0.2143 0.2080 0.1760 0.1760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = 9916.42213941
-Hartree energ DENC = -20982.97138387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 627.73021502
PAW double counting = 38960647.53218198-38960516.64063648
entropy T*S EENTRO = 0.03346016
eigenvalues EBANDS = -2024.93289476
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 182.81001453 eV
energy without entropy = 182.77655437 energy(sigma->0) = 182.79886114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.6975749E+01 (-0.1265757E+01)
number of electron 201.0000157 magnetization
augmentation part 13.5206629 magnetization
Broyden mixing:
rms(total) = 0.10802E+03 rms(broyden)= 0.10802E+03
rms(prec ) = 0.10837E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6483
2.2978 1.9050 1.9050 1.6202 0.9042 0.9042 0.4119 0.7209 0.7209 0.5401
0.5401 0.4861 0.4861 0.4103 0.4103 0.3074 0.3074 0.4012 0.3686 0.3523
0.3523 0.1190 0.2139 0.2319 0.2319 0.1778 0.1778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = 9916.42213941
-Hartree energ DENC = -20999.47469540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 629.30020530
PAW double counting = 39015647.81005200-39015517.31410965
entropy T*S EENTRO = -0.02643675
eigenvalues EBANDS = -2002.56832443
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 189.78576356 eV
energy without entropy = 189.81220031 energy(sigma->0) = 189.79457581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) :-0.9608312E+04 (-0.6335895E+04)
number of electron 201.0000231 magnetization
augmentation part 10.4698269 magnetization
Broyden mixing:
rms(total) = 0.35110E+03 rms(broyden)= 0.35110E+03
rms(prec ) = 0.35123E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6254
2.3082 1.9088 1.9088 1.6344 0.8931 0.8931 0.7254 0.7254 0.4119 0.5395
0.5395 0.4837 0.4837 0.4080 0.4080 0.3064 0.3064 0.3975 0.3975 0.3422
0.3422 0.1190 0.2137 0.2291 0.2291 0.1782 0.1782 0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = 9916.42213941
-Hartree energ DENC = -21064.62932689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 634.73543683
PAW double counting = 39281303.48720878-39281636.69676224
entropy T*S EENTRO = -0.03552377
eigenvalues EBANDS = -11087.44650024
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -9418.52639504 eV
energy without entropy = -9418.49087127 energy(sigma->0) = -9418.51455379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 2512
total energy-change (2. order) :-0.5859434E+07 (-0.3772744E+07)
number of electron 200.9967408 magnetization
augmentation part 7.2502972 magnetization
Broyden mixing:
rms(total) = 0.16583E+04 rms(broyden)= 0.16583E+04
rms(prec ) = 0.16583E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6089
2.3786 1.9243 1.9243 1.5846 0.8958 0.8958 0.7344 0.7344 0.4119 0.5606
0.5606 0.4918 0.4918 0.4079 0.4079 0.4340 0.3056 0.3056 0.3590 0.3479
0.3479 0.1190 0.2315 0.2315 0.2138 0.1778 0.1778 0.0012 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = 9916.42213941
-Hartree energ DENC = -21071.69317789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 635.46735892
PAW double counting = 39120141.81542242-39110229.97829496
entropy T*S EENTRO = -0.00941751
eigenvalues EBANDS = -5880760.46297056
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5868852.80200709 eV
energy without entropy = -5868852.79258958 energy(sigma->0) = -5868852.79886792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 2392
total energy-change (2. order) :-0.1726431E+08 (-0.6256338E+07)
number of electron 196.1154039 magnetization
augmentation part 6.1595627 magnetization
Broyden mixing:
rms(total) = 0.26631E+04 rms(broyden)= 0.26631E+04
rms(prec ) = 0.26631E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5865
2.2293 1.9181 1.9181 1.6674 0.8967 0.8967 0.7351 0.7351 0.4119 0.5619
0.5619 0.4943 0.4943 0.4032 0.4032 0.4151 0.4151 0.3062 0.3062 0.3335
0.3335 0.1190 0.2307 0.2307 0.2137 0.1779 0.1779 0.0079 0.0003 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = 9916.42213941
-Hartree energ DENC = -21067.42932184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 636.21105147
PAW double counting = 39323700.79147143-39323713.19440021
entropy T*S EENTRO = 0.00674877
eigenvalues EBANDS = -23135151.23331254
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -23133162.78869042 eV
energy without entropy =-23133162.79543919 energy(sigma->0) =-23133162.79094001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.4896486E+11 (-0.4891302E+11)
number of electron 200.0513113 magnetization
augmentation part -6.2721058 magnetization
Broyden mixing:
rms(total) = 0.24813E+04 rms(broyden)= 0.24813E+04
rms(prec ) = 0.24816E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5666
1.9171 1.9171 2.1001 1.7495 0.9017 0.9017 0.7355 0.7355 0.4119 0.5624
0.5624 0.4952 0.4952 0.4006 0.4006 0.4239 0.4239 0.3067 0.3067 0.3282
0.3282 0.1190 0.2136 0.2307 0.2307 0.1779 0.1779 0.0081 0.0011 0.0003
0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = 9916.42213941
-Hartree energ DENC = -21090.26903034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 631.08819864
PAW double counting = 39168193.79817441-39170819.52297787
entropy T*S EENTRO = -0.01410474
eigenvalues EBANDS = ******************
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.4821602E+11 (-0.7704351E+09)
number of electron 198.5409057 magnetization
augmentation part -3.2581770 magnetization
Broyden mixing:
rms(total) = 0.14404E+04 rms(broyden)= 0.14404E+04
rms(prec ) = 0.14407E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5488
1.9170 1.9170 2.0962 1.7524 0.9017 0.9017 0.7354 0.7354 0.4119 0.5623
0.5623 0.4952 0.4952 0.4005 0.4005 0.4242 0.4242 0.3067 0.3067 0.3280
0.3280 0.1190 0.2136 0.2306 0.2306 0.1779 0.1779 0.0083 0.0015 0.0004
0.0003 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = 9916.42213941
-Hartree energ DENC = -21101.69005453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 638.08813648
PAW double counting = 39578052.19742401-39577496.43793119
entropy T*S EENTRO = -0.01410474
eigenvalues EBANDS = ******************
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.7719599E+09 (-0.4940977E+04)
number of electron 217.8479739 magnetization
augmentation part 11.4310227 magnetization
Broyden mixing:
rms(total) = 0.23011E+03 rms(broyden)= 0.23010E+03
rms(prec ) = 0.23074E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5327
1.9174 1.9174 2.1530 1.7034 0.8996 0.8996 0.7350 0.7350 0.4119 0.5602
0.5602 0.4944 0.4944 0.4014 0.4014 0.4205 0.4205 0.3067 0.3067 0.3299
0.3299 0.1190 0.2308 0.2308 0.2135 0.1780 0.1780 0.0074 0.0093 0.0066
0.0066 0.0003 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = 9916.42213941
-Hartree energ DENC = -21090.59657586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 634.51180453
PAW double counting = 39338474.42089145-39338345.16420077
entropy T*S EENTRO = -0.00102128
eigenvalues EBANDS = -5933.14831215
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3827.91834160 eV
energy without entropy = -3827.91732032 energy(sigma->0) = -3827.91800118
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 2272
total energy-change (2. order) :-0.1000333E+05 (-0.1171372E+05)
number of electron 219.2594587 magnetization
augmentation part 10.6720103 magnetization
Broyden mixing:
rms(total) = 0.13875E+03 rms(broyden)= 0.13875E+03
rms(prec ) = 0.14044E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5286
2.4072 1.9184 1.9184 1.5316 0.8960 0.8960 0.7358 0.7358 0.4119 0.5707
0.5707 0.4978 0.4978 0.4042 0.4042 0.4033 0.4033 0.3705 0.3093 0.3093
0.3004 0.3004 0.1089 0.2141 0.1190 0.1831 0.1831 0.1707 0.1707 0.0163
0.0073 0.0057 0.0003 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = 9916.42213941
-Hartree energ DENC = -21280.82127759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 683.44455679
PAW double counting = 35196105.14260382-35195993.61695620
entropy T*S EENTRO = 0.00652277
eigenvalues EBANDS = -15777.46526849
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -13831.25074641 eV
energy without entropy = -13831.25726918 energy(sigma->0) = -13831.25292067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) :-0.1382487E+09 (-0.1306878E+09)
number of electron 208.2324094 magnetization
augmentation part 10.4651409 magnetization
Broyden mixing:
rms(total) = 0.54520E+03 rms(broyden)= 0.54519E+03
rms(prec ) = 0.54546E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5178
2.3995 1.9230 1.9230 1.5506 0.8907 0.8907 0.7400 0.7400 0.4119 0.5708
0.5708 0.4990 0.4990 0.4009 0.4009 0.4103 0.4103 0.3730 0.3082 0.3082
0.3008 0.3008 0.1053 0.1053 0.2140 0.1190 0.1885 0.1885 0.1749 0.1749
0.0161 0.0073 0.0057 0.0003 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = 9916.42213941
-Hartree energ DENC = -21298.39775032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 686.33069628
PAW double counting = 31384565.00997801-31384217.83825300
entropy T*S EENTRO = -0.01346710
eigenvalues EBANDS = ******************
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) : 0.1382533E+09 (-0.2650607E+04)
number of electron 210.4074207 magnetization
augmentation part 15.0895631 magnetization
Broyden mixing:
rms(total) = 0.57670E+03 rms(broyden)= 0.57670E+03
rms(prec ) = 0.57705E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5035
2.3020 1.9178 1.9178 1.5970 0.8979 0.8979 0.7368 0.7368 0.4119 0.5740
0.5740 0.5005 0.5005 0.4181 0.4181 0.3968 0.3968 0.3613 0.3083 0.3083
0.3023 0.3023 0.2140 0.1190 0.1882 0.1882 0.1749 0.1749 0.1164 0.1164
0.0253 0.0161 0.0073 0.0057 0.0003 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = 9916.42213941
-Hartree energ DENC = -21314.98747158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 667.70856048
PAW double counting = 23656769.42578364-23656541.38824921
entropy T*S EENTRO = -0.01017860
eigenvalues EBANDS = -11236.57211440
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -9223.76459718 eV
energy without entropy = -9223.75441858 energy(sigma->0) = -9223.76120431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 2264
total energy-change (2. order) : 0.6228447E+03 (-0.1550337E+04)
number of electron 206.4120882 magnetization
augmentation part 14.7164857 magnetization
Broyden mixing:
rms(total) = 0.18113E+03 rms(broyden)= 0.18113E+03
rms(prec ) = 0.18184E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4961
2.2559 1.9116 1.9116 1.6231 0.9035 0.9035 0.7316 0.7316 0.4119 0.5700
0.5700 0.4967 0.4967 0.4159 0.4159 0.3977 0.3977 0.1966 0.3610 0.3089
0.3089 0.3026 0.3026 0.1592 0.1592 0.2140 0.1190 0.1938 0.1938 0.1760
0.1760 0.0161 0.0102 0.0003 0.0003 0.0073 0.0057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = 9916.42213941
-Hartree energ DENC = -21004.21711869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 657.32337404
PAW double counting = 25588904.55386646-25588783.10529148
entropy T*S EENTRO = -0.01759319
eigenvalues EBANDS = -10807.51619256
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -8600.91988294 eV
energy without entropy = -8600.90228975 energy(sigma->0) = -8600.91401854
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.9970347E+04 (-0.1121883E+05)
number of electron 209.6016772 magnetization
augmentation part -3.5394762 magnetization
Broyden mixing:
rms(total) = 0.14140E+04 rms(broyden)= 0.14140E+04
rms(prec ) = 0.14142E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4915
2.3417 1.9071 1.9071 1.5471 0.9037 0.9037 0.7370 0.7370 0.5866 0.5866
0.4119 0.5029 0.5029 0.4436 0.4436 0.3813 0.3813 0.2350 0.3624 0.3094
0.3094 0.3036 0.3036 0.1808 0.1808 0.2140 0.1190 0.1908 0.1908 0.1769
0.1769 0.1587 0.0161 0.0098 0.0003 0.0003 0.0057 0.0073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = 9916.42213941
-Hartree energ DENC = -21232.93716132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 664.20671801
PAW double counting = 35953337.60863242-35953350.59937552
entropy T*S EENTRO = 0.00222298
eigenvalues EBANDS = -20421.60708202
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -18571.26697298 eV
energy without entropy = -18571.26919596 energy(sigma->0) = -18571.26771397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.3700815E+05 (-0.4789819E+05)
number of electron 205.4716569 magnetization
augmentation part 2.9963952 magnetization
Broyden mixing:
rms(total) = 0.50031E+03 rms(broyden)= 0.50031E+03
rms(prec ) = 0.50048E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4812
2.3642 1.9044 1.9044 1.5302 0.9038 0.9038 0.7353 0.7353 0.5833 0.5833
0.4119 0.5006 0.5006 0.4427 0.4427 0.2648 0.3805 0.3805 0.3616 0.3097
0.3097 0.3036 0.3036 0.2101 0.2101 0.2140 0.1190 0.1932 0.1932 0.1774
0.1774 0.1699 0.0161 0.0098 0.0003 0.0003 0.0024 0.0057 0.0073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = 9916.42213941
-Hartree energ DENC = -21242.76004399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 675.46838125
PAW double counting = 35165032.19254383-35164958.51179740
entropy T*S EENTRO = 0.01145830
eigenvalues EBANDS = -57517.87298841
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -55579.41337393 eV
energy without entropy = -55579.42483223 energy(sigma->0) = -55579.41719336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.4223658E+05 (-0.7062094E+05)
number of electron 195.2275299 magnetization
augmentation part 7.7538611 magnetization
Broyden mixing:
rms(total) = 0.81705E+02 rms(broyden)= 0.81702E+02
rms(prec ) = 0.82161E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4760
2.3920 1.9136 1.9136 1.5422 0.8912 0.8912 0.7363 0.7363 0.5912 0.5912
0.4119 0.5025 0.5025 0.4419 0.4419 0.2599 0.2599 0.3809 0.3809 0.3690
0.3125 0.3125 0.3034 0.3034 0.2045 0.2045 0.2140 0.1190 0.1952 0.1952
0.1761 0.1761 0.1286 0.0161 0.0003 0.0003 0.0098 0.0057 0.0061 0.0073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = 9916.42213941
-Hartree energ DENC = -21304.73761224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 664.56920732
PAW double counting = 34107490.17228844-34107381.90690912
entropy T*S EENTRO = 0.00715664
eigenvalues EBANDS = -99716.15968254
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -97815.99647902 eV
energy without entropy = -97816.00363566 energy(sigma->0) = -97815.99886456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 2192
total energy-change (2. order) : 0.8091769E+05 (-0.6822462E+04)
number of electron 192.3845989 magnetization
augmentation part 5.7912860 magnetization
Broyden mixing:
rms(total) = 0.52520E+02 rms(broyden)= 0.52519E+02
rms(prec ) = 0.53228E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5044
2.5924 1.9658 1.9658 1.5141 0.8271 0.8271 0.7093 0.7093 0.6881 0.6881
0.4119 0.4522 0.4522 0.5454 0.5454 0.5267 0.5267 0.4399 0.4399 0.3807
0.3807 0.2995 0.2995 0.3226 0.3226 0.2968 0.2968 0.2140 0.2130 0.2130
0.1190 0.1767 0.1767 0.0937 0.0161 0.0003 0.0003 0.0098 0.0057 0.0062
0.0073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = 9916.42213941
-Hartree energ DENC = -21831.11697413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 665.62568380
PAW double counting = 36138573.22207707-36138455.92798441
entropy T*S EENTRO = -0.00594457
eigenvalues EBANDS = -18282.16118724
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -16898.30525699 eV
energy without entropy = -16898.29931242 energy(sigma->0) = -16898.30327547
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.4802458E+05 (-0.1536466E+04)
number of electron 184.2960103 magnetization
augmentation part 3.6678281 magnetization
Broyden mixing:
rms(total) = 0.62016E+02 rms(broyden)= 0.62014E+02
rms(prec ) = 0.62454E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4994
2.5179 1.9905 1.9905 1.5272 0.7371 0.7371 0.8011 0.8011 0.6930 0.6930
0.4119 0.4728 0.4728 0.5642 0.5642 0.5564 0.5564 0.4401 0.4401 0.3836
0.3836 0.2999 0.2999 0.3221 0.3221 0.2843 0.2843 0.2139 0.2163 0.2163
0.1190 0.1769 0.1769 0.1674 0.0950 0.0161 0.0003 0.0003 0.0098 0.0057
0.0062 0.0073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = 9916.42213941
-Hartree energ DENC = -21968.82261068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 673.48610681
PAW double counting = 42476268.32009979-42476151.59513594
entropy T*S EENTRO = 0.01192523
eigenvalues EBANDS = -66176.34035183
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64922.88089413 eV
energy without entropy = -64922.89281936 energy(sigma->0) = -64922.88486921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.1959753E+05 (-0.3686158E+05)
number of electron 187.6275377 magnetization
augmentation part 1.2176264 magnetization
Broyden mixing:
rms(total) = 0.54107E+02 rms(broyden)= 0.54107E+02
rms(prec ) = 0.54611E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4887
2.3758 1.9547 1.9547 1.5659 0.8168 0.8168 0.7087 0.7087 0.6869 0.6869
0.5539 0.5539 0.5462 0.5462 0.4119 0.4453 0.4453 0.4317 0.4317 0.3920
0.3920 0.2607 0.2992 0.2992 0.3220 0.3220 0.2903 0.2903 0.2561 0.2141
0.2119 0.2119 0.1190 0.1766 0.1766 0.0943 0.0161 0.0098 0.0003 0.0003
0.0073 0.0062 0.0057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = 9916.42213941
-Hartree energ DENC = -21971.33105484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 656.47794705
PAW double counting = 40597844.52812597-40597734.79280553
entropy T*S EENTRO = -0.02226384
eigenvalues EBANDS = -85747.32865129
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -84520.40962999 eV
energy without entropy = -84520.38736615 energy(sigma->0) = -84520.40220871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.3857768E+05 (-0.4782555E+04)
number of electron 178.5365669 magnetization
augmentation part 1.8609641 magnetization
Broyden mixing:
rms(total) = 0.68843E+02 rms(broyden)= 0.68842E+02
rms(prec ) = 0.69192E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4896
2.3018 2.0170 2.0170 1.6636 0.7238 0.7238 0.7866 0.7866 0.7034 0.7034
0.4119 0.4865 0.4865 0.5517 0.5517 0.5365 0.5365 0.4384 0.4384 0.3939
0.3939 0.2761 0.2761 0.2989 0.2989 0.3112 0.3112 0.3075 0.3075 0.2499
0.2140 0.2120 0.2120 0.1190 0.1766 0.1766 0.0943 0.0161 0.0003 0.0003
0.0057 0.0062 0.0073 0.0098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = 9916.42213941
-Hartree energ DENC = -22025.16068559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 673.06986754
PAW double counting = 41206240.76562367-41206119.60552038
entropy T*S EENTRO = 0.00244218
eigenvalues EBANDS = -124299.22309646
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -123098.09229656 eV
energy without entropy = -123098.09473874 energy(sigma->0) = -123098.09311062
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.3609519E+06 (-0.2055272E+06)
number of electron 182.8863737 magnetization
augmentation part -1.0431768 magnetization
Broyden mixing:
rms(total) = 0.11539E+03 rms(broyden)= 0.11539E+03
rms(prec ) = 0.11606E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4082
1.7803 1.7803 1.0195 1.0195 0.7308 0.7308 0.5164 0.5164 0.6852 0.6852
0.6302 0.6302 0.4643 0.4643 0.4355 0.4355 0.2987 0.2987 0.1838 0.3511
0.3511 0.3061 0.3061 0.2310 0.2310 0.2481 0.2136 0.2136 0.1986 0.1291
0.0836 0.0836 0.0384 0.0092 0.0092 0.0083 0.0051 0.0051 0.0003 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = 9916.42213941
-Hartree energ DENC = -21970.74364637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 662.80819419
PAW double counting = 35027880.04563535-35027784.00040174
entropy T*S EENTRO = -0.00730681
eigenvalues EBANDS = -485270.10581312
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -484049.94426600 eV
energy without entropy = -484049.93695920 energy(sigma->0) = -484049.94183040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.4715810E+06 (-0.4867553E+04)
number of electron 189.5620991 magnetization
augmentation part 0.5653536 magnetization
Broyden mixing:
rms(total) = 0.57274E+02 rms(broyden)= 0.57273E+02
rms(prec ) = 0.57736E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4297
1.6870 1.4619 1.4619 0.9923 0.9923 0.8422 0.8422 0.7245 0.7245 0.6810
0.6810 0.4388 0.4388 0.4591 0.4591 0.4828 0.2891 0.2891 0.3241 0.3241
0.3169 0.3169 0.3169 0.3169 0.1795 0.1795 0.2007 0.2007 0.2479 0.2132
0.2132 0.1062 0.1062 0.0695 0.0097 0.0084 0.0084 0.0079 0.0045 0.0003
0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = 9916.42213941
-Hartree energ DENC = -21583.39127067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 644.24954545
PAW double counting = 35545559.32912724-35545430.29754625
entropy T*S EENTRO = -0.01545742
eigenvalues EBANDS = -14090.91511104
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -12468.98164019 eV
energy without entropy = -12468.96618276 energy(sigma->0) = -12468.97648771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.3396929E+05 (-0.3198157E+04)
number of electron 180.9710540 magnetization
augmentation part -0.6094060 magnetization
Broyden mixing:
rms(total) = 0.41168E+02 rms(broyden)= 0.41166E+02
rms(prec ) = 0.41685E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4264
1.6337 1.5176 1.5176 0.9949 0.9949 0.8695 0.8695 0.7233 0.7233 0.6802
0.6802 0.4989 0.4415 0.4415 0.4586 0.4586 0.3204 0.3204 0.3211 0.3211
0.3219 0.3219 0.3228 0.3228 0.2132 0.2132 0.2460 0.2161 0.2161 0.1992
0.1508 0.1001 0.1001 0.0970 0.0451 0.0064 0.0070 0.0070 0.0082 0.0041
0.0003 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = 9916.42213941
-Hartree energ DENC = -21653.29998691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 657.92932442
PAW double counting = 34056715.18877305-34056580.89432486
entropy T*S EENTRO = 0.00353708
eigenvalues EBANDS = -48009.25971895
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -46438.27332367 eV
energy without entropy = -46438.27686075 energy(sigma->0) = -46438.27450270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 2272
total energy-change (2. order) :-0.3153446E+07 (-0.3090663E+07)
number of electron 182.3935655 magnetization
augmentation part -0.4033706 magnetization
Broyden mixing:
rms(total) = 0.56186E+02 rms(broyden)= 0.56186E+02
rms(prec ) = 0.56528E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4250
1.7723 1.4578 1.4578 1.1178 1.1178 0.6783 0.6783 0.7237 0.7237 0.7071
0.7071 0.3986 0.3986 0.5014 0.4683 0.4683 0.4304 0.4304 0.1699 0.3048
0.3048 0.3177 0.3177 0.3237 0.3237 0.2042 0.2042 0.2335 0.2073 0.2073
0.2120 0.2120 0.1560 0.1092 0.1092 0.0746 0.0145 0.0092 0.0092 0.0051
0.0067 0.0003 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = 9916.42213941
-Hartree energ DENC = -21637.78211403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 646.52877726
PAW double counting = 35444077.99093077-35443940.33327208
entropy T*S EENTRO = 0.00595322
eigenvalues EBANDS = -3201463.22124815
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3199884.75190053 eV
energy without entropy = -3199884.75785375 energy(sigma->0) = -3199884.75388493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) : 0.2969493E+07 (-0.1329493E+06)
number of electron 178.6820183 magnetization
augmentation part -1.1869563 magnetization
Broyden mixing:
rms(total) = 0.68626E+02 rms(broyden)= 0.68626E+02
rms(prec ) = 0.68999E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4254
1.8336 1.4183 1.4183 1.1562 1.1562 0.7616 0.7616 0.7429 0.7429 0.6769
0.6769 0.3289 0.3289 0.5025 0.4829 0.4829 0.4510 0.4510 0.3132 0.3132
0.2016 0.2016 0.3349 0.3349 0.3009 0.3009 0.2494 0.2494 0.2381 0.2152
0.2152 0.2033 0.1741 0.1741 0.1064 0.1064 0.0742 0.0078 0.0085 0.0085
0.0003 0.0003 0.0043 0.0082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = 9916.42213941
-Hartree energ DENC = -21575.67951622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 656.63013041
PAW double counting = 35192557.17273397-35192416.26388112
entropy T*S EENTRO = 0.00908839
eigenvalues EBANDS = -232045.79894426
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -230391.87131635 eV
energy without entropy = -230391.88040473 energy(sigma->0) = -230391.87434581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.2214585E+06 (-0.7531994E+03)
number of electron 171.9712241 magnetization
augmentation part -2.6665262 magnetization
Broyden mixing:
rms(total) = 0.80994E+02 rms(broyden)= 0.80993E+02
rms(prec ) = 0.81359E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3902
1.9267 1.4352 1.4352 0.7917 0.7917 0.7164 0.7164 0.6123 0.6123 0.4935
0.4935 0.2739 0.4873 0.4873 0.3924 0.2110 0.2110 0.3251 0.3251 0.2033
0.2033 0.2923 0.2923 0.2441 0.2441 0.1997 0.1997 0.2060 0.2060 0.1838
0.1554 0.1173 0.0884 0.0086 0.0086 0.0069 0.0069 0.0003 0.0003 0.0044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = 9916.42213941
-Hartree energ DENC = -21599.65992999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 653.11921482
PAW double counting = 35180864.80682828-35180723.90101562
entropy T*S EENTRO = -0.00137597
eigenvalues EBANDS = -10559.77660389
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -8933.35380987 eV
energy without entropy = -8933.35243391 energy(sigma->0) = -8933.35335122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.6492220E+06 (-0.5746686E+06)
number of electron 173.2968191 magnetization
augmentation part -2.0423222 magnetization
Broyden mixing:
rms(total) = 0.76962E+02 rms(broyden)= 0.76962E+02
rms(prec ) = 0.77359E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3969
1.9401 1.4920 1.4920 0.9000 0.9000 0.7615 0.7615 0.4900 0.4900 0.4592
0.4592 0.3390 0.3390 0.4989 0.4989 0.2341 0.2341 0.3975 0.3386 0.3386
0.2260 0.2260 0.2894 0.2894 0.2703 0.2232 0.2232 0.2461 0.1602 0.1602
0.2065 0.1521 0.1106 0.0891 0.0101 0.0087 0.0071 0.0071 0.0003 0.0003
0.0044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = 9916.42213941
-Hartree energ DENC = -21572.81430291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 633.73521497
PAW double counting = 31528553.67660015-31528408.03573298
entropy T*S EENTRO = -0.02432938
eigenvalues EBANDS = -659793.95031208
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -658155.35378974 eV
energy without entropy = -658155.32946037 energy(sigma->0) = -658155.34567995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.1164107E+07 (-0.1791673E+07)
number of electron 171.3806528 magnetization
augmentation part -1.9881755 magnetization
Broyden mixing:
rms(total) = 0.84482E+02 rms(broyden)= 0.84481E+02
rms(prec ) = 0.84841E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3992
1.9205 1.4140 1.4140 0.9811 0.9811 0.6313 0.6313 0.7002 0.7002 0.3865
0.3865 0.5085 0.5085 0.4955 0.4955 0.2631 0.2631 0.3230 0.3230 0.3686
0.2015 0.2015 0.2939 0.2939 0.2943 0.2571 0.2571 0.2426 0.1698 0.1698
0.2058 0.1356 0.1356 0.1104 0.0721 0.0043 0.0084 0.0050 0.0050 0.0003
0.0003 0.0043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = 9916.42213941
-Hartree energ DENC = -21541.73958157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 628.30133188
PAW double counting = 32399645.02042167-32399502.33491492
entropy T*S EENTRO = -0.01388723
eigenvalues EBANDS = -1823923.23777931
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1822261.94533699 eV
energy without entropy = -1822261.93144977 energy(sigma->0) = -1822261.94070792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.2280377E+07 (-0.4069266E+07)
number of electron 170.6192517 magnetization
augmentation part -2.4931301 magnetization
Broyden mixing:
rms(total) = 0.92225E+02 rms(broyden)= 0.92225E+02
rms(prec ) = 0.92568E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3959
1.9290 1.4091 1.4091 1.0492 1.0492 0.7226 0.7226 0.6071 0.6071 0.3776
0.3776 0.5175 0.5175 0.4954 0.4954 0.2610 0.2610 0.3500 0.3500 0.3671
0.2918 0.2918 0.2989 0.2075 0.2075 0.2390 0.2390 0.2306 0.1743 0.1743
0.1926 0.1926 0.1363 0.1075 0.0941 0.0181 0.0181 0.0148 0.0080 0.0067
0.0044 0.0003 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = 9916.42213941
-Hartree energ DENC = -21559.70428676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 625.91990410
PAW double counting = 32326869.89219803-32326726.74810906
entropy T*S EENTRO = 0.00537524
eigenvalues EBANDS = -4104279.92650800
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4102638.50235395 eV
energy without entropy = -4102638.50772919 energy(sigma->0) = -4102638.50414570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) : 0.1336938E+07 (-0.2721496E+07)
number of electron 162.7421235 magnetization
augmentation part -5.1879765 magnetization
Broyden mixing:
rms(total) = 0.31120E+03 rms(broyden)= 0.31120E+03
rms(prec ) = 0.31149E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3867
1.9301 1.3797 1.3797 1.0551 1.0551 0.7245 0.7245 0.5997 0.5997 0.3809
0.3809 0.5177 0.5177 0.4955 0.4955 0.2598 0.2598 0.3496 0.3496 0.3678
0.2078 0.2078 0.2916 0.2916 0.2915 0.2414 0.2414 0.1794 0.1794 0.2327
0.2112 0.1706 0.1244 0.1118 0.0919 0.0369 0.0321 0.0155 0.0118 0.0079
0.0058 0.0046 0.0003 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = 9916.42213941
-Hartree energ DENC = -21524.08198169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 623.96747958
PAW double counting = 32028366.68501597-32028206.46532909
entropy T*S EENTRO = -0.01109112
eigenvalues EBANDS = -2767392.44707691
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2765700.29391077 eV
energy without entropy = -2765700.28281965 energy(sigma->0) = -2765700.29021373
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) : 0.1535817E+07 (-0.1206524E+07)
number of electron 158.0341674 magnetization
augmentation part -2.9785664 magnetization
Broyden mixing:
rms(total) = 0.12293E+03 rms(broyden)= 0.12293E+03
rms(prec ) = 0.12331E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3488
2.0619 1.2564 1.2564 1.0048 1.0048 0.5141 0.5141 0.2835 0.2835 0.3801
0.3801 0.4056 0.4056 0.3633 0.3633 0.3550 0.3374 0.3374 0.2836 0.2143
0.2143 0.2316 0.2316 0.1233 0.1233 0.1854 0.1658 0.1658 0.1301 0.1301
0.1184 0.0531 0.0407 0.0070 0.0070 0.0083 0.0062 0.0034 0.0003 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = 9916.42213941
-Hartree energ DENC = -21505.81496492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 611.49934623
PAW double counting = 31996690.78116735-31996545.09046511
entropy T*S EENTRO = -0.01556526
eigenvalues EBANDS = -1231566.63401694
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1229883.21542617 eV
energy without entropy = -1229883.19986091 energy(sigma->0) = -1229883.21023775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 61) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.7899457E+06 (-0.4069866E+06)
number of electron 162.6028045 magnetization
augmentation part -3.3700594 magnetization
Broyden mixing:
rms(total) = 0.13017E+03 rms(broyden)= 0.13017E+03
rms(prec ) = 0.13044E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3516
2.0280 1.2533 1.2533 0.9883 0.9883 0.5671 0.5671 0.3752 0.3752 0.4728
0.4728 0.4622 0.3007 0.3007 0.3386 0.3386 0.1252 0.3559 0.2486 0.2486
0.2622 0.2622 0.2661 0.2059 0.2059 0.1255 0.1255 0.1607 0.1607 0.1585
0.1308 0.1308 0.1021 0.0272 0.0076 0.0095 0.0074 0.0052 0.0006 0.0006
0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = 9916.42213941
-Hartree energ DENC = -21231.51658110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 577.96096197
PAW double counting = 34779197.71095812-34779059.59366248
entropy T*S EENTRO = -0.00757594
eigenvalues EBANDS = -441854.13096394
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -439937.51779088 eV
energy without entropy = -439937.51021494 energy(sigma->0) = -439937.51526557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 62) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.2061032E+07 (-0.2068023E+07)
number of electron 175.4000109 magnetization
augmentation part -2.6041742 magnetization
Broyden mixing:
rms(total) = 0.12513E+03 rms(broyden)= 0.12513E+03
rms(prec ) = 0.12544E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3464
2.0380 1.2840 1.2840 0.9780 0.9780 0.5752 0.5752 0.3547 0.3547 0.4689
0.4689 0.3020 0.3020 0.4593 0.1932 0.3369 0.3369 0.3506 0.2562 0.2562
0.2588 0.2588 0.2657 0.2044 0.2044 0.1250 0.1250 0.1587 0.1587 0.1604
0.1604 0.1397 0.0866 0.0347 0.0282 0.0050 0.0050 0.0078 0.0068 0.0033
0.0003 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = 9916.42213941
-Hartree energ DENC = -21275.46668967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 586.72984957
PAW double counting = 34606416.16928358-34606275.35209469
entropy T*S EENTRO = 0.00796666
eigenvalues EBANDS = -2502853.90224170
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2500969.75485375 eV
energy without entropy = -2500969.76282041 energy(sigma->0) = -2500969.75750930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 63) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.1150937E+07 (-0.1181518E+07)
number of electron 167.0025693 magnetization
augmentation part -2.1231741 magnetization
Broyden mixing:
rms(total) = 0.11478E+03 rms(broyden)= 0.11478E+03
rms(prec ) = 0.11501E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3415
2.0351 1.2870 1.2870 1.0158 1.0158 0.5986 0.5986 0.4903 0.4903 0.5007
0.2612 0.2612 0.2789 0.2789 0.1821 0.3607 0.3607 0.3512 0.2289 0.2289
0.2595 0.2595 0.2639 0.1727 0.1727 0.2003 0.2003 0.1547 0.1547 0.1596
0.1596 0.1325 0.0930 0.0930 0.0253 0.0270 0.0127 0.0160 0.0077 0.0062
0.0017 0.0004 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = 9916.42213941
-Hartree energ DENC = -21279.60459193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 607.07396714
PAW double counting = 34207447.46321803-34207306.21534674
entropy T*S EENTRO = 0.00709921
eigenvalues EBANDS = -1351933.54885283
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1350032.76543463 eV
energy without entropy = -1350032.77253384 energy(sigma->0) = -1350032.76780104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 64) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.8976104E+06 (-0.2128982E+07)
number of electron 173.3621045 magnetization
augmentation part -2.3851621 magnetization
Broyden mixing:
rms(total) = 0.11258E+03 rms(broyden)= 0.11258E+03
rms(prec ) = 0.11290E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3496
1.9627 1.2225 1.2225 0.9522 0.9522 0.5571 0.5571 0.6056 0.6056 0.5628
0.5628 0.4401 0.4401 0.3130 0.3130 0.2255 0.2255 0.3601 0.3601 0.0954
0.2260 0.2260 0.2789 0.2569 0.2569 0.1092 0.1092 0.2013 0.2013 0.1851
0.1749 0.1749 0.1368 0.1368 0.0856 0.0214 0.0256 0.0133 0.0109 0.0072
0.0062 0.0017 0.0004 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = 9916.42213941
-Hartree energ DENC = -21099.85906375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 583.30573573
PAW double counting = 32577949.59545088-32577804.66440834
entropy T*S EENTRO = -0.01072726
eigenvalues EBANDS = -2249703.62495769
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2247643.19889794 eV
energy without entropy = -2247643.18817068 energy(sigma->0) = -2247643.19532218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 65) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.1511808E+07 (-0.4196270E+06)
number of electron 167.8819413 magnetization
augmentation part -2.1425188 magnetization
Broyden mixing:
rms(total) = 0.12026E+03 rms(broyden)= 0.12026E+03
rms(prec ) = 0.12057E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3160
1.7823 1.1058 1.1058 0.8456 0.8456 0.6021 0.6021 0.5401 0.5401 0.3491
0.3491 0.2383 0.3329 0.1986 0.1986 0.2866 0.2866 0.2223 0.2223 0.2520
0.1368 0.1368 0.2090 0.2090 0.2042 0.1596 0.1596 0.0636 0.0636 0.1394
0.1156 0.0780 0.0289 0.0098 0.0088 0.0064 0.0027 0.0021 0.0005 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = 9916.42213941
-Hartree energ DENC = -21078.55396240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 594.74780078
PAW double counting = 32357422.68390638-32357272.87263648
entropy T*S EENTRO = 0.00518704
eigenvalues EBANDS = -737933.63351024
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -735835.56414244 eV
energy without entropy = -735835.56932947 energy(sigma->0) = -735835.56587145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 66) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.4243108E+06 (-0.2736058E+06)
number of electron 167.7574145 magnetization
augmentation part -2.9434940 magnetization
Broyden mixing:
rms(total) = 0.12276E+03 rms(broyden)= 0.12276E+03
rms(prec ) = 0.12312E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3338
1.8606 1.1976 1.1976 0.8932 0.8932 0.6471 0.6471 0.5792 0.5792 0.3150
0.3150 0.2725 0.2578 0.2578 0.3520 0.3520 0.2111 0.2111 0.2861 0.2861
0.2775 0.2352 0.1815 0.1815 0.1701 0.1701 0.1392 0.1392 0.1430 0.1430
0.1152 0.0893 0.0320 0.0270 0.0070 0.0073 0.0066 0.0066 0.0019 0.0004
0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = 9916.42213941
-Hartree energ DENC = -21088.96646965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 575.47624224
PAW double counting = 33948413.94197719-33948275.11875930
entropy T*S EENTRO = -0.01272730
eigenvalues EBANDS = -313582.16907164
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -311524.78973598 eV
energy without entropy = -311524.77700868 energy(sigma->0) = -311524.78549355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 67) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.5216524E+07 (-0.5378100E+07)
number of electron 173.1156706 magnetization
augmentation part -1.9340914 magnetization
Broyden mixing:
rms(total) = 0.12956E+03 rms(broyden)= 0.12956E+03
rms(prec ) = 0.12990E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3428
1.8723 1.1960 1.1960 0.9298 0.9298 0.7119 0.7119 0.6017 0.6017 0.4117
0.4117 0.4030 0.3646 0.3646 0.2449 0.2449 0.1246 0.2144 0.2144 0.2877
0.2877 0.2523 0.2307 0.1822 0.1822 0.1881 0.1881 0.1562 0.1562 0.1184
0.1184 0.0991 0.0991 0.0326 0.0274 0.0141 0.0103 0.0070 0.0067 0.0019
0.0004 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = 9916.42213941
-Hartree energ DENC = -21098.94647475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 571.41211083
PAW double counting = 34428132.76359113-34427996.13264643
entropy T*S EENTRO = 0.00573021
eigenvalues EBANDS = -5530090.01835358
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5528048.85697011 eV
energy without entropy = -5528048.86270032 energy(sigma->0) = -5528048.85888018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 68) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.3286355E+07 (-0.2207979E+07)
number of electron 167.8812689 magnetization
augmentation part -1.9488764 magnetization
Broyden mixing:
rms(total) = 0.13053E+03 rms(broyden)= 0.13053E+03
rms(prec ) = 0.13083E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3385
1.8744 1.1813 1.1813 0.9635 0.9635 0.6945 0.6945 0.4509 0.4509 0.5645
0.5645 0.3917 0.3576 0.3576 0.2251 0.2251 0.1588 0.1588 0.3027 0.3027
0.2128 0.2128 0.2594 0.1813 0.1813 0.2281 0.1806 0.1806 0.1526 0.1526
0.1330 0.1330 0.1012 0.1012 0.0327 0.0265 0.0073 0.0059 0.0051 0.0015
0.0015 0.0005 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = 9916.42213941
-Hartree energ DENC = -21084.14631214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 578.96534383
PAW double counting = 34675530.73237909-34675395.41738875
entropy T*S EENTRO = -0.00402745
eigenvalues EBANDS = -2243755.98074250
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2241693.79167543 eV
energy without entropy = -2241693.78764798 energy(sigma->0) = -2241693.79033295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 69) ---------------------------------------
eigenvalue-minimisations : 2256
total energy-change (2. order) :-0.9137106E+07 (-0.1116573E+08)
number of electron 172.1896386 magnetization
augmentation part -1.8891466 magnetization
Broyden mixing:
rms(total) = 0.14154E+03 rms(broyden)= 0.14154E+03
rms(prec ) = 0.14184E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3368
1.8125 1.1787 1.1787 0.9214 0.9214 0.6842 0.6842 0.4704 0.4704 0.5802
0.5802 0.3322 0.3783 0.3783 0.3956 0.2540 0.2540 0.2382 0.2382 0.2884
0.2884 0.2691 0.2366 0.1796 0.1796 0.1186 0.1186 0.1773 0.1773 0.1545
0.1545 0.1298 0.1298 0.0929 0.0929 0.0320 0.0263 0.0071 0.0059 0.0040
0.0009 0.0009 0.0003 0.0014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = 9916.42213941
-Hartree energ DENC = -21070.61621469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 568.56899104
PAW double counting = 34523603.57089472-34523467.95476297
entropy T*S EENTRO = 0.00289916
eigenvalues EBANDS = -11380865.86188711
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -11378800.23100736 eV
energy without entropy =-11378800.23390652 energy(sigma->0) =-11378800.23197375
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 70) ---------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.1044255E+08 (-0.8518528E+06)
number of electron 164.4992749 magnetization
augmentation part -2.0922473 magnetization
Broyden mixing:
rms(total) = 0.14570E+03 rms(broyden)= 0.14570E+03
rms(prec ) = 0.14603E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3213
1.9793 1.5060 0.9765 0.8461 0.8461 0.6862 0.5443 0.5443 0.4209 0.4209
0.2695 0.2695 0.3283 0.3283 0.3075 0.2815 0.2215 0.2215 0.1927 0.1927
0.1448 0.1448 0.1948 0.1192 0.1192 0.1416 0.1416 0.1430 0.1039 0.0712
0.0253 0.0253 0.0225 0.0225 0.0289 0.0081 0.0075 0.0038 0.0003 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = 9916.42213941
-Hartree energ DENC = -21080.69927618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 575.55073322
PAW double counting = 34296697.81829257-34296562.25094671
entropy T*S EENTRO = -0.01806808
eigenvalues EBANDS = -938312.14458924
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -936249.68478192 eV
energy without entropy = -936249.66671384 energy(sigma->0) = -936249.67875923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 71) ---------------------------------------
eigenvalue-minimisations : 2192
total energy-change (2. order) :-0.9236370E+07 (-0.9962232E+07)
number of electron 167.2887325 magnetization
augmentation part -3.1169961 magnetization
Broyden mixing:
rms(total) = 0.14045E+03 rms(broyden)= 0.14045E+03
rms(prec ) = 0.14092E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3281
1.9637 1.5242 0.8565 0.9676 0.8567 0.8567 0.5967 0.4961 0.4961 0.2878
0.4133 0.4133 0.3301 0.3301 0.1715 0.1715 0.2710 0.2710 0.2052 0.2052
0.2050 0.2050 0.1413 0.1413 0.0851 0.0851 0.1492 0.1492 0.1654 0.1420
0.0990 0.0672 0.0272 0.0330 0.0330 0.0235 0.0081 0.0003 0.0003 0.0026
0.0066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = 9916.42213941
-Hartree energ DENC = -21053.97491186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 555.50387826
PAW double counting = 34348063.97180188-34347924.99375605
entropy T*S EENTRO = -0.01530504
eigenvalues EBANDS = -10174691.97551690
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -10172619.42473723 eV
energy without entropy =-10172619.40943218 energy(sigma->0) =-10172619.41963555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 72) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.8714123E+07 (-0.1440610E+07)
number of electron 160.2556561 magnetization
augmentation part -4.1242417 magnetization
Broyden mixing:
rms(total) = 0.15114E+03 rms(broyden)= 0.15114E+03
rms(prec ) = 0.15160E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3361
1.9650 1.5265 0.9657 0.9304 0.8785 0.8785 0.6303 0.5308 0.5308 0.3018
0.4270 0.4270 0.3311 0.3311 0.2254 0.2254 0.2899 0.2899 0.2140 0.2140
0.2689 0.1983 0.1983 0.0876 0.1368 0.1368 0.1746 0.1746 0.1444 0.1444
0.1009 0.0341 0.0341 0.0606 0.0293 0.0293 0.0327 0.0081 0.0072 0.0003
0.0003 0.0038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = 9916.42213941
-Hartree energ DENC = -21083.92704146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 563.85618250
PAW double counting = 34624120.11311141-34623975.99597714
entropy T*S EENTRO = 0.00726475
eigenvalues EBANDS = -1460552.20616393
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1458496.09355138 eV
energy without entropy = -1458496.10081613 energy(sigma->0) = -1458496.09597296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 73) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.6663637E+06 (-0.1282590E+07)
number of electron 171.5056976 magnetization
augmentation part -4.7671001 magnetization
Broyden mixing:
rms(total) = 0.15932E+03 rms(broyden)= 0.15932E+03
rms(prec ) = 0.15992E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3312
1.9212 1.5658 0.9735 0.9313 0.8821 0.8821 0.6339 0.5241 0.5241 0.3235
0.4235 0.4235 0.3253 0.3253 0.2233 0.2233 0.2904 0.2904 0.1082 0.1082
0.1936 0.1936 0.1541 0.1541 0.2556 0.1703 0.1703 0.1821 0.1821 0.0477
0.1386 0.1386 0.1261 0.0821 0.0821 0.0295 0.0134 0.0101 0.0083 0.0064
0.0005 0.0005 0.0009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = 9916.42213941
-Hartree energ DENC = -21200.50824143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 559.17304018
PAW double counting = 34748141.60495080-34747994.28588566
entropy T*S EENTRO = -0.01715879
eigenvalues EBANDS = -2126797.78219392
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2124859.75641634 eV
energy without entropy = -2124859.73925755 energy(sigma->0) = -2124859.75069674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 74) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.3189875E+07 (-0.5164545E+07)
number of electron 172.5104375 magnetization
augmentation part -3.4403712 magnetization
Broyden mixing:
rms(total) = 0.16001E+03 rms(broyden)= 0.16001E+03
rms(prec ) = 0.16062E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3270
1.9215 1.5364 0.9675 0.8979 0.8979 0.8251 0.8251 0.5449 0.5449 0.2529
0.4148 0.4148 0.2571 0.2571 0.1439 0.1439 0.3015 0.3015 0.1783 0.1783
0.2734 0.2734 0.2551 0.1551 0.1551 0.1888 0.1751 0.1751 0.1683 0.1683
0.0660 0.1443 0.1017 0.0869 0.0869 0.0351 0.0286 0.0142 0.0107 0.0078
0.0069 0.0030 0.0003 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = 9916.42213941
-Hartree energ DENC = -21176.75249291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 576.59523273
PAW double counting = 34650249.63759434-34650102.45597450
entropy T*S EENTRO = 0.00802245
eigenvalues EBANDS = -5316713.82266427
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5314734.73120968 eV
energy without entropy = -5314734.73923214 energy(sigma->0) = -5314734.73388383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 75) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.4543771E+07 (-0.7272937E+06)
number of electron 170.5153306 magnetization
augmentation part -6.4395868 magnetization
Broyden mixing:
rms(total) = 0.18375E+03 rms(broyden)= 0.18375E+03
rms(prec ) = 0.18438E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3174
1.8592 1.2537 1.2537 0.8751 0.8751 0.3193 0.5042 0.5042 0.4780 0.4780
0.4822 0.2037 0.2811 0.2811 0.1559 0.1559 0.2163 0.2163 0.2360 0.2360
0.2325 0.1769 0.1769 0.2049 0.1745 0.1361 0.1361 0.0640 0.0640 0.1186
0.1186 0.0763 0.0763 0.0367 0.0207 0.0100 0.0051 0.0007 0.0000 0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = 9916.42213941
-Hartree energ DENC = -21256.66693134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 579.70750718
PAW double counting = 34260016.30883838-34259867.35654061
entropy T*S EENTRO = -0.00461654
eigenvalues EBANDS = -772867.59734872
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -770963.55001915 eV
energy without entropy = -770963.54540261 energy(sigma->0) = -770963.54848031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 76) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.2985629E+07 (-0.3705249E+07)
number of electron 166.9693707 magnetization
augmentation part -6.9796581 magnetization
Broyden mixing:
rms(total) = 0.26606E+03 rms(broyden)= 0.26606E+03
rms(prec ) = 0.26653E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3119
1.9128 1.2330 1.2330 0.8718 0.8718 0.3102 0.5322 0.5322 0.4813 0.4642
0.4642 0.2165 0.2521 0.2521 0.2650 0.2650 0.1354 0.1354 0.1837 0.1837
0.2369 0.2369 0.1800 0.1800 0.1713 0.1713 0.1400 0.1400 0.0603 0.0765
0.0765 0.1177 0.0679 0.0679 0.0245 0.0273 0.0068 0.0068 0.0006 0.0001
0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 220.12430006
Ewald energy TEWEN = 9916.42213941
-Hartree energ DENC = -21190.75482759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 571.18342340
PAW double counting = 36596467.25628378-36596323.12158269
entropy T*S EENTRO = -0.01377220
eigenvalues EBANDS = -3758549.36937787
atomic energy EATOM = 12295.51263302
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3756592.76078068 eV
energy without entropy = -3756592.74700848 energy(sigma->0) = -3756592.75618994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 77) ---------------------------------------
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| |
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| 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 = 9 2 16 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
-----------------------------------------------------------------------------