vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.03 09:11:13
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 2
MAGMOM = 34*0 0.107
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 4
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.051 0.435 0.772- 12 0.31 21 2.12
2 0.154 0.740 0.387- 29 1.50
3 0.057 0.212 0.132-
4 0.998 0.086 0.364-
5 0.094 0.681 0.089- 30 1.49 25 1.90
6 0.613 0.739 0.715-
7 0.444 0.449 0.813- 27 1.01
8 0.064 0.914 0.407- 35 1.46
9 0.688 0.637 0.236-
10 0.429 0.946 0.427- 35 1.53 24 2.66
11 0.915 0.223 0.870- 31 2.44
12 0.058 0.440 0.745- 1 0.31 21 2.26
13 0.249 0.200 0.626- 16 1.80 23 2.31 17 2.37
14 0.383 0.465 0.149-
15 0.379 0.255 0.998-
16 0.400 0.199 0.499- 17 1.79 13 1.80
17 0.388 0.289 0.515- 16 1.79 13 2.37
18 0.905 0.468 0.169-
19 0.467 0.956 0.888- 20 1.31
20 0.565 0.973 0.982- 19 1.31
21 0.115 0.506 0.912- 1 2.12 12 2.26
22 0.937 0.637 0.720- 25 2.60
23 0.040 0.116 0.620- 13 2.31
24 0.467 0.887 0.647- 10 2.66
25 0.967 0.690 0.939- 30 1.45 5 1.90 22 2.60
26 0.739 0.371 0.513- 28 2.07
27 0.458 0.456 0.721- 7 1.01
28 0.711 0.320 0.679- 31 1.36 26 2.07
29 0.224 0.781 0.493- 2 1.50
30 0.921 0.713 0.062- 25 1.45 5 1.49
31 0.754 0.253 0.684- 28 1.36 11 2.44
32 0.131 0.075 0.986- 33 1.82
33 0.996 0.999 0.966- 32 1.82
34 0.903 0.908 0.193-
35 0.230 0.949 0.425- 8 1.46 10 1.53
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The distance between some ions is very small. Please check the |
| nearest-neighbor list in the OUTCAR file. |
| I HOPE YOU KNOW WHAT YOU ARE DOING! |
| |
-----------------------------------------------------------------------------
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 2.5659458966
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 19.6631000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The overall configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1632.9616
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 19.663100000 0.000000000 0.000000000 0.050856681 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 19.663100000 10.837260000 0.130495491 0.050856681 0.092274246
position of ions in fractional coordinates (direct lattice)
0.050962000 0.434553450 0.771990660
0.154481740 0.739648370 0.387184130
0.056778650 0.212168270 0.132294780
0.998132720 0.085607790 0.364425270
0.093997060 0.681361970 0.088644870
0.612761100 0.739368490 0.714579560
0.444384830 0.448763190 0.812882090
0.064471630 0.913773510 0.406646680
0.688322140 0.636995520 0.235660760
0.429371050 0.945567770 0.427102120
0.915245910 0.222530160 0.870038120
0.057831020 0.440046620 0.745342750
0.249115590 0.200093370 0.626494010
0.382879790 0.464608800 0.149496210
0.378594270 0.255375940 0.997792300
0.400105990 0.198571010 0.499267560
0.387558680 0.288995890 0.515475170
0.904690340 0.468307990 0.168796840
0.466965670 0.955944460 0.887627780
0.564621020 0.973208900 0.981506130
0.114669970 0.506073450 0.911514640
0.936759600 0.637245510 0.719541520
0.040153900 0.115824490 0.620317460
0.466760110 0.887037170 0.647168960
0.967167530 0.689503560 0.938967030
0.738512850 0.371178430 0.513408230
0.458492570 0.455869370 0.721051820
0.711450300 0.320217700 0.679216820
0.224068840 0.780792040 0.493021990
0.920990250 0.712705310 0.061734950
0.754300060 0.252911160 0.683972960
0.130573180 0.074640800 0.985598040
0.995598400 0.999301480 0.966048600
0.902618030 0.907954510 0.192691830
0.229979470 0.949449140 0.424914220
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 1 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.065247746 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.050856681 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000
Length of vectors
0.065247746 0.050856681 0.046137123
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.065248 0.000000 0.000000 1.000000
0.000000 0.000000 0.046137 1.000000
0.065248 0.000000 0.046137 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 88
number of dos NEDOS = 301 number of ions NIONS = 35
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 207360
max r-space proj IRMAX = 1449 max aug-charges IRDMAX= 4445
dimension x,y,z NGX = 40 NGY = 96 NGZ = 54
dimension x,y,z NGXF= 80 NGYF= 192 NGZF= 108
support grid NGXF= 80 NGYF= 192 NGZF= 108
ions per type = 32 1 2
NGX,Y,Z is equivalent to a cutoff of 8.68, 8.12, 8.28 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.23, 16.57 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 12.50 32.07 17.67*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.134E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 16.00 1.00
Ionic Valenz
ZVAL = 4.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 136.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.28E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 46.66 314.85
Fermi-wavevector in a.u.,A,eV,Ry = 0.714928 1.351019 6.954243 0.511122
Thomas-Fermi vector in A = 1.802956
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 20
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1632.96
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 19.663100000 0.000000000 0.000000000 0.050856681 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 19.663100000 10.837260000 0.130495491 0.050856681 0.092274246
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.06524775 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.04613712 0.250
0.06524775 0.00000000 0.04613712 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.50000000 0.250
0.50000000 0.00000000 0.50000000 0.250
position of ions in fractional coordinates (direct lattice)
0.05096200 0.43455345 0.77199066
0.15448174 0.73964837 0.38718413
0.05677865 0.21216827 0.13229478
0.99813272 0.08560779 0.36442527
0.09399706 0.68136197 0.08864487
0.61276110 0.73936849 0.71457956
0.44438483 0.44876319 0.81288209
0.06447163 0.91377351 0.40664668
0.68832214 0.63699552 0.23566076
0.42937105 0.94556777 0.42710212
0.91524591 0.22253016 0.87003812
0.05783102 0.44004662 0.74534275
0.24911559 0.20009337 0.62649401
0.38287979 0.46460880 0.14949621
0.37859427 0.25537594 0.99779230
0.40010599 0.19857101 0.49926756
0.38755868 0.28899589 0.51547517
0.90469034 0.46830799 0.16879684
0.46696567 0.95594446 0.88762778
0.56462102 0.97320890 0.98150613
0.11466997 0.50607345 0.91151464
0.93675960 0.63724551 0.71954152
0.04015390 0.11582449 0.62031746
0.46676011 0.88703717 0.64716896
0.96716753 0.68950356 0.93896703
0.73851285 0.37117843 0.51340823
0.45849257 0.45586937 0.72105182
0.71145030 0.32021770 0.67921682
0.22406884 0.78079204 0.49302199
0.92099025 0.71270531 0.06173495
0.75430006 0.25291116 0.68397296
0.13057318 0.07464080 0.98559804
0.99559840 0.99930148 0.96604860
0.90261803 0.90795451 0.19269183
0.22997947 0.94944914 0.42491422
position of ions in cartesian coordinates (Angst):
0.39052690 8.54466794 8.36626350
1.18380902 14.54377986 4.19601508
0.43510047 4.17188591 1.43371293
7.64879085 1.68331454 3.94937140
0.72030887 13.39768855 0.96066750
4.69564959 14.53827656 7.74408448
3.40536539 8.82407548 8.80941456
0.49405255 17.96761990 4.40693580
5.27468139 12.52530661 2.55391693
3.29031329 18.59279362 4.62861672
7.01362093 4.37563279 9.42882932
0.44316489 8.65268069 8.07747317
1.90899768 3.93445594 6.78947847
2.93404612 9.13564930 1.62012930
2.90120575 5.02148265 10.81333458
3.06605221 3.90452163 5.41069236
2.96990092 5.68255508 5.58633844
6.93273254 9.20838684 1.82929524
3.57840463 18.79683151 9.61945304
4.32674734 19.13630392 10.63683712
0.87872745 9.95097285 9.87832115
7.17848249 12.53022219 7.79785853
0.30770335 2.27746853 6.72254160
3.57682940 17.44190058 7.01353828
7.41150150 13.55777745 10.17582984
5.65929782 7.29851859 5.56393847
3.51347441 8.96380501 7.81422605
5.45191479 6.29647266 7.36084927
1.71706193 15.35279196 5.34300749
7.05764038 14.01399578 0.66903770
5.78027679 4.97301743 7.41239280
1.00059534 1.46766951 10.68118221
7.62937010 19.64936493 10.46931985
6.91685223 17.85320033 2.08825146
1.76235568 18.66911338 4.60490588
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 29735
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 29568
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 29692
k-point 4 : 0.5000 0.0000 0.5000 plane waves: 29632
maximum and minimum number of plane-waves per node : 29735 29568
maximum number of plane-waves: 29735
maximum index in each direction:
IXMAX= 12 IYMAX= 32 IZMAX= 17
IXMIN= -12 IYMIN= -32 IZMIN= -18
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 140 to avoid them
WARNING: aliasing errors must be expected set NGZ to 72 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 186670. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3165. kBytes
fftplans : 15017. kBytes
grid : 53760. kBytes
one-center: 215. kBytes
wavefun : 84513. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 65 NGZ = 35
(NGX = 80 NGY =192 NGZ =108)
gives a total of 56875 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 136.0000000 magnetization 0.1070000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1353
Maximum index for augmentation-charges 1052 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.151
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 4x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) : 0.1214902E+04 (-0.3771419E+04)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1060.62864586
-Hartree energ DENC = -1581.37425060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -296.70023580
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.01917878
eigenvalues EBANDS = -187.67047320
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1214.90196361 eV
energy without entropy = 1214.88278483 energy(sigma->0) = 1214.89557068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.6140332E+03 (-0.5897769E+03)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1060.62864586
-Hartree energ DENC = -1581.37425060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -296.70023580
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.01186262
eigenvalues EBANDS = -801.69634414
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 600.86877651 eV
energy without entropy = 600.85691390 energy(sigma->0) = 600.86482231
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2344
total energy-change (2. order) :-0.1315670E+03 (-0.1242643E+03)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1060.62864586
-Hartree energ DENC = -1581.37425060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -296.70023580
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.04041266
eigenvalues EBANDS = -933.29189819
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 469.30177250 eV
energy without entropy = 469.26135984 energy(sigma->0) = 469.28830162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.1875567E+02 (-0.1848905E+02)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1060.62864586
-Hartree energ DENC = -1581.37425060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -296.70023580
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.04887588
eigenvalues EBANDS = -952.05602890
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 450.54610502 eV
energy without entropy = 450.49722913 energy(sigma->0) = 450.52981306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.7022242E+00 (-0.6993422E+00)
number of electron 135.9999980 magnetization 0.0937670
augmentation part -8.6173237 magnetization 0.0762953
Broyden mixing:
rms(total) = 0.11858E+03 rms(broyden)= 0.11858E+03
rms(prec ) = 0.11864E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1060.62864586
-Hartree energ DENC = -1581.37425060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -296.70023580
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.04913959
eigenvalues EBANDS = -952.75851684
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 449.84388079 eV
energy without entropy = 449.79474120 energy(sigma->0) = 449.82750093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2400
total energy-change (2. order) : 0.1992940E+02 (-0.1352807E+03)
number of electron 135.9999990 magnetization 0.0672822
augmentation part -7.9731075 magnetization 0.2154127
Broyden mixing:
rms(total) = 0.38987E+02 rms(broyden)= 0.38987E+02
rms(prec ) = 0.39152E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7535
0.7535
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1060.62864586
-Hartree energ DENC = -1834.93557373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -286.23174942
PAW double counting = 1670433.08505176 -1669877.43636992
entropy T*S EENTRO = -0.02455895
eigenvalues EBANDS = -684.14266365
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 469.77327792 eV
energy without entropy = 469.79783687 energy(sigma->0) = 469.78146424
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) : 0.5566389E+02 (-0.1964940E+02)
number of electron 135.9999987 magnetization 0.0661803
augmentation part -8.0967420 magnetization 0.0876713
Broyden mixing:
rms(total) = 0.18444E+02 rms(broyden)= 0.18444E+02
rms(prec ) = 0.18691E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3855
0.7549 0.0162
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1060.62864586
-Hartree energ DENC = -1757.54211112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -287.08649560
PAW double counting = 932962.46263380 -932407.12063070
entropy T*S EENTRO = 0.01234081
eigenvalues EBANDS = -704.74771314
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 525.43716588 eV
energy without entropy = 525.42482507 energy(sigma->0) = 525.43305228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2280
total energy-change (2. order) :-0.1718005E+01 (-0.7639831E+01)
number of electron 135.9999987 magnetization 0.0678055
augmentation part -8.1702149 magnetization 0.1233578
Broyden mixing:
rms(total) = 0.34992E+02 rms(broyden)= 0.34992E+02
rms(prec ) = 0.35107E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3577
0.7259 0.2469 0.1003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1060.62864586
-Hartree energ DENC = -1756.68707757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -287.04106754
PAW double counting = 938223.70927337 -937668.41917859
entropy T*S EENTRO = -0.00071008
eigenvalues EBANDS = -707.30122077
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 523.71916064 eV
energy without entropy = 523.71987072 energy(sigma->0) = 523.71939733
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2392
total energy-change (2. order) : 0.9249279E+01 (-0.3083151E+01)
number of electron 135.9999985 magnetization 0.0668176
augmentation part -8.0915726 magnetization 0.0788370
Broyden mixing:
rms(total) = 0.38609E+02 rms(broyden)= 0.38609E+02
rms(prec ) = 0.38633E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3827
0.7138 0.3854 0.2157 0.2157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1060.62864586
-Hartree energ DENC = -1748.43961454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -287.22583746
PAW double counting = 859156.82801852 -858601.53885584
entropy T*S EENTRO = -0.02416046
eigenvalues EBANDS = -706.09025282
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 532.96843923 eV
energy without entropy = 532.99259970 energy(sigma->0) = 532.97649272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.5804359E-01 (-0.3906080E+00)
number of electron 135.9999985 magnetization 0.0819785
augmentation part -8.0763276 magnetization 0.0941701
Broyden mixing:
rms(total) = 0.39999E+02 rms(broyden)= 0.39999E+02
rms(prec ) = 0.40019E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4837
0.7288 0.5682 0.5682 0.2210 0.3321
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1060.62864586
-Hartree energ DENC = -1747.86560633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -287.27321091
PAW double counting = 872007.93679138 -871452.63724411
entropy T*S EENTRO = -0.04407513
eigenvalues EBANDS = -706.66540109
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 532.91039564 eV
energy without entropy = 532.95447077 energy(sigma->0) = 532.92508735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) :-0.1822667E+01 (-0.3921473E+01)
number of electron 135.9999982 magnetization 0.0895228
augmentation part -8.0252058 magnetization 0.2263779
Broyden mixing:
rms(total) = 0.44259E+02 rms(broyden)= 0.44259E+02
rms(prec ) = 0.44290E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6165
1.0415 1.0415 0.2341 0.6428 0.5065 0.2326
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1060.62864586
-Hartree energ DENC = -1736.20187291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -287.49136911
PAW double counting = 690039.24765209 -689483.78089782
entropy T*S EENTRO = -0.00123809
eigenvalues EBANDS = -720.14368720
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 531.08772880 eV
energy without entropy = 531.08896689 energy(sigma->0) = 531.08814149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.4894491E+01 (-0.2799141E+01)
number of electron 135.9999981 magnetization 0.0904492
augmentation part -7.9814560 magnetization 0.2962374
Broyden mixing:
rms(total) = 0.51876E+02 rms(broyden)= 0.51876E+02
rms(prec ) = 0.51904E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6811
1.2912 1.2912 0.2360 0.6333 0.5285 0.5285 0.2589
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1060.62864586
-Hartree energ DENC = -1726.92815460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -287.31618228
PAW double counting = 409041.40522816 -408485.93364903
entropy T*S EENTRO = 0.03572233
eigenvalues EBANDS = -734.52886894
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 526.19323748 eV
energy without entropy = 526.15751515 energy(sigma->0) = 526.18133003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) :-0.5616193E+01 (-0.4858047E+01)
number of electron 135.9999980 magnetization 0.0719029
augmentation part -8.0362192 magnetization 0.4942021
Broyden mixing:
rms(total) = 0.65641E+02 rms(broyden)= 0.65641E+02
rms(prec ) = 0.65680E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6526
1.3997 1.3997 0.2363 0.6678 0.5036 0.5036 0.3056 0.2045
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1060.62864586
-Hartree energ DENC = -1715.89119385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -286.41870079
PAW double counting = 240970.28300956 -240414.99883900
entropy T*S EENTRO = -0.00709023
eigenvalues EBANDS = -751.84928297
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 520.57704456 eV
energy without entropy = 520.58413479 energy(sigma->0) = 520.57940797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.5955795E+00 (-0.2619832E+01)
number of electron 135.9999980 magnetization 0.0728243
augmentation part -8.1250015 magnetization 0.7343876
Broyden mixing:
rms(total) = 0.79799E+02 rms(broyden)= 0.79799E+02
rms(prec ) = 0.79822E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5836
1.4022 1.4022 0.2363 0.6666 0.5062 0.5062 0.3100 0.2090 0.0136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1060.62864586
-Hartree energ DENC = -1719.29862458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -285.50234811
PAW double counting = 149552.55714585 -148997.55571529
entropy T*S EENTRO = 0.00512004
eigenvalues EBANDS = -749.68325466
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 519.98146509 eV
energy without entropy = 519.97634505 energy(sigma->0) = 519.97975841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.4882290E+00 (-0.3627838E+00)
number of electron 135.9999980 magnetization 0.0702838
augmentation part -8.1405307 magnetization 0.7414875
Broyden mixing:
rms(total) = 0.83810E+02 rms(broyden)= 0.83810E+02
rms(prec ) = 0.83834E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5544
1.4492 1.4492 0.2364 0.6390 0.5112 0.5112 0.3119 0.2137 0.1111 0.1111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1060.62864586
-Hartree energ DENC = -1719.38528879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -285.49880405
PAW double counting = 147582.20260408 -147027.19696685
entropy T*S EENTRO = 0.00066611
eigenvalues EBANDS = -750.08811622
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 519.49323611 eV
energy without entropy = 519.49257000 energy(sigma->0) = 519.49301408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2376
total energy-change (2. order) :-0.9759920E+00 (-0.4379845E-01)
number of electron 135.9999980 magnetization 0.0574618
augmentation part -8.1490475 magnetization 0.8798430
Broyden mixing:
rms(total) = 0.87057E+02 rms(broyden)= 0.87057E+02
rms(prec ) = 0.87081E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5280
1.4410 1.4410 0.6459 0.5148 0.5148 0.2365 0.3197 0.2192 0.1960 0.1960
0.0835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1060.62864586
-Hartree energ DENC = -1718.92727393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -285.29674842
PAW double counting = 128141.32802312 -127586.32595910
entropy T*S EENTRO = -0.00810057
eigenvalues EBANDS = -751.71183884
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 518.51724410 eV
energy without entropy = 518.52534467 energy(sigma->0) = 518.51994429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.4128136E+00 (-0.1170448E-01)
number of electron 135.9999980 magnetization 0.0667294
augmentation part -8.1469193 magnetization 0.9199968
Broyden mixing:
rms(total) = 0.87166E+02 rms(broyden)= 0.87166E+02
rms(prec ) = 0.87190E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4945
1.4390 1.4390 0.6469 0.5133 0.5133 0.2364 0.3181 0.2189 0.1927 0.1927
0.1045 0.1188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1060.62864586
-Hartree energ DENC = -1720.08416356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -285.21347426
PAW double counting = 127115.99327026 -126561.00289313
entropy T*S EENTRO = 0.00225068
eigenvalues EBANDS = -750.22407411
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 518.93005773 eV
energy without entropy = 518.92780704 energy(sigma->0) = 518.92930750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.5039527E+00 (-0.5277494E-02)
number of electron 135.9999980 magnetization 0.0612084
augmentation part -8.1457525 magnetization 0.7848291
Broyden mixing:
rms(total) = 0.85983E+02 rms(broyden)= 0.85983E+02
rms(prec ) = 0.86005E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5116
1.4488 1.4488 0.6599 0.5165 0.5165 0.2366 0.3616 0.3616 0.3175 0.2242
0.2124 0.2124 0.1336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1060.62864586
-Hartree energ DENC = -1720.54845175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -285.25356974
PAW double counting = 132078.57333582 -131523.58823082
entropy T*S EENTRO = 0.00430199
eigenvalues EBANDS = -749.21251689
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 519.43401044 eV
energy without entropy = 519.42970845 energy(sigma->0) = 519.43257644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) : 0.9460325E-02 (-0.1506479E-02)
number of electron 135.9999980 magnetization 0.0576575
augmentation part -8.1487563 magnetization 0.8159522
Broyden mixing:
rms(total) = 0.85742E+02 rms(broyden)= 0.85742E+02
rms(prec ) = 0.85764E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4777
1.4497 1.4497 0.6596 0.5172 0.5172 0.2365 0.3484 0.3484 0.3174 0.2247
0.2114 0.2114 0.1361 0.0602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1060.62864586
-Hartree energ DENC = -1720.64197123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -285.25802143
PAW double counting = 132869.32376670 -132314.34115707
entropy T*S EENTRO = 0.00305388
eigenvalues EBANDS = -749.10134191
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 519.44347077 eV
energy without entropy = 519.44041688 energy(sigma->0) = 519.44245281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.9887843E+00 (-0.1845199E-01)
number of electron 135.9999980 magnetization 0.1077888
augmentation part -8.1393768 magnetization 0.8012808
Broyden mixing:
rms(total) = 0.83313E+02 rms(broyden)= 0.83313E+02
rms(prec ) = 0.83335E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5416
1.4259 1.4259 0.6082 0.6082 0.2366 0.6850 0.4460 0.4460 0.5180 0.5180
0.3069 0.2579 0.2579 0.2342 0.1499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1060.62864586
-Hartree energ DENC = -1721.23288781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -285.37660941
PAW double counting = 146731.39984248 -146176.42865850
entropy T*S EENTRO = -0.00029523
eigenvalues EBANDS = -747.38827831
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 520.43225505 eV
energy without entropy = 520.43255028 energy(sigma->0) = 520.43235346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.1688606E+01 (-0.7677265E-01)
number of electron 135.9999980 magnetization 0.1224632
augmentation part -8.1227374 magnetization 0.3243224
Broyden mixing:
rms(total) = 0.78964E+02 rms(broyden)= 0.78964E+02
rms(prec ) = 0.78984E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5398
1.4344 1.4344 0.6890 0.6890 0.2366 0.6648 0.5059 0.5059 0.5077 0.5077
0.3287 0.2641 0.2641 0.2261 0.2261 0.1519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1060.62864586
-Hartree energ DENC = -1723.62269886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -285.53028034
PAW double counting = 177042.27190082 -176487.33920657
entropy T*S EENTRO = 0.00295336
eigenvalues EBANDS = -743.12094937
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 522.12086088 eV
energy without entropy = 522.11790752 energy(sigma->0) = 522.11987643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.6505865E+00 (-0.2333443E-01)
number of electron 135.9999980 magnetization 0.1167430
augmentation part -8.1284558 magnetization 0.2281543
Broyden mixing:
rms(total) = 0.80382E+02 rms(broyden)= 0.80382E+02
rms(prec ) = 0.80404E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5518
1.4227 1.4227 0.7869 0.7869 0.6879 0.5544 0.5544 0.3663 0.2366 0.4867
0.4867 0.2914 0.2914 0.3522 0.2507 0.2507 0.1510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1060.62864586
-Hartree energ DENC = -1722.73941125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -285.45455443
PAW double counting = 167826.28223299 -167271.35566920
entropy T*S EENTRO = 0.00316305
eigenvalues EBANDS = -744.72462861
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 521.47027440 eV
energy without entropy = 521.46711135 energy(sigma->0) = 521.46922005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.1331744E+00 (-0.3374616E-01)
number of electron 135.9999980 magnetization 0.1183905
augmentation part -8.1197326 magnetization 0.3989261
Broyden mixing:
rms(total) = 0.79446E+02 rms(broyden)= 0.79446E+02
rms(prec ) = 0.79470E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5359
1.4277 1.4277 0.7076 0.7076 0.6823 0.4121 0.4121 0.2366 0.5311 0.5311
0.4871 0.4871 0.3514 0.2942 0.2942 0.2526 0.2526 0.1509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1060.62864586
-Hartree energ DENC = -1722.59739244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -285.58537105
PAW double counting = 183774.68053157 -183219.76818015
entropy T*S EENTRO = -0.00934099
eigenvalues EBANDS = -744.57593996
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 521.60344880 eV
energy without entropy = 521.61278979 energy(sigma->0) = 521.60656247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.5892940E+00 (-0.1120762E-01)
number of electron 135.9999980 magnetization 0.1195565
augmentation part -8.1216282 magnetization 0.4842137
Broyden mixing:
rms(total) = 0.80777E+02 rms(broyden)= 0.80777E+02
rms(prec ) = 0.80802E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5393
1.4261 1.4261 0.6879 0.6879 0.6142 0.6142 0.2366 0.6880 0.5558 0.5558
0.4875 0.4875 0.3669 0.2979 0.2979 0.2533 0.2533 0.1504 0.1586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1060.62864586
-Hartree energ DENC = -1722.07762064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -285.55947064
PAW double counting = 173924.25534658 -173369.33266488
entropy T*S EENTRO = -0.01435685
eigenvalues EBANDS = -745.71622061
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 521.01415479 eV
energy without entropy = 521.02851164 energy(sigma->0) = 521.01894041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.6752684E+00 (-0.1990291E-01)
number of electron 135.9999980 magnetization 0.1173670
augmentation part -8.1267944 magnetization 0.5913022
Broyden mixing:
rms(total) = 0.83118E+02 rms(broyden)= 0.83118E+02
rms(prec ) = 0.83145E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5211
1.4287 1.4287 0.6918 0.6918 0.5902 0.5902 0.6858 0.5514 0.5514 0.2366
0.4884 0.4884 0.3674 0.3008 0.3008 0.2529 0.2529 0.1509 0.2008 0.1724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1060.62864586
-Hartree energ DENC = -1721.65347446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -285.45091228
PAW double counting = 162749.98111728 -162195.06281824
entropy T*S EENTRO = -0.02565448
eigenvalues EBANDS = -746.90851329
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 520.33888636 eV
energy without entropy = 520.36454084 energy(sigma->0) = 520.34743786
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.1521600E+00 (-0.4906051E-02)
number of electron 135.9999980 magnetization 0.1399823
augmentation part -8.1270370 magnetization 0.6645704
Broyden mixing:
rms(total) = 0.83639E+02 rms(broyden)= 0.83639E+02
rms(prec ) = 0.83666E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5335
1.4255 1.4255 0.7137 0.7137 0.7076 0.7076 0.6927 0.5745 0.5745 0.2366
0.3118 0.4871 0.4871 0.3023 0.3023 0.3530 0.2653 0.2653 0.2576 0.2485
0.1509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1060.62864586
-Hartree energ DENC = -1721.56301717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -285.42025125
PAW double counting = 162269.61742766 -161714.70433703
entropy T*S EENTRO = -0.03216734
eigenvalues EBANDS = -747.17007038
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 520.18672633 eV
energy without entropy = 520.21889366 energy(sigma->0) = 520.19744877
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) : 0.2360469E-01 (-0.2960530E-02)
number of electron 135.9999980 magnetization 0.1342543
augmentation part -8.1276878 magnetization 0.5047816
Broyden mixing:
rms(total) = 0.83814E+02 rms(broyden)= 0.83814E+02
rms(prec ) = 0.83841E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5375
1.4291 1.4291 0.7089 0.7089 0.6963 0.6963 0.6884 0.5844 0.5844 0.2366
0.4070 0.4070 0.4857 0.4857 0.3261 0.3261 0.3209 0.3209 0.3191 0.2690
0.2433 0.1509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1060.62864586
-Hartree energ DENC = -1721.77920855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -285.39558505
PAW double counting = 160670.19877516 -160115.28902776
entropy T*S EENTRO = -0.03709784
eigenvalues EBANDS = -746.94666677
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 520.21033102 eV
energy without entropy = 520.24742886 energy(sigma->0) = 520.22269696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.7723970E+00 (-0.1507899E-01)
number of electron 135.9999980 magnetization 0.1340704
augmentation part -8.1307636 magnetization 0.6311754
Broyden mixing:
rms(total) = 0.85637E+02 rms(broyden)= 0.85637E+02
rms(prec ) = 0.85666E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5168
1.4308 1.4308 0.7056 0.7056 0.6684 0.6684 0.6849 0.5776 0.5776 0.2366
0.3996 0.3996 0.4861 0.4861 0.3240 0.3240 0.3279 0.3279 0.3147 0.2704
0.2431 0.1509 0.1459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1060.62864586
-Hartree energ DENC = -1721.10192586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -285.31330807
PAW double counting = 151132.39185375 -150577.47898038
entropy T*S EENTRO = -0.04403064
eigenvalues EBANDS = -748.47481658
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 519.43793406 eV
energy without entropy = 519.48196470 energy(sigma->0) = 519.45261094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) : 0.1726486E+00 (-0.1657173E-02)
number of electron 135.9999980 magnetization 0.1105690
augmentation part -8.1272130 magnetization 0.5952178
Broyden mixing:
rms(total) = 0.85400E+02 rms(broyden)= 0.85400E+02
rms(prec ) = 0.85429E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5824
1.4006 1.4006 0.9442 0.9442 0.7339 0.7339 0.8020 0.8020 0.4308 0.2366
0.7063 0.5867 0.5867 0.4800 0.4800 0.3985 0.3985 0.3206 0.3206 0.3298
0.2416 0.2740 0.2740 0.1509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1060.62864586
-Hartree energ DENC = -1721.33824192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -285.32416379
PAW double counting = 153713.24175983 -153158.33226952
entropy T*S EENTRO = -0.04309618
eigenvalues EBANDS = -748.05254764
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 519.61058263 eV
energy without entropy = 519.65367881 energy(sigma->0) = 519.62494802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.4717078E+00 (-0.5559127E-01)
number of electron 135.9999980 magnetization 0.1175995
augmentation part -8.1191053 magnetization 0.4472784
Broyden mixing:
rms(total) = 0.85078E+02 rms(broyden)= 0.85078E+02
rms(prec ) = 0.85107E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5696
1.3772 1.3772 0.9697 0.9697 0.7676 0.7676 0.6869 0.6869 0.7229 0.2366
0.4226 0.4226 0.5765 0.5765 0.4862 0.4862 0.4005 0.4005 0.3197 0.3197
0.3235 0.2418 0.2757 0.2757 0.1509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1060.62864586
-Hartree energ DENC = -1723.19591034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -285.24743868
PAW double counting = 161538.19416345 -160983.32094987
entropy T*S EENTRO = -0.03619617
eigenvalues EBANDS = -745.77051975
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 520.08229046 eV
energy without entropy = 520.11848663 energy(sigma->0) = 520.09435585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.1244839E+00 (-0.4338892E-02)
number of electron 135.9999980 magnetization 0.1313987
augmentation part -8.1223487 magnetization 0.4374823
Broyden mixing:
rms(total) = 0.85284E+02 rms(broyden)= 0.85284E+02
rms(prec ) = 0.85312E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5631
1.3674 1.3674 1.0167 1.0167 0.7752 0.7752 0.7113 0.7113 0.7408 0.4584
0.4584 0.2366 0.6003 0.6003 0.4890 0.4890 0.3800 0.3800 0.3203 0.3203
0.3482 0.2416 0.2735 0.2735 0.1509 0.1385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1060.62864586
-Hartree energ DENC = -1723.09072146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -285.23149893
PAW double counting = 159235.32577165 -158680.45119771
entropy T*S EENTRO = -0.03834718
eigenvalues EBANDS = -746.01534163
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 519.95780657 eV
energy without entropy = 519.99615375 energy(sigma->0) = 519.97058896
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.4900860E+00 (-0.9589359E-02)
number of electron 135.9999981 magnetization 0.1316129
augmentation part -8.1260202 magnetization 0.4669233
Broyden mixing:
rms(total) = 0.86655E+02 rms(broyden)= 0.86655E+02
rms(prec ) = 0.86684E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5475
1.3641 1.3641 1.0243 1.0243 0.7796 0.7796 0.7091 0.7091 0.7435 0.4732
0.4732 0.2366 0.6025 0.6025 0.4891 0.4891 0.3812 0.3812 0.3204 0.3204
0.3419 0.2736 0.2736 0.2417 0.1509 0.1172 0.1172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1060.62864586
-Hartree energ DENC = -1722.99146676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -285.14750854
PAW double counting = 151575.45347862 -151020.59000077
entropy T*S EENTRO = -0.04192614
eigenvalues EBANDS = -746.67399766
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 519.46772058 eV
energy without entropy = 519.50964672 energy(sigma->0) = 519.48169596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) :-0.4284284E-02 (-0.1035415E-02)
number of electron 135.9999981 magnetization 0.1555959
augmentation part -8.1250943 magnetization 0.4962325
Broyden mixing:
rms(total) = 0.86700E+02 rms(broyden)= 0.86700E+02
rms(prec ) = 0.86729E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5772
1.3952 1.3952 0.9732 0.9732 0.7662 0.7662 0.8555 0.8555 0.6605 0.6605
0.7195 0.4486 0.2366 0.5576 0.5576 0.5007 0.5007 0.4113 0.4113 0.3239
0.3239 0.3176 0.3176 0.2419 0.2835 0.2785 0.2785 0.1509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1060.62864586
-Hartree energ DENC = -1723.01093944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -285.14283528
PAW double counting = 151394.94664246 -150840.08432655
entropy T*S EENTRO = -0.04216005
eigenvalues EBANDS = -746.66208668
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 519.46343629 eV
energy without entropy = 519.50559634 energy(sigma->0) = 519.47748964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.8227272E+00 (-0.1766305E-01)
number of electron 135.9999980 magnetization 0.1472580
augmentation part -8.1249628 magnetization 0.1357603
Broyden mixing:
rms(total) = 0.87486E+02 rms(broyden)= 0.87486E+02
rms(prec ) = 0.87518E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5830
1.3733 1.3733 1.0064 1.0064 0.9299 0.9299 0.8238 0.8238 0.8020 0.7143
0.7639 0.4604 0.2366 0.5636 0.5636 0.5054 0.5054 0.4195 0.4195 0.3181
0.3181 0.3157 0.3157 0.1509 0.2754 0.2754 0.2413 0.2547 0.2212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1060.62864586
-Hartree energ DENC = -1722.27562412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -285.10795547
PAW double counting = 148884.40260842 -148329.53830468
entropy T*S EENTRO = -0.03974523
eigenvalues EBANDS = -748.25941166
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 518.64070910 eV
energy without entropy = 518.68045433 energy(sigma->0) = 518.65395751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) : 0.7465562E+00 (-0.7636083E-01)
number of electron 135.9999981 magnetization 0.1510712
augmentation part -8.1234148 magnetization 0.1329105
Broyden mixing:
rms(total) = 0.85056E+02 rms(broyden)= 0.85056E+02
rms(prec ) = 0.85088E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5902
1.3860 1.3860 1.1035 1.1035 0.9585 0.9585 0.8700 0.8700 0.8404 0.6861
0.7409 0.4637 0.2366 0.5937 0.5937 0.4953 0.4953 0.4252 0.4252 0.3365
0.3365 0.3173 0.3173 0.2419 0.2882 0.2810 0.2810 0.1509 0.2620 0.2620
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1060.62864586
-Hartree energ DENC = -1722.61585037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -285.11101046
PAW double counting = 172280.19169934 -171725.34273285
entropy T*S EENTRO = -0.02084195
eigenvalues EBANDS = -747.17314020
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 519.38726533 eV
energy without entropy = 519.40810729 energy(sigma->0) = 519.39421265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) :-0.7356861E-01 (-0.3438212E-01)
number of electron 135.9999981 magnetization 0.1507048
augmentation part -8.1273336 magnetization 0.1195194
Broyden mixing:
rms(total) = 0.84983E+02 rms(broyden)= 0.84983E+02
rms(prec ) = 0.85015E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5743
1.3852 1.3852 1.1061 1.1061 0.9569 0.9569 0.8781 0.8781 0.8475 0.6827
0.4642 0.7417 0.2366 0.5937 0.5937 0.4947 0.4947 0.4265 0.4265 0.3425
0.3425 0.3173 0.3173 0.2419 0.2854 0.2803 0.2803 0.1509 0.2539 0.2539
0.0811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1060.62864586
-Hartree energ DENC = -1722.46472762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -285.01996178
PAW double counting = 172755.37766487 -172200.53690871
entropy T*S EENTRO = -0.01870659
eigenvalues EBANDS = -747.48280527
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 519.31369673 eV
energy without entropy = 519.33240332 energy(sigma->0) = 519.31993226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.7526420E-02 (-0.2399173E-02)
number of electron 135.9999981 magnetization 0.1633577
augmentation part -8.1263983 magnetization 0.1288318
Broyden mixing:
rms(total) = 0.85073E+02 rms(broyden)= 0.85073E+02
rms(prec ) = 0.85105E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5649
1.4013 1.4013 1.1102 1.1102 0.8333 0.8952 0.8952 0.9581 0.9581 0.6845
0.4641 0.7301 0.2366 0.6001 0.6001 0.4920 0.4920 0.4205 0.4205 0.3233
0.3233 0.3167 0.3167 0.2888 0.2813 0.2813 0.2419 0.1509 0.2597 0.2597
0.1651 0.1651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1060.62864586
-Hartree energ DENC = -1722.45851458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -285.02107152
PAW double counting = 172788.10756031 -172233.26657767
entropy T*S EENTRO = -0.01874129
eigenvalues EBANDS = -747.49562677
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 519.30617031 eV
energy without entropy = 519.32491160 energy(sigma->0) = 519.31241740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.3275660E+00 (-0.1706078E-02)
number of electron 135.9999981 magnetization 0.2418587
augmentation part -8.1247794 magnetization 0.1382494
Broyden mixing:
rms(total) = 0.84371E+02 rms(broyden)= 0.84371E+02
rms(prec ) = 0.84402E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5645
1.1486 1.1486 1.4101 1.4101 0.8379 0.8745 0.8745 0.9739 0.9739 0.6866
0.4637 0.7243 0.2366 0.6061 0.6061 0.4908 0.4908 0.1807 0.3251 0.3251
0.4162 0.4162 0.3149 0.3149 0.3156 0.3156 0.2942 0.2819 0.2819 0.2419
0.1509 0.2479 0.2479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1060.62864586
-Hartree energ DENC = -1722.73955023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -285.04889084
PAW double counting = 177807.91207557 -177253.07360429
entropy T*S EENTRO = -0.01944118
eigenvalues EBANDS = -746.85599456
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 519.63373630 eV
energy without entropy = 519.65317748 energy(sigma->0) = 519.64021670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 1592
total energy-change (2. order) : 0.9065248E+00 (-0.7045039E-01)
number of electron 135.9999981 magnetization 0.0251372
augmentation part -8.1216430 magnetization -0.4337247
Broyden mixing:
rms(total) = 0.82060E+02 rms(broyden)= 0.82060E+02
rms(prec ) = 0.82090E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5758
1.2851 1.2851 1.3196 1.3196 0.9970 0.9970 0.8101 0.8101 0.7534 0.7144
0.8069 0.2366 0.4724 0.4217 0.4217 0.6122 0.6122 0.4902 0.4902 0.4188
0.4188 0.4197 0.4197 0.3179 0.3179 0.3181 0.3181 0.3087 0.2822 0.2822
0.2419 0.1509 0.2540 0.2540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1060.62864586
-Hartree energ DENC = -1723.35857755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -285.00681258
PAW double counting = 197926.44029671 -197371.61555260
entropy T*S EENTRO = -0.01766454
eigenvalues EBANDS = -745.36057014
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 520.54026114 eV
energy without entropy = 520.55792568 energy(sigma->0) = 520.54614932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) :-0.3124827E+00 (-0.1954765E+00)
number of electron 135.9999981 magnetization -0.0950011
augmentation part -8.1217069 magnetization 0.0970485
Broyden mixing:
rms(total) = 0.83594E+02 rms(broyden)= 0.83594E+02
rms(prec ) = 0.83623E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5830
1.4744 1.4744 1.3388 1.3388 1.0062 1.0062 0.7913 0.7913 0.7285 0.7285
0.6116 0.7827 0.4581 0.2366 0.6123 0.6123 0.3469 0.4521 0.4521 0.4893
0.4893 0.4080 0.4080 0.3628 0.3628 0.3165 0.3165 0.2594 0.2594 0.1509
0.3085 0.2817 0.2817 0.2419 0.2265
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1060.62864586
-Hartree energ DENC = -1723.89315568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -285.03129287
PAW double counting = 184137.29865593 -183582.47985200
entropy T*S EENTRO = -0.01564636
eigenvalues EBANDS = -745.11007243
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 520.22777842 eV
energy without entropy = 520.24342479 energy(sigma->0) = 520.23299388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.2475479E+00 (-0.6098822E-01)
number of electron 135.9999980 magnetization -0.3115535
augmentation part -8.1261531 magnetization 0.0294140
Broyden mixing:
rms(total) = 0.83053E+02 rms(broyden)= 0.83053E+02
rms(prec ) = 0.83082E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6054
1.7957 1.7957 1.3112 1.3112 1.0248 1.0248 0.7862 0.7862 0.7430 0.7430
0.6620 0.8251 0.4599 0.2366 0.6112 0.6112 0.5186 0.5186 0.3313 0.4873
0.4873 0.4223 0.4223 0.4222 0.4222 0.3171 0.3171 0.1509 0.2419 0.3068
0.3068 0.2832 0.2832 0.3030 0.2614 0.2614
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1060.62864586
-Hartree energ DENC = -1723.79040584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.99389488
PAW double counting = 190136.29293317 -189581.47486457
entropy T*S EENTRO = -0.01718338
eigenvalues EBANDS = -745.00039996
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 520.47532637 eV
energy without entropy = 520.49250975 energy(sigma->0) = 520.48105417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) : 0.3354594E+01 (-0.1441965E+01)
number of electron 135.9999981 magnetization -0.3065470
augmentation part -8.1263636 magnetization 0.0443276
Broyden mixing:
rms(total) = 0.81402E+02 rms(broyden)= 0.81402E+02
rms(prec ) = 0.81429E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6236
2.1096 2.1096 1.5487 1.0388 1.0388 0.7894 0.7894 0.7468 0.7468 0.6703
0.9497 0.9497 0.4599 0.5995 0.5995 0.2366 0.6165 0.6165 0.3302 0.4884
0.4884 0.4654 0.4654 0.4251 0.4251 0.2607 0.2607 0.3171 0.3171 0.1509
0.3455 0.3455 0.2420 0.2941 0.2822 0.2822 0.2703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1060.62864586
-Hartree energ DENC = -1724.62400528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -283.68810723
PAW double counting = 206858.33342994 -206303.56063996
entropy T*S EENTRO = -0.01768025
eigenvalues EBANDS = -742.07221913
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 523.82991993 eV
energy without entropy = 523.84760019 energy(sigma->0) = 523.83581335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.1878445E+00 (-0.8734787E-01)
number of electron 135.9999981 magnetization -0.2757280
augmentation part -8.1277246 magnetization 0.0138487
Broyden mixing:
rms(total) = 0.81153E+02 rms(broyden)= 0.81153E+02
rms(prec ) = 0.81180E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6153
2.1696 2.1696 1.6207 1.0350 1.0350 0.7888 0.7888 0.7474 0.7474 0.6707
0.9255 0.9255 0.4599 0.6334 0.6334 0.2366 0.6254 0.6254 0.3301 0.4910
0.4910 0.4733 0.4733 0.4109 0.4109 0.3769 0.3769 0.3170 0.3170 0.1509
0.2420 0.2829 0.2829 0.2933 0.2814 0.2607 0.2607 0.0197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1060.62864586
-Hartree energ DENC = -1724.61107558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -283.75564253
PAW double counting = 206797.22395985 -206242.44985930
entropy T*S EENTRO = -0.01896300
eigenvalues EBANDS = -742.20548579
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 523.64207548 eV
energy without entropy = 523.66103848 energy(sigma->0) = 523.64839648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.4264695E-01 (-0.1235304E-01)
number of electron 135.9999981 magnetization -0.2709809
augmentation part -8.1256347 magnetization -0.0618473
Broyden mixing:
rms(total) = 0.80882E+02 rms(broyden)= 0.80882E+02
rms(prec ) = 0.80909E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6082
2.1764 2.1764 1.6138 1.0125 1.0125 0.7495 0.7495 0.7853 0.7853 0.6692
0.9332 0.9332 0.4600 0.6776 0.6776 0.2366 0.6258 0.6258 0.3298 0.4935
0.4935 0.4598 0.4598 0.1079 0.4272 0.4272 0.2603 0.2603 0.3169 0.3169
0.3355 0.3355 0.1509 0.2420 0.2925 0.2828 0.2828 0.2722 0.2722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1060.62864586
-Hartree energ DENC = -1725.00316805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -283.81059412
PAW double counting = 209395.55367333 -208840.79754891
entropy T*S EENTRO = -0.01678495
eigenvalues EBANDS = -741.78529060
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 523.59942853 eV
energy without entropy = 523.61621348 energy(sigma->0) = 523.60502351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.1998822E+00 (-0.4849647E-02)
number of electron 135.9999981 magnetization -0.2544601
augmentation part -8.1255144 magnetization -0.0856289
Broyden mixing:
rms(total) = 0.80968E+02 rms(broyden)= 0.80968E+02
rms(prec ) = 0.80995E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6205
2.1876 2.1876 1.5707 0.7643 0.7643 0.6644 0.8876 0.8876 0.9139 0.9139
0.7284 0.7284 0.9576 0.9576 0.4608 0.2366 0.5973 0.5973 0.5265 0.5265
0.3272 0.4960 0.4960 0.4558 0.4558 0.4247 0.4247 0.4336 0.3170 0.3170
0.3711 0.1509 0.2420 0.2836 0.2836 0.2897 0.3026 0.2609 0.2609 0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1060.62864586
-Hartree energ DENC = -1725.09737249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -283.65662887
PAW double counting = 208296.07388762 -207741.32247529
entropy T*S EENTRO = -0.01687406
eigenvalues EBANDS = -741.64036801
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 523.79931072 eV
energy without entropy = 523.81618479 energy(sigma->0) = 523.80493541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) : 0.1828979E+01 (-0.3726890E+00)
number of electron 135.9999981 magnetization -0.3616193
augmentation part -8.1147891 magnetization 0.1338214
Broyden mixing:
rms(total) = 0.81165E+02 rms(broyden)= 0.81165E+02
rms(prec ) = 0.81190E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6249
2.3076 2.3076 1.6541 0.9981 0.9981 0.7679 0.7679 0.8462 0.8462 0.6639
0.9316 0.9316 0.6911 0.6911 0.4609 0.6064 0.6064 0.2366 0.5893 0.5893
0.3267 0.4848 0.4848 0.4792 0.4792 0.4140 0.4140 0.4203 0.4203 0.3170
0.3170 0.1509 0.2420 0.3246 0.2844 0.2844 0.2977 0.2977 0.2608 0.2608
0.1703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1060.62864586
-Hartree energ DENC = -1725.98032337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -283.18020155
PAW double counting = 206895.29329505 -206340.52367344
entropy T*S EENTRO = -0.01551214
eigenvalues EBANDS = -739.42443623
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 525.62829017 eV
energy without entropy = 525.64380230 energy(sigma->0) = 525.63346088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 1528
total energy-change (2. order) : 0.5661045E+01 (-0.2867569E+01)
number of electron 135.9999981 magnetization -0.7028423
augmentation part -8.1210359 magnetization -0.0529803
Broyden mixing:
rms(total) = 0.79108E+02 rms(broyden)= 0.79108E+02
rms(prec ) = 0.79130E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6349
2.3509 2.3509 1.7027 1.1229 1.1229 0.7720 0.7720 0.8695 0.8695 0.6630
0.7104 0.7104 0.9484 0.9484 0.4611 0.2366 0.6443 0.6443 0.3263 0.5416
0.5416 0.5108 0.5108 0.1721 0.4854 0.4854 0.4296 0.4296 0.4362 0.4362
0.3170 0.3170 0.3764 0.3764 0.1509 0.2420 0.2839 0.2839 0.2920 0.3013
0.2608 0.2608
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1060.62864586
-Hartree energ DENC = -1726.56513337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -280.53055479
PAW double counting = 231781.16160546 -231226.37926072
entropy T*S EENTRO = -0.02334646
eigenvalues EBANDS = -735.83311672
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 531.28933523 eV
energy without entropy = 531.31268169 energy(sigma->0) = 531.29711738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) : 0.3814383E+01 (-0.5607541E+00)
number of electron 135.9999982 magnetization -0.7219028
augmentation part -8.1378043 magnetization 0.4862104
Broyden mixing:
rms(total) = 0.78211E+02 rms(broyden)= 0.78211E+02
rms(prec ) = 0.78234E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6283
2.3355 2.3355 1.7484 1.1434 1.1434 0.7738 0.7738 0.8655 0.8655 0.6626
0.7623 0.7623 0.9418 0.9418 0.4612 0.6511 0.6511 0.2366 0.3262 0.5465
0.5465 0.5049 0.5049 0.1724 0.4842 0.4842 0.4324 0.4324 0.4325 0.4325
0.3170 0.3170 0.3717 0.3717 0.1509 0.2420 0.2837 0.2837 0.2900 0.3018
0.2608 0.2608 0.2127
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1060.62864586
-Hartree energ DENC = -1728.50294438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -277.88469335
PAW double counting = 259764.79223213 -259210.02712392
entropy T*S EENTRO = -0.03430367
eigenvalues EBANDS = -732.69859050
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 535.10371815 eV
energy without entropy = 535.13802182 energy(sigma->0) = 535.11515271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) :-0.4427378E+00 (-0.7759785E-01)
number of electron 135.9999982 magnetization -0.7338100
augmentation part -8.1462919 magnetization 0.6518530
Broyden mixing:
rms(total) = 0.77872E+02 rms(broyden)= 0.77872E+02
rms(prec ) = 0.77895E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6153
2.3319 2.3319 1.7520 1.1446 1.1446 0.7737 0.7737 0.8679 0.8679 0.6626
0.7593 0.7593 0.9406 0.9406 0.4612 0.6513 0.6513 0.2366 0.3262 0.5480
0.5480 0.5053 0.5053 0.1724 0.4844 0.4844 0.4328 0.4328 0.4308 0.4308
0.3170 0.3170 0.2608 0.2608 0.3726 0.3726 0.1509 0.3013 0.2837 0.2837
0.2895 0.2420 0.0352 0.2358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1060.62864586
-Hartree energ DENC = -1728.57387998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -278.11559167
PAW double counting = 263083.97320492 -262529.20895012
entropy T*S EENTRO = -0.02512466
eigenvalues EBANDS = -732.84782002
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 534.66098032 eV
energy without entropy = 534.68610497 energy(sigma->0) = 534.66935520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.8244381E+00 (-0.1104578E+00)
number of electron 135.9999982 magnetization 0.6943489
augmentation part -8.1341819 magnetization 2.1323064
Broyden mixing:
rms(total) = 0.74677E+02 rms(broyden)= 0.74677E+02
rms(prec ) = 0.74698E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6300
2.0531 1.8039 1.8039 1.2133 1.2133 0.8073 0.8073 1.0561 1.0561 0.6613
0.8285 0.8285 0.8514 0.7235 0.7235 0.3351 0.3351 0.2539 0.1018 0.4159
0.4159 0.4707 0.4707 0.4588 0.4588 0.5101 0.5101 0.3044 0.3044 0.4377
0.4377 0.1816 0.1816 0.4290 0.3625 0.2326 0.2713 0.2713 0.3159 0.3017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1060.62864586
-Hartree energ DENC = -1730.69381295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -278.62308742
PAW double counting = 297953.85364108 -297399.11666167
entropy T*S EENTRO = -0.02276185
eigenvalues EBANDS = -729.37104061
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 535.48541842 eV
energy without entropy = 535.50818027 energy(sigma->0) = 535.49300570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.1175250E+03 (-0.7572270E+02)
number of electron 135.9999985 magnetization 1.7091732
augmentation part -7.8304871 magnetization 2.0462127
Broyden mixing:
rms(total) = 0.25296E+02 rms(broyden)= 0.25296E+02
rms(prec ) = 0.25428E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6247
1.7787 1.7787 2.0532 1.1897 1.1897 0.8072 0.8072 1.1020 1.1020 0.6636
0.8660 0.8660 0.8811 0.3723 0.3723 0.2545 0.6183 0.6183 0.1219 0.5011
0.5011 0.5738 0.5738 0.4809 0.4809 0.3419 0.3419 0.4770 0.1534 0.1534
0.3126 0.3126 0.3816 0.3816 0.4119 0.3245 0.3245 0.3213 0.2653 0.2653
0.2911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1060.62864586
-Hartree energ DENC = -1816.96491114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -175.30918138
PAW double counting = 2814402.10466567 -2813851.14782316
entropy T*S EENTRO = 0.00952518
eigenvalues EBANDS = -625.14099742
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 653.01041960 eV
energy without entropy = 653.00089441 energy(sigma->0) = 653.00724453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) : 0.4412345E+02 (-0.1706499E+02)
number of electron 135.9999987 magnetization 2.4424257
augmentation part -7.9521896 magnetization 1.5603497
Broyden mixing:
rms(total) = 0.54650E+02 rms(broyden)= 0.54650E+02
rms(prec ) = 0.54699E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6208
1.8147 1.8147 2.0518 1.2121 1.2121 0.8117 0.8117 1.1146 1.1146 0.6635
0.8180 0.8180 0.3797 0.3797 0.7891 0.2552 0.6090 0.6090 0.1308 0.6200
0.6200 0.4852 0.4852 0.5348 0.5348 0.2993 0.2993 0.4229 0.4229 0.2935
0.2935 0.1534 0.1534 0.4633 0.3996 0.3996 0.3287 0.3287 0.3456 0.2314
0.2750 0.2750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1060.62864586
-Hartree energ DENC = -1833.58635860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -132.86513301
PAW double counting = 4576542.21955705 -4575987.91728936
entropy T*S EENTRO = 0.00314408
eigenvalues EBANDS = -610.17918855
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 697.13387344 eV
energy without entropy = 697.13072936 energy(sigma->0) = 697.13282542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.3415812E+00 (-0.3086756E+01)
number of electron 135.9999986 magnetization 2.8788485
augmentation part -8.0975070 magnetization 1.4708149
Broyden mixing:
rms(total) = 0.57032E+02 rms(broyden)= 0.57032E+02
rms(prec ) = 0.57066E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6151
1.8061 1.8061 2.0430 1.2436 1.2436 1.1335 1.1335 0.7955 0.7955 0.6694
0.8193 0.8193 0.8451 0.3782 0.3782 0.2584 0.5860 0.5860 0.1259 0.4878
0.4878 0.5955 0.5955 0.5428 0.5428 0.3361 0.3361 0.3171 0.3171 0.4187
0.4187 0.1529 0.1529 0.4638 0.4047 0.4047 0.2401 0.2401 0.3651 0.2763
0.2763 0.3048 0.3048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1060.62864586
-Hartree energ DENC = -1834.26826116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -130.93502967
PAW double counting = 4612531.79808572 -4611981.36080489
entropy T*S EENTRO = -0.01905796
eigenvalues EBANDS = -607.88178162
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 696.79229224 eV
energy without entropy = 696.81135021 energy(sigma->0) = 696.79864490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) : 0.2149240E+02 (-0.5069507E+02)
number of electron 135.9999988 magnetization 2.7513699
augmentation part -8.0039966 magnetization 3.3971211
Broyden mixing:
rms(total) = 0.57696E+02 rms(broyden)= 0.57696E+02
rms(prec ) = 0.57731E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6144
1.8212 1.8212 2.0466 1.2444 1.2444 1.1332 1.1332 0.7766 0.7766 0.6732
0.8105 0.8105 0.8721 0.5812 0.5812 0.2599 0.3584 0.3584 0.1181 0.5492
0.5492 0.5888 0.5888 0.4430 0.4430 0.5311 0.5311 0.3082 0.3082 0.4232
0.4232 0.1593 0.1593 0.2690 0.2690 0.4582 0.3969 0.3969 0.3501 0.3286
0.3286 0.2781 0.2781 0.2526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1060.62864586
-Hartree energ DENC = -1832.52146503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -125.37594898
PAW double counting = 4455793.81897071 -4455233.09430073
entropy T*S EENTRO = 0.01765784
eigenvalues EBANDS = -604.01936149
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 718.28469416 eV
energy without entropy = 718.26703631 energy(sigma->0) = 718.27880821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) : 0.1878895E+01 (-0.1295595E+01)
number of electron 135.9999988 magnetization 2.6031231
augmentation part -8.0306827 magnetization 3.8609263
Broyden mixing:
rms(total) = 0.55981E+02 rms(broyden)= 0.55981E+02
rms(prec ) = 0.56014E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5916
1.8167 1.4308 1.4308 1.5457 1.0034 0.8646 1.0110 1.0110 0.5723 0.6675
0.6675 0.7318 0.7318 0.3713 0.3713 0.5623 0.5623 0.2594 0.6852 0.6692
0.6692 0.0824 0.5214 0.5214 0.4559 0.4559 0.2743 0.2743 0.3436 0.3436
0.1099 0.2830 0.2830 0.3670 0.3670 0.2997 0.2997 0.3270 0.2108 0.2108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1060.62864586
-Hartree energ DENC = -1825.77325281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -130.47886643
PAW double counting = 4197182.79405840 -4196617.82578394
entropy T*S EENTRO = 0.03664599
eigenvalues EBANDS = -608.04835342
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 720.16358961 eV
energy without entropy = 720.12694362 energy(sigma->0) = 720.15137428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) : 0.2719925E+02 (-0.4642118E+02)
number of electron 135.9999996 magnetization 2.6025311
augmentation part -8.4121543 magnetization 0.0661422
Broyden mixing:
rms(total) = 0.81520E+02 rms(broyden)= 0.81520E+02
rms(prec ) = 0.81548E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5772
1.8167 1.4310 1.4310 1.5459 1.0034 0.8647 1.0102 1.0102 0.5722 0.6671
0.6671 0.7323 0.7323 0.3716 0.3716 0.5629 0.5629 0.2593 0.6851 0.6692
0.6692 0.0824 0.5217 0.5217 0.4559 0.4559 0.2742 0.2742 0.0003 0.3436
0.3436 0.1100 0.2830 0.2830 0.3668 0.3668 0.3272 0.2999 0.2999 0.2105
0.2105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1060.62864586
-Hartree energ DENC = -1798.62519873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -36.69870055
PAW double counting = 2970498.43892163 -2969958.76449169
entropy T*S EENTRO = 0.00595168
eigenvalues EBANDS = -676.45278493
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 747.36283925 eV
energy without entropy = 747.35688756 energy(sigma->0) = 747.36085535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) : 0.1375617E+02 (-0.1369611E+02)
number of electron 135.9999994 magnetization 2.5678318
augmentation part -8.5815668 magnetization -1.4118504
Broyden mixing:
rms(total) = 0.71338E+02 rms(broyden)= 0.71338E+02
rms(prec ) = 0.71368E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5637
1.8187 1.4330 1.4330 1.5430 0.9988 0.8659 1.0137 1.0137 0.5689 0.6635
0.6635 0.7249 0.7249 0.3711 0.3711 0.5707 0.5707 0.2593 0.6850 0.6692
0.6692 0.0824 0.5218 0.5218 0.4564 0.4564 0.2740 0.2740 0.0064 0.0034
0.3437 0.3437 0.1100 0.2830 0.2830 0.3668 0.3668 0.3270 0.2999 0.2999
0.2105 0.2105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1060.62864586
-Hartree energ DENC = -1798.62501470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -35.69002484
PAW double counting = 2972360.90463126 -2971821.00718941
entropy T*S EENTRO = -0.01801659
eigenvalues EBANDS = -663.90451635
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 761.11901120 eV
energy without entropy = 761.13702779 energy(sigma->0) = 761.12501673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 2256
total energy-change (2. order) :-0.1056310E+03 (-0.5909961E+02)
number of electron 136.0000003 magnetization 2.5677159
augmentation part -8.9995373 magnetization -1.4857669
Broyden mixing:
rms(total) = 0.64014E+02 rms(broyden)= 0.64014E+02
rms(prec ) = 0.64055E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5505
1.8186 1.4322 1.4322 1.5428 0.9980 0.8666 1.0147 1.0147 0.5700 0.6626
0.6626 0.7242 0.7242 0.5702 0.5702 0.3714 0.3714 0.6853 0.6698 0.6698
0.2584 0.5214 0.5214 0.4558 0.4558 0.0824 0.2736 0.2736 0.3444 0.3444
0.2829 0.2829 0.3671 0.3671 0.3267 0.3005 0.3005 0.2106 0.2106 0.1103
0.0067 0.0034 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1060.62864586
-Hartree energ DENC = -1798.67610705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -36.58587620
PAW double counting = 2977751.11359341 -2977219.93598220
entropy T*S EENTRO = -0.00943612
eigenvalues EBANDS = -759.87734464
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 655.48798904 eV
energy without entropy = 655.49742515 energy(sigma->0) = 655.49113441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.4971063E+01 (-0.7889677E+01)
number of electron 136.0000004 magnetization 2.5615293
augmentation part -9.0895835 magnetization -2.5291241
Broyden mixing:
rms(total) = 0.76484E+02 rms(broyden)= 0.76484E+02
rms(prec ) = 0.76519E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5381
1.8186 1.4322 1.4322 1.5420 0.9981 0.8665 1.0148 1.0148 0.5699 0.6616
0.6616 0.7245 0.7245 0.5713 0.5713 0.3716 0.3716 0.6854 0.6700 0.6700
0.2586 0.5213 0.5213 0.4558 0.4558 0.0825 0.2733 0.2733 0.3444 0.3444
0.2830 0.2830 0.3668 0.3668 0.3271 0.3006 0.3006 0.2101 0.2101 0.1101
0.0073 0.0034 0.0018 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1060.62864586
-Hartree energ DENC = -1798.67307136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -36.76055317
PAW double counting = 2977712.13197521 -2977180.69740961
entropy T*S EENTRO = -0.00136554
eigenvalues EBANDS = -764.94179120
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 650.51692618 eV
energy without entropy = 650.51829171 energy(sigma->0) = 650.51738136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 2192
total energy-change (2. order) : 0.1013887E+03 (-0.9669158E+01)
number of electron 136.0000001 magnetization 1.6820654
augmentation part -8.8319587 magnetization -3.1662427
Broyden mixing:
rms(total) = 0.50872E+02 rms(broyden)= 0.50872E+02
rms(prec ) = 0.50920E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4870
1.7305 1.2969 1.2969 0.7906 0.7906 1.1275 0.9045 0.9045 0.5116 0.5116
0.7761 0.7033 0.7033 0.4723 0.4723 0.5787 0.5787 0.2626 0.5808 0.1536
0.4244 0.4244 0.2717 0.2717 0.3955 0.3955 0.3943 0.3609 0.3609 0.2065
0.2065 0.2148 0.1869 0.0837 0.0837 0.0367 0.0089 0.0002 0.0031 0.0050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1060.62864586
-Hartree energ DENC = -1798.64239249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -36.65761082
PAW double counting = 2979605.01132042 -2979066.25990814
entropy T*S EENTRO = -0.00466056
eigenvalues EBANDS = -671.00024662
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 751.90564364 eV
energy without entropy = 751.91030420 energy(sigma->0) = 751.90719716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 61) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.1115757E+04 (-0.8914385E+03)
number of electron 135.9999993 magnetization 1.2856472
augmentation part -8.4928123 magnetization 1.0196184
Broyden mixing:
rms(total) = 0.13681E+03 rms(broyden)= 0.13681E+03
rms(prec ) = 0.13683E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4770
1.7286 1.2766 1.2766 0.7929 0.7929 1.1360 0.9046 0.9046 0.5164 0.5164
0.8024 0.7108 0.7108 0.5639 0.5639 0.4471 0.4471 0.2689 0.5711 0.4335
0.4335 0.4159 0.4159 0.3974 0.3558 0.3558 0.2748 0.2748 0.1491 0.2097
0.2097 0.2174 0.1400 0.1400 0.0687 0.0687 0.0455 0.0092 0.0002 0.0048
0.0031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1060.62864586
-Hartree energ DENC = -1811.79886361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -13.25871756
PAW double counting = 3836177.28850721 -3835673.79215037
entropy T*S EENTRO = -0.03388451
eigenvalues EBANDS = -1761.71496739
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.85093440 eV
energy without entropy = -363.81704989 energy(sigma->0) = -363.83963956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 62) ---------------------------------------
eigenvalue-minimisations : 2312
total energy-change (2. order) :-0.1812788E+05 (-0.1699834E+05)
number of electron 136.0000002 magnetization 1.1121897
augmentation part -8.6976856 magnetization 7.4978753
Broyden mixing:
rms(total) = 0.54182E+02 rms(broyden)= 0.54181E+02
rms(prec ) = 0.54246E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4693
1.7222 1.2569 1.2569 0.8052 0.8052 1.1365 0.9226 0.9226 0.5222 0.5222
0.7988 0.7382 0.7382 0.2819 0.4817 0.4817 0.5523 0.4525 0.4525 0.4577
0.4577 0.4223 0.4223 0.4034 0.3648 0.3648 0.2874 0.2874 0.1403 0.2208
0.2208 0.2111 0.0539 0.0987 0.0987 0.1276 0.1276 0.0771 0.0091 0.0002
0.0030 0.0048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1060.62864586
-Hartree energ DENC = -1810.32031914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -13.62101748
PAW double counting = 3838608.53897424 -3838871.91807339
entropy T*S EENTRO = 0.03012125
eigenvalues EBANDS = -19123.90028060
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -18491.73145328 eV
energy without entropy = -18491.76157453 energy(sigma->0) = -18491.74149370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 63) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) : 0.1933293E+05 (-0.1776429E+03)
number of electron 135.9999992 magnetization 1.1842339
augmentation part -8.2591216 magnetization 2.5915416
Broyden mixing:
rms(total) = 0.42711E+02 rms(broyden)= 0.42710E+02
rms(prec ) = 0.42765E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4727
1.7007 0.9093 1.1747 1.1747 0.7579 1.1178 1.0170 1.0170 0.5435 0.5435
0.7975 0.7975 0.6265 0.6265 0.7956 0.2963 0.5248 0.5248 0.4911 0.4570
0.4570 0.4366 0.3885 0.3885 0.2716 0.2716 0.1221 0.3065 0.3065 0.1907
0.1907 0.1925 0.1925 0.2130 0.0609 0.1497 0.0928 0.0928 0.0927 0.0091
0.0048 0.0030 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1060.62864586
-Hartree energ DENC = -1813.37661494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -8.52571287
PAW double counting = 3907090.75700052 -3906546.51388057
entropy T*S EENTRO = 0.02484602
eigenvalues EBANDS = -600.62202839
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 841.20275159 eV
energy without entropy = 841.17790557 energy(sigma->0) = 841.19446959
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 64) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.4401283E+02 (-0.1331061E+02)
number of electron 135.9999989 magnetization 1.2698832
augmentation part -8.2527259 magnetization 0.6382760
Broyden mixing:
rms(total) = 0.56587E+02 rms(broyden)= 0.56587E+02
rms(prec ) = 0.56625E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4681
1.6819 1.1584 1.1584 1.0099 1.0099 1.0816 0.6068 0.6068 0.5888 0.5888
0.5263 0.8113 0.8113 0.6558 0.6558 0.7931 0.5397 0.5397 0.2575 0.5061
0.4527 0.4527 0.1486 0.4369 0.3970 0.3970 0.2731 0.2731 0.3023 0.3023
0.2619 0.2619 0.2247 0.1436 0.1436 0.1589 0.1173 0.1173 0.0862 0.0391
0.0092 0.0002 0.0030 0.0048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1060.62864586
-Hartree energ DENC = -1821.48948161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 36.52711954
PAW double counting = 4084078.74192949 -4083535.55243608
entropy T*S EENTRO = -0.00673119
eigenvalues EBANDS = -592.46395840
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 885.21558359 eV
energy without entropy = 885.22231477 energy(sigma->0) = 885.21782731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 65) ---------------------------------------
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| |
| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| Error EDDDAV: Call to ZHEGV failed. Returncode = 7 1 8 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
-----------------------------------------------------------------------------