vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.02 15:35:51
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 0.605 0.281 0.236- 20 1.87 26 2.19 31 2.63
2 0.928 0.768 0.991-
3 0.370 0.163 0.129- 25 0.19 12 2.33
4 0.216 0.312 0.203-
5 0.053 0.047 0.860- 32 1.96
6 0.227 0.919 0.054- 22 1.60
7 0.792 0.837 0.261- 8 1.24
8 0.849 0.865 0.168- 7 1.24 22 2.44
9 0.082 0.549 0.223- 30 1.24
10 0.638 0.702 0.079-
11 0.954 0.221 0.293- 20 1.65 12 2.40
12 0.121 0.124 0.231- 3 2.33 11 2.40 25 2.51
13 0.677 0.443 0.517-
14 0.754 0.563 0.701- 29 2.14 15 2.19 24 2.50
15 0.783 0.484 0.842- 33 1.87 14 2.19
16 0.870 0.462 0.095-
17 0.663 0.945 0.389- 28 2.09
18 0.476 0.130 0.433-
19 0.906 0.145 0.007-
20 0.836 0.264 0.193- 11 1.65 1 1.87 31 2.63
21 0.118 0.768 0.423-
22 0.100 0.941 0.164- 6 1.60 8 2.44
23 0.672 0.002 0.987-
24 0.069 0.559 0.763- 14 2.50
25 0.390 0.162 0.119- 3 0.19 12 2.51
26 0.602 0.392 0.243- 1 2.19
27 0.547 0.249 0.794-
28 0.609 0.868 0.517- 17 2.09
29 0.900 0.557 0.533- 14 2.14
30 0.197 0.583 0.275- 9 1.24
31 0.680 0.337 0.022- 20 2.63 1 2.63
32 0.151 0.117 0.750- 5 1.96
33 0.612 0.543 0.902- 15 1.87
34 0.291 0.949 0.447-
35 0.128 0.456 0.983-
-----------------------------------------------------------------------------
| |
| 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)
0.604817940 0.280757170 0.236153320
0.928079590 0.767939880 0.990583120
0.369553700 0.163491390 0.129265860
0.216029260 0.312326160 0.202837080
0.053489440 0.047396850 0.859513220
0.227274240 0.919332960 0.053607270
0.791934970 0.836620100 0.261213470
0.848911280 0.865436800 0.168293730
0.081595960 0.549043100 0.223272290
0.638149130 0.701555090 0.078881040
0.954250510 0.221017910 0.293117330
0.121318180 0.123740110 0.231123360
0.677426110 0.443191460 0.516915290
0.754364360 0.562940020 0.700844680
0.783098620 0.483969370 0.842460240
0.869648590 0.462020030 0.094678310
0.662804100 0.945268040 0.388656260
0.475565870 0.130173290 0.432679280
0.905967900 0.144815040 0.007302670
0.836264610 0.263710660 0.192542170
0.118102870 0.767681400 0.423438110
0.100098420 0.941324920 0.163908420
0.671909750 0.002387180 0.987458350
0.068645260 0.558854660 0.763132090
0.389708340 0.162233520 0.118819220
0.601674190 0.392216640 0.243068590
0.546599270 0.249307710 0.793729440
0.608849320 0.868356510 0.516732710
0.899641810 0.556579290 0.532634800
0.197027460 0.583207730 0.275158740
0.679754230 0.336552540 0.021842020
0.150919190 0.117443100 0.750360320
0.611990860 0.543343020 0.902051030
0.291261050 0.949244100 0.447353090
0.128139360 0.456459760 0.983127690
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)
0.60481794 0.28075717 0.23615332
0.92807959 0.76793988 0.99058312
0.36955370 0.16349139 0.12926586
0.21602926 0.31232616 0.20283708
0.05348944 0.04739685 0.85951322
0.22727424 0.91933296 0.05360727
0.79193497 0.83662010 0.26121347
0.84891128 0.86543680 0.16829373
0.08159596 0.54904310 0.22327229
0.63814913 0.70155509 0.07888104
0.95425051 0.22101791 0.29311733
0.12131818 0.12374011 0.23112336
0.67742611 0.44319146 0.51691529
0.75436436 0.56294002 0.70084468
0.78309862 0.48396937 0.84246024
0.86964859 0.46202003 0.09467831
0.66280410 0.94526804 0.38865626
0.47556587 0.13017329 0.43267928
0.90596790 0.14481504 0.00730267
0.83626461 0.26371066 0.19254217
0.11810287 0.76768140 0.42343811
0.10009842 0.94132492 0.16390842
0.67190975 0.00238718 0.98745835
0.06864526 0.55885466 0.76313209
0.38970834 0.16223352 0.11881922
0.60167419 0.39221664 0.24306859
0.54659927 0.24930771 0.79372944
0.60884932 0.86835651 0.51673271
0.89964181 0.55657929 0.53263480
0.19702746 0.58320773 0.27515874
0.67975423 0.33655254 0.02184202
0.15091919 0.11744310 0.75036032
0.61199086 0.54334302 0.90205103
0.29126105 0.94924410 0.44735309
0.12813936 0.45645976 0.98312769
position of ions in cartesian coordinates (Angst):
4.63478036 5.52055631 2.55925493
7.11196671 15.10007865 10.73520682
2.83192696 3.21474755 1.40088773
1.65545382 6.14130052 2.19819817
0.40989493 0.93196900 9.31476824
1.74162523 18.07693593 0.58095592
6.06867687 16.45054469 2.83083829
6.50529203 17.01717034 1.82384291
0.62527800 10.79588938 2.41965986
4.89020060 13.79474789 0.85485434
7.31251708 4.34589727 3.17658872
0.92967335 2.43311416 2.50474394
5.19118402 8.71451800 5.60194540
5.78076953 11.06914591 7.59523602
6.00096303 9.51633812 9.12996066
6.66420411 9.08474605 1.02605346
5.07913410 18.58690000 4.21196894
3.64430882 2.55961042 4.68905785
6.94252261 2.84751261 0.07914093
6.40837933 5.18536908 2.08662956
0.90503410 15.09499614 4.58890889
0.76706420 18.50936603 1.77631816
5.14891161 0.04693936 10.70134288
0.52603549 10.98881507 8.27026087
2.98637398 3.19001393 1.28767478
4.61068949 7.71219501 2.63419751
4.18864487 4.90216243 8.60185231
4.66567322 17.07458089 5.59996673
6.89404515 10.94407424 5.77230181
1.50984113 11.46767192 2.98196681
5.20902464 6.61766625 0.23670765
1.15650884 2.30929542 8.13184988
4.68974716 10.68380814 9.77576155
2.23196255 18.66508166 4.84808175
0.98194473 8.97541391 10.65441039
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 29735
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 29568
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 29692
k-point 4 : 0.5000 0.0000 0.5000 plane waves: 29632
maximum and minimum number of plane-waves per node : 29735 29568
maximum number of plane-waves: 29735
maximum index in each direction:
IXMAX= 12 IYMAX= 32 IZMAX= 17
IXMIN= -12 IYMIN= -32 IZMIN= -18
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 140 to avoid them
WARNING: aliasing errors must be expected set NGZ to 72 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 186674. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3169. kBytes
fftplans : 15017. kBytes
grid : 53760. kBytes
one-center: 215. kBytes
wavefun : 84513. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 65 NGZ = 35
(NGX = 80 NGY =192 NGZ =108)
gives a total of 56875 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 136.0000000 magnetization 0.1070000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1355
Maximum index for augmentation-charges 1055 (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) : 0.1595532E+04 (-0.3789604E+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 = -392.24408917
-Hartree energ DENC = -1911.36572202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -297.60476628
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.00286292
eigenvalues EBANDS = -144.50663195
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1595.53231795 eV
energy without entropy = 1595.53518087 energy(sigma->0) = 1595.53327226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.5983958E+03 (-0.5724611E+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 = -392.24408917
-Hartree energ DENC = -1911.36572202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -297.60476628
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.00313356
eigenvalues EBANDS = -742.90215858
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 997.13652069 eV
energy without entropy = 997.13965425 energy(sigma->0) = 997.13756521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2408
total energy-change (2. order) :-0.1444172E+03 (-0.1381841E+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 = -392.24408917
-Hartree energ DENC = -1911.36572202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -297.60476628
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.00345576
eigenvalues EBANDS = -887.32590716
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 852.71936142 eV
energy without entropy = 852.71590566 energy(sigma->0) = 852.71820950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) :-0.3008864E+02 (-0.2964508E+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 = -392.24408917
-Hartree energ DENC = -1911.36572202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -297.60476628
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.07162142
eigenvalues EBANDS = -917.48271566
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 822.63071858 eV
energy without entropy = 822.55909716 energy(sigma->0) = 822.60684477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.7632315E+00 (-0.7598901E+00)
number of electron 135.9999952 magnetization 0.0917662
augmentation part -7.9573646 magnetization 0.0889252
Broyden mixing:
rms(total) = 0.12639E+03 rms(broyden)= 0.12639E+03
rms(prec ) = 0.12646E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -392.24408917
-Hartree energ DENC = -1911.36572202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -297.60476628
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.06826802
eigenvalues EBANDS = -918.24259380
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 821.86748704 eV
energy without entropy = 821.79921903 energy(sigma->0) = 821.84473104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.1192010E+01 (-0.1297391E+03)
number of electron 135.9999979 magnetization 0.0935180
augmentation part -7.7871150 magnetization -0.0121329
Broyden mixing:
rms(total) = 0.48207E+02 rms(broyden)= 0.48206E+02
rms(prec ) = 0.48450E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7241
0.7241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -392.24408917
-Hartree energ DENC = -2166.06593589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -289.21120965
PAW double counting = 1952033.08722247 -1951475.56792913
entropy T*S EENTRO = -0.01828891
eigenvalues EBANDS = -667.00806040
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 823.05949701 eV
energy without entropy = 823.07778592 energy(sigma->0) = 823.06559331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2264
total energy-change (2. order) : 0.6666216E+02 (-0.4735856E+02)
number of electron 135.9999987 magnetization 0.0949488
augmentation part -7.7453413 magnetization -0.0918024
Broyden mixing:
rms(total) = 0.26162E+02 rms(broyden)= 0.26162E+02
rms(prec ) = 0.26541E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3680
0.7256 0.0104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -392.24408917
-Hartree energ DENC = -2051.28712851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -290.31758986
PAW double counting = 1026278.01175862 -1025720.54877138
entropy T*S EENTRO = 0.04280773
eigenvalues EBANDS = -714.02311451
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 889.72166062 eV
energy without entropy = 889.67885289 energy(sigma->0) = 889.70739138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.5752882E+01 (-0.1300541E+02)
number of electron 135.9999975 magnetization 0.0964924
augmentation part -7.7700610 magnetization -0.0155010
Broyden mixing:
rms(total) = 0.34757E+02 rms(broyden)= 0.34757E+02
rms(prec ) = 0.35001E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3184
0.7303 0.1125 0.1125
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -392.24408917
-Hartree energ DENC = -2049.50718191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -290.53391930
PAW double counting = 1050013.22067359 -1049455.71419600
entropy T*S EENTRO = -0.01798310
eigenvalues EBANDS = -709.81654925
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 895.47454255 eV
energy without entropy = 895.49252565 energy(sigma->0) = 895.48053691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2384
total energy-change (2. order) :-0.2010267E+01 (-0.2072323E+01)
number of electron 135.9999969 magnetization 0.0967461
augmentation part -7.6728793 magnetization 0.0099499
Broyden mixing:
rms(total) = 0.38933E+02 rms(broyden)= 0.38933E+02
rms(prec ) = 0.39163E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3016
0.7369 0.1604 0.1604 0.1488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -392.24408917
-Hartree energ DENC = -2043.82301133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -290.79131604
PAW double counting = 1022575.03277452 -1022017.46468187
entropy T*S EENTRO = 0.02798089
eigenvalues EBANDS = -717.36116871
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 893.46427598 eV
energy without entropy = 893.43629509 energy(sigma->0) = 893.45494901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2296
total energy-change (2. order) : 0.8411110E+01 (-0.1928996E+01)
number of electron 135.9999972 magnetization 0.0907144
augmentation part -7.7609032 magnetization -0.0721807
Broyden mixing:
rms(total) = 0.36843E+02 rms(broyden)= 0.36843E+02
rms(prec ) = 0.36992E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3490
0.7528 0.2829 0.2829 0.2131 0.2131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -392.24408917
-Hartree energ DENC = -2055.66527132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -290.45522123
PAW double counting = 1068060.35865917 -1067502.75372141
entropy T*S EENTRO = -0.01446686
eigenvalues EBANDS = -697.43829077
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 901.87538610 eV
energy without entropy = 901.88985296 energy(sigma->0) = 901.88020839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2352
total energy-change (2. order) : 0.1034353E+02 (-0.3243127E+01)
number of electron 135.9999968 magnetization 0.0966806
augmentation part -7.7661816 magnetization 0.0568006
Broyden mixing:
rms(total) = 0.28215E+02 rms(broyden)= 0.28215E+02
rms(prec ) = 0.28287E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2905
0.7530 0.2713 0.2713 0.2129 0.2129 0.0217
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -392.24408917
-Hartree energ DENC = -2067.25569591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -290.31508042
PAW double counting = 1156831.63334171 -1156274.11032987
entropy T*S EENTRO = -0.01004377
eigenvalues EBANDS = -675.56697652
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 912.21891374 eV
energy without entropy = 912.22895750 energy(sigma->0) = 912.22226166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.3632782E+01 (-0.6203719E+00)
number of electron 135.9999967 magnetization 0.1073254
augmentation part -7.7876643 magnetization 0.0735186
Broyden mixing:
rms(total) = 0.21094E+02 rms(broyden)= 0.21094E+02
rms(prec ) = 0.21199E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3501
0.7442 0.4583 0.3104 0.3104 0.2364 0.2364 0.1543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -392.24408917
-Hartree energ DENC = -2067.32543122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -290.39187486
PAW double counting = 1138430.44441466 -1137872.84784042
entropy T*S EENTRO = 0.00294696
eigenvalues EBANDS = -679.13978188
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 908.58613177 eV
energy without entropy = 908.58318481 energy(sigma->0) = 908.58514945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) : 0.2537608E+01 (-0.2783022E+00)
number of electron 135.9999968 magnetization 0.0851987
augmentation part -7.8049723 magnetization 0.0435509
Broyden mixing:
rms(total) = 0.22334E+02 rms(broyden)= 0.22334E+02
rms(prec ) = 0.22412E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4596
0.7650 0.7650 0.7531 0.3151 0.3151 0.2689 0.2689 0.2260
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -392.24408917
-Hartree energ DENC = -2069.52855939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -290.34220264
PAW double counting = 1007200.49990601 -1006642.89459623
entropy T*S EENTRO = 0.02720454
eigenvalues EBANDS = -674.48171083
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 911.12373999 eV
energy without entropy = 911.09653545 energy(sigma->0) = 911.11467181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.5447097E+00 (-0.8730756E+00)
number of electron 135.9999964 magnetization 0.0052380
augmentation part -7.7812554 magnetization 0.0506641
Broyden mixing:
rms(total) = 0.18327E+02 rms(broyden)= 0.18327E+02
rms(prec ) = 0.18422E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5389
1.1607 1.1607 0.7630 0.3629 0.3629 0.2919 0.2919 0.2281 0.2281
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -392.24408917
-Hartree energ DENC = -2074.16404281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -290.12300089
PAW double counting = 1237960.83855133 -1237403.38075386
entropy T*S EENTRO = 0.05396182
eigenvalues EBANDS = -670.48938386
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 910.57903025 eV
energy without entropy = 910.52506843 energy(sigma->0) = 910.56104298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) :-0.1747998E+01 (-0.1573812E+01)
number of electron 135.9999964 magnetization -0.1325147
augmentation part -7.7394793 magnetization 0.3852802
Broyden mixing:
rms(total) = 0.14107E+02 rms(broyden)= 0.14107E+02
rms(prec ) = 0.14237E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6031
1.4556 1.4556 0.7702 0.4314 0.4314 0.3390 0.3390 0.2706 0.2706 0.2675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -392.24408917
-Hartree energ DENC = -2097.12965975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -288.58656248
PAW double counting = 2089477.67989343 -2088920.79034665
entropy T*S EENTRO = -0.00389320
eigenvalues EBANDS = -650.18209714
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 908.83103272 eV
energy without entropy = 908.83492593 energy(sigma->0) = 908.83233046
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2232
total energy-change (2. order) :-0.1467736E+02 (-0.5102763E+01)
number of electron 135.9999956 magnetization -0.1258310
augmentation part -7.6910097 magnetization 0.1266610
Broyden mixing:
rms(total) = 0.25155E+02 rms(broyden)= 0.25155E+02
rms(prec ) = 0.25373E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5557
1.4623 1.4623 0.7691 0.4436 0.4436 0.3324 0.3324 0.2715 0.2715 0.2666
0.0572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -392.24408917
-Hartree energ DENC = -2127.23228447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -285.54739832
PAW double counting = 3015420.61607355 -3014864.51853863
entropy T*S EENTRO = 0.01911222
eigenvalues EBANDS = -637.02699508
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 894.15366780 eV
energy without entropy = 894.13455558 energy(sigma->0) = 894.14729706
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.3945693E+01 (-0.1221041E+01)
number of electron 135.9999956 magnetization -0.1259522
augmentation part -7.7389197 magnetization 0.0688085
Broyden mixing:
rms(total) = 0.27247E+02 rms(broyden)= 0.27247E+02
rms(prec ) = 0.27467E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5224
1.4609 1.4609 0.7656 0.4440 0.4440 0.3385 0.3385 0.2715 0.2715 0.2661
0.1149 0.0919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -392.24408917
-Hartree energ DENC = -2127.51480562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -285.72928054
PAW double counting = 3005264.63814619 -3004708.48013337
entropy T*S EENTRO = 0.03018923
eigenvalues EBANDS = -640.57983985
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 890.20797457 eV
energy without entropy = 890.17778534 energy(sigma->0) = 890.19791150
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2360
total energy-change (2. order) :-0.4108188E+00 (-0.7315123E-01)
number of electron 135.9999956 magnetization -0.1219369
augmentation part -7.7419642 magnetization 0.0606102
Broyden mixing:
rms(total) = 0.28079E+02 rms(broyden)= 0.28079E+02
rms(prec ) = 0.28294E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5220
1.4551 1.4551 0.7632 0.3069 0.4652 0.4652 0.3325 0.3325 0.2690 0.2734
0.2734 0.1976 0.1976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -392.24408917
-Hartree energ DENC = -2128.88543117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -285.67262884
PAW double counting = 3006418.01066633 -3005861.87510360
entropy T*S EENTRO = 0.03087526
eigenvalues EBANDS = -639.65492069
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 889.79715582 eV
energy without entropy = 889.76628055 energy(sigma->0) = 889.78686406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.7386485E+00 (-0.7116408E-02)
number of electron 135.9999956 magnetization -0.1283157
augmentation part -7.7460427 magnetization 0.0442068
Broyden mixing:
rms(total) = 0.27169E+02 rms(broyden)= 0.27169E+02
rms(prec ) = 0.27390E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5583
1.4907 1.4907 0.7616 0.5156 0.5156 0.4899 0.4899 0.3573 0.3573 0.2731
0.2731 0.2689 0.2689 0.2641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -392.24408917
-Hartree energ DENC = -2128.06902837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -285.75436984
PAW double counting = 2968720.15773823 -2968164.01658816
entropy T*S EENTRO = 0.03011957
eigenvalues EBANDS = -639.65576563
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 890.53580433 eV
energy without entropy = 890.50568476 energy(sigma->0) = 890.52576447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.5538459E+00 (-0.1793803E-01)
number of electron 135.9999958 magnetization -0.1486907
augmentation part -7.7596298 magnetization 0.1067832
Broyden mixing:
rms(total) = 0.28168E+02 rms(broyden)= 0.28168E+02
rms(prec ) = 0.28381E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6148
1.5342 1.5342 0.8732 0.8732 0.7626 0.5681 0.5681 0.3582 0.3582 0.3874
0.3874 0.2675 0.2675 0.2642 0.2174
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -392.24408917
-Hartree energ DENC = -2130.81243590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -285.49694185
PAW double counting = 3036008.47431067 -3035452.37703817
entropy T*S EENTRO = 0.02041541
eigenvalues EBANDS = -637.67005025
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 889.98195843 eV
energy without entropy = 889.96154302 energy(sigma->0) = 889.97515329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.9294853E+00 (-0.3530566E-01)
number of electron 135.9999958 magnetization -0.3721167
augmentation part -7.7669997 magnetization -0.1559416
Broyden mixing:
rms(total) = 0.29520E+02 rms(broyden)= 0.29520E+02
rms(prec ) = 0.29728E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6742
1.6268 1.6268 1.2165 1.2165 0.7782 0.6728 0.6728 0.3617 0.3617 0.4423
0.4423 0.3482 0.2685 0.2685 0.2585 0.2256
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -392.24408917
-Hartree energ DENC = -2132.22385686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -285.24516760
PAW double counting = 3111224.75539569 -3110668.68210740
entropy T*S EENTRO = 0.02619823
eigenvalues EBANDS = -637.42168746
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 889.05247312 eV
energy without entropy = 889.02627489 energy(sigma->0) = 889.04374038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1672
total energy-change (2. order) :-0.1347749E+02 (-0.2668082E+01)
number of electron 135.9999956 magnetization -0.3656530
augmentation part -7.7693028 magnetization 0.1639518
Broyden mixing:
rms(total) = 0.41505E+02 rms(broyden)= 0.41505E+02
rms(prec ) = 0.41652E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6578
1.6042 1.6042 1.2806 1.2806 0.6686 0.6686 0.7611 0.3629 0.3629 0.4375
0.4375 0.3473 0.3473 0.2675 0.2675 0.2645 0.2198
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -392.24408917
-Hartree energ DENC = -2151.85570591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -280.24950818
PAW double counting = 3929067.26372131 -3928511.42977785
entropy T*S EENTRO = 0.02666939
eigenvalues EBANDS = -636.02411063
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 875.57498666 eV
energy without entropy = 875.54831727 energy(sigma->0) = 875.56609686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) : 0.3557434E+01 (-0.7294189E+00)
number of electron 135.9999972 magnetization -0.3309748
augmentation part -7.9408621 magnetization 0.1425605
Broyden mixing:
rms(total) = 0.40614E+02 rms(broyden)= 0.40614E+02
rms(prec ) = 0.40781E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6537
1.5024 1.5024 1.3691 1.3691 0.6740 0.6740 0.7049 0.4978 0.4978 0.3620
0.3620 0.4201 0.4201 0.3918 0.2683 0.2683 0.2572 0.2255
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -392.24408917
-Hartree energ DENC = -2151.94368694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -281.18065471
PAW double counting = 3757207.64247037 -3756651.79984323
entropy T*S EENTRO = -0.04506914
eigenvalues EBANDS = -631.38449424
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 879.13242064 eV
energy without entropy = 879.17748977 energy(sigma->0) = 879.14744368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.8715212E+01 (-0.1122790E+01)
number of electron 135.9999958 magnetization -0.3248045
augmentation part -7.8175879 magnetization 0.2233362
Broyden mixing:
rms(total) = 0.32174E+02 rms(broyden)= 0.32174E+02
rms(prec ) = 0.32340E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6246
1.5098 1.5098 1.3357 1.3357 0.6878 0.6878 0.6827 0.4913 0.4913 0.3622
0.3622 0.4173 0.4173 0.4003 0.2682 0.2682 0.2577 0.2250 0.1578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -392.24408917
-Hartree energ DENC = -2135.63147854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -283.02881546
PAW double counting = 3430806.62166924 -3430250.69475282
entropy T*S EENTRO = -0.02035845
eigenvalues EBANDS = -637.24232978
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 887.84763271 eV
energy without entropy = 887.86799116 energy(sigma->0) = 887.85441886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.1034206E+01 (-0.1237402E+00)
number of electron 135.9999958 magnetization -0.2918649
augmentation part -7.7989686 magnetization 0.1439070
Broyden mixing:
rms(total) = 0.29030E+02 rms(broyden)= 0.29030E+02
rms(prec ) = 0.29215E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6329
1.3497 1.3497 1.3734 1.3734 0.8167 0.8167 0.4086 0.5671 0.5671 0.5564
0.5564 0.3619 0.3619 0.4540 0.4540 0.2680 0.2680 0.2239 0.2652 0.2652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -392.24408917
-Hartree energ DENC = -2134.32815998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -283.17402645
PAW double counting = 3415430.82029123 -3414874.88814278
entropy T*S EENTRO = -0.02367108
eigenvalues EBANDS = -637.36815073
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 888.88183874 eV
energy without entropy = 888.90550982 energy(sigma->0) = 888.88972910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) : 0.6468943E+01 (-0.7149863E+00)
number of electron 135.9999959 magnetization -0.3186946
augmentation part -7.7757637 magnetization 0.2119179
Broyden mixing:
rms(total) = 0.23733E+02 rms(broyden)= 0.23733E+02
rms(prec ) = 0.23973E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6253
1.3284 1.3284 1.3043 1.3043 0.8518 0.8518 0.6586 0.5915 0.5915 0.3619
0.3619 0.5209 0.5209 0.4995 0.4995 0.2676 0.2676 0.2583 0.2250 0.2691
0.2691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -392.24408917
-Hartree energ DENC = -2129.28350091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.13973538
PAW double counting = 3045969.29772070 -3045413.39748180
entropy T*S EENTRO = 0.00074111
eigenvalues EBANDS = -634.97066032
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 895.35078193 eV
energy without entropy = 895.35004082 energy(sigma->0) = 895.35053489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.3335175E+01 (-0.1060319E+01)
number of electron 135.9999963 magnetization -0.3183579
augmentation part -7.7944090 magnetization 0.3075805
Broyden mixing:
rms(total) = 0.18226E+02 rms(broyden)= 0.18226E+02
rms(prec ) = 0.18449E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6092
1.2961 1.2961 1.2912 1.2912 0.8269 0.8659 0.8659 0.5871 0.5871 0.5155
0.5155 0.3619 0.3619 0.4876 0.4876 0.2682 0.2682 0.2539 0.2539 0.2551
0.2230 0.2426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -392.24408917
-Hartree energ DENC = -2128.28773185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.26311865
PAW double counting = 2859929.88215454 -2859374.00873115
entropy T*S EENTRO = 0.00118938
eigenvalues EBANDS = -632.48150401
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 898.68595677 eV
energy without entropy = 898.68476739 energy(sigma->0) = 898.68556031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) : 0.2476659E+01 (-0.2337917E+00)
number of electron 135.9999963 magnetization -0.4071016
augmentation part -7.7845217 magnetization 0.6111200
Broyden mixing:
rms(total) = 0.16185E+02 rms(broyden)= 0.16185E+02
rms(prec ) = 0.16430E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6111
1.3419 1.3419 1.3097 1.3097 0.8952 0.8370 0.8370 0.6190 0.6190 0.5159
0.5159 0.5156 0.3619 0.3619 0.3445 0.3445 0.4088 0.2679 0.2679 0.3001
0.2690 0.2258 0.2459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -392.24408917
-Hartree energ DENC = -2127.00414855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.39436265
PAW double counting = 2769529.66288792 -2768973.81780881
entropy T*S EENTRO = -0.00618110
eigenvalues EBANDS = -631.12146951
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 901.16261583 eV
energy without entropy = 901.16879693 energy(sigma->0) = 901.16467619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) :-0.1230229E+01 (-0.1972875E+00)
number of electron 135.9999965 magnetization -0.3015195
augmentation part -7.8029311 magnetization 0.7266270
Broyden mixing:
rms(total) = 0.16881E+02 rms(broyden)= 0.16881E+02
rms(prec ) = 0.17130E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6306
1.3075 1.3075 1.2853 1.2853 0.8284 0.8284 0.8842 0.8842 0.5423 0.5423
0.5946 0.5946 0.3622 0.3622 0.4902 0.4902 0.5063 0.3830 0.3830 0.2680
0.2680 0.2250 0.2617 0.2507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -392.24408917
-Hartree energ DENC = -2129.83453238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -283.79408947
PAW double counting = 2813237.60842473 -2812681.76998150
entropy T*S EENTRO = -0.00680692
eigenvalues EBANDS = -630.11432650
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 899.93238648 eV
energy without entropy = 899.93919340 energy(sigma->0) = 899.93465545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1544
total energy-change (2. order) : 0.1676539E+00 (-0.1524083E+00)
number of electron 135.9999967 magnetization -0.1748232
augmentation part -7.8275457 magnetization 0.9331161
Broyden mixing:
rms(total) = 0.16948E+02 rms(broyden)= 0.16948E+02
rms(prec ) = 0.17188E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6125
1.3068 1.3068 1.2824 1.2824 0.8719 0.8719 0.8912 0.8912 0.6044 0.6044
0.5348 0.5348 0.3622 0.3622 0.4948 0.4948 0.5043 0.3822 0.3822 0.2680
0.2680 0.2250 0.2621 0.2509 0.0733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -392.24408917
-Hartree energ DENC = -2128.81578146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.26048138
PAW double counting = 2830372.81459307 -2829816.97500276
entropy T*S EENTRO = -0.02567194
eigenvalues EBANDS = -630.48131368
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 900.10004038 eV
energy without entropy = 900.12571232 energy(sigma->0) = 900.10859769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1576
total energy-change (2. order) :-0.5150297E-01 (-0.1330548E+01)
number of electron 135.9999966 magnetization -0.0434730
augmentation part -7.8305212 magnetization 0.1100187
Broyden mixing:
rms(total) = 0.17211E+02 rms(broyden)= 0.17211E+02
rms(prec ) = 0.17455E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6493
1.3549 1.3549 1.1486 1.1486 1.2476 1.2476 0.8639 0.8639 0.5906 0.5906
0.6148 0.6148 0.5314 0.5314 0.3621 0.3621 0.4725 0.4725 0.4999 0.3698
0.3698 0.2680 0.2680 0.2250 0.2607 0.2490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -392.24408917
-Hartree energ DENC = -2125.08134027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.32011349
PAW double counting = 2897753.18584965 -2897197.30804903
entropy T*S EENTRO = -0.03476233
eigenvalues EBANDS = -634.23674565
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 900.04853741 eV
energy without entropy = 900.08329974 energy(sigma->0) = 900.06012485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.1081221E+00 (-0.6226708E+00)
number of electron 135.9999964 magnetization 0.2653915
augmentation part -7.8224744 magnetization -0.2121507
Broyden mixing:
rms(total) = 0.17659E+02 rms(broyden)= 0.17659E+02
rms(prec ) = 0.17892E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6313
1.4158 1.4158 1.1431 1.1431 1.2448 1.2448 0.8546 0.8546 0.5966 0.5966
0.6184 0.6184 0.5263 0.5263 0.3621 0.3621 0.4736 0.4736 0.4984 0.3708
0.3708 0.2680 0.2680 0.2250 0.2608 0.2492 0.0642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -392.24408917
-Hartree energ DENC = -2125.22974477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -283.32638384
PAW double counting = 2957588.86234540 -2957032.99641790
entropy T*S EENTRO = 0.02392335
eigenvalues EBANDS = -635.02076128
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 900.15665950 eV
energy without entropy = 900.13273614 energy(sigma->0) = 900.14868505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) : 0.1187777E+02 (-0.3478516E+01)
number of electron 135.9999964 magnetization 0.2651694
augmentation part -7.8413744 magnetization 0.7000571
Broyden mixing:
rms(total) = 0.17781E+02 rms(broyden)= 0.17781E+02
rms(prec ) = 0.17978E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6145
1.4109 1.4109 1.1415 1.1415 1.2440 1.2440 0.8568 0.8568 0.5999 0.5999
0.6185 0.6185 0.5262 0.5262 0.3621 0.3621 0.4746 0.4746 0.4993 0.3710
0.3710 0.2680 0.2680 0.2250 0.2608 0.2494 0.0884 0.1374
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -392.24408917
-Hartree energ DENC = -2123.17986000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -276.11048218
PAW double counting = 3005180.69051711 -3004624.83523697
entropy T*S EENTRO = 0.03756381
eigenvalues EBANDS = -632.41177189
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 912.03442841 eV
energy without entropy = 911.99686460 energy(sigma->0) = 912.02190714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.2867063E+00 (-0.2668249E+00)
number of electron 135.9999964 magnetization 0.2349439
augmentation part -7.8434311 magnetization 0.6841422
Broyden mixing:
rms(total) = 0.17475E+02 rms(broyden)= 0.17475E+02
rms(prec ) = 0.17675E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6025
1.3397 1.3397 1.2447 1.2447 1.1171 1.1171 0.8864 0.8864 0.6117 0.6117
0.6079 0.6079 0.5417 0.5417 0.3621 0.3621 0.5084 0.4787 0.4787 0.3397
0.3694 0.3694 0.2680 0.2680 0.2613 0.2515 0.2249 0.2284 0.0048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -392.24408917
-Hartree energ DENC = -2123.17099990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -276.13173995
PAW double counting = 3004767.44298533 -3004211.58756297
entropy T*S EENTRO = 0.04112618
eigenvalues EBANDS = -632.68978510
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 911.74772212 eV
energy without entropy = 911.70659594 energy(sigma->0) = 911.73401340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) :-0.6566573E+00 (-0.9298845E-01)
number of electron 135.9999965 magnetization 0.1090936
augmentation part -7.8457496 magnetization 0.5140814
Broyden mixing:
rms(total) = 0.16770E+02 rms(broyden)= 0.16770E+02
rms(prec ) = 0.16969E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6077
1.2842 1.2842 1.2591 1.2591 0.9698 1.0082 1.0082 0.9004 0.9004 0.6373
0.6373 0.5996 0.5996 0.5583 0.5583 0.3621 0.3621 0.5079 0.4752 0.4752
0.3730 0.3730 0.2680 0.2680 0.2250 0.2607 0.2489 0.2801 0.2801 0.0071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -392.24408917
-Hartree energ DENC = -2121.63174006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -277.61909376
PAW double counting = 2946163.41434704 -2945607.53701970
entropy T*S EENTRO = 0.03750760
eigenvalues EBANDS = -633.41663481
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 911.09106484 eV
energy without entropy = 911.05355724 energy(sigma->0) = 911.07856230
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) :-0.5019066E+01 (-0.6907894E+00)
number of electron 135.9999966 magnetization 0.1103100
augmentation part -7.8466828 magnetization -0.1790757
Broyden mixing:
rms(total) = 0.15676E+02 rms(broyden)= 0.15676E+02
rms(prec ) = 0.15907E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5907
1.2926 1.2926 1.2600 1.2600 1.0038 1.0123 1.0123 0.8906 0.8906 0.6387
0.6387 0.6011 0.6011 0.5569 0.5569 0.5075 0.3621 0.3621 0.4739 0.4739
0.3727 0.3727 0.2680 0.2680 0.2250 0.2607 0.2489 0.2780 0.2780 0.0071
0.0440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -392.24408917
-Hartree energ DENC = -2119.88190541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -282.02830755
PAW double counting = 2860126.76017450 -2859570.81446633
entropy T*S EENTRO = 0.00969909
eigenvalues EBANDS = -635.81689391
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 906.07199892 eV
energy without entropy = 906.06229983 energy(sigma->0) = 906.06876589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.7834562E-01 (-0.3724006E-01)
number of electron 135.9999965 magnetization 0.1250040
augmentation part -7.8525286 magnetization -0.1734145
Broyden mixing:
rms(total) = 0.15537E+02 rms(broyden)= 0.15537E+02
rms(prec ) = 0.15770E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6038
1.4454 1.4454 1.2040 1.2593 1.2593 1.0584 1.0584 0.8007 0.8007 0.6536
0.6536 0.6214 0.6214 0.5213 0.5213 0.3621 0.3621 0.4926 0.4926 0.4890
0.3643 0.3643 0.3785 0.3785 0.2680 0.2680 0.2250 0.2701 0.2599 0.2476
0.1673 0.0071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -392.24408917
-Hartree energ DENC = -2119.66866270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -282.12774648
PAW double counting = 2856663.24348628 -2856107.29347514
entropy T*S EENTRO = 0.01245286
eigenvalues EBANDS = -636.01610003
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 905.99365331 eV
energy without entropy = 905.98120044 energy(sigma->0) = 905.98950235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) : 0.1019357E+01 (-0.1562935E-01)
number of electron 135.9999965 magnetization 0.1334231
augmentation part -7.8480446 magnetization -0.0191342
Broyden mixing:
rms(total) = 0.15152E+02 rms(broyden)= 0.15152E+02
rms(prec ) = 0.15382E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5873
1.4478 1.4478 1.2113 1.2594 1.2594 1.0594 1.0594 0.7991 0.7991 0.6546
0.6546 0.6225 0.6225 0.5186 0.5186 0.4929 0.4929 0.3621 0.3621 0.4892
0.3642 0.3642 0.3783 0.3783 0.2680 0.2680 0.1867 0.2250 0.2474 0.2598
0.2695 0.0071 0.0319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -392.24408917
-Hartree energ DENC = -2118.28555676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -281.91105876
PAW double counting = 2834295.69758147 -2833739.72845075
entropy T*S EENTRO = 0.01062795
eigenvalues EBANDS = -636.61383166
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 907.01301001 eV
energy without entropy = 907.00238206 energy(sigma->0) = 907.00946736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) : 0.7125323E+00 (-0.2417106E-01)
number of electron 135.9999964 magnetization 0.0965479
augmentation part -7.8434722 magnetization -0.0301368
Broyden mixing:
rms(total) = 0.14287E+02 rms(broyden)= 0.14287E+02
rms(prec ) = 0.14522E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6300
1.4544 1.5728 1.5728 1.1136 1.1136 1.2722 1.2722 0.7471 0.7471 0.7295
0.7295 0.4050 0.5367 0.5367 0.6382 0.6382 0.3621 0.3621 0.5044 0.5044
0.5101 0.5101 0.4689 0.4280 0.4280 0.3546 0.3546 0.2680 0.2680 0.2250
0.2604 0.2486 0.2749 0.0071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -392.24408917
-Hartree energ DENC = -2116.27310524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -282.09580670
PAW double counting = 2775017.09520892 -2774461.08972231
entropy T*S EENTRO = 0.01057271
eigenvalues EBANDS = -637.76530357
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 907.72554234 eV
energy without entropy = 907.71496963 energy(sigma->0) = 907.72201811
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.2582511E+01 (-0.6778617E+00)
number of electron 135.9999964 magnetization -0.0149514
augmentation part -7.8326114 magnetization -0.9544603
Broyden mixing:
rms(total) = 0.11558E+02 rms(broyden)= 0.11558E+02
rms(prec ) = 0.11798E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6610
1.7466 1.6268 1.6268 1.1778 1.1778 1.3021 1.3021 0.8909 0.8909 0.7246
0.7246 0.4358 0.6047 0.6047 0.6623 0.6623 0.5765 0.5765 0.3621 0.3621
0.4984 0.4984 0.5012 0.5012 0.4496 0.2680 0.2680 0.3568 0.3568 0.3799
0.2250 0.2605 0.2487 0.2792 0.0071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -392.24408917
-Hartree energ DENC = -2111.23960391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -282.40273654
PAW double counting = 2558496.13360680 -2557940.03746406
entropy T*S EENTRO = 0.02193842
eigenvalues EBANDS = -640.01138544
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 910.30805378 eV
energy without entropy = 910.28611536 energy(sigma->0) = 910.30074097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) :-0.3647056E+01 (-0.5889977E+00)
number of electron 135.9999963 magnetization -0.0986148
augmentation part -7.8108522 magnetization -1.2182502
Broyden mixing:
rms(total) = 0.11216E+02 rms(broyden)= 0.11216E+02
rms(prec ) = 0.11485E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6541
1.8807 1.6213 1.6213 1.1975 1.1975 1.3060 1.3060 0.9134 0.9134 0.7247
0.7247 0.4394 0.6097 0.6097 0.6519 0.6519 0.6013 0.6013 0.3621 0.3621
0.4971 0.4971 0.4919 0.4919 0.4359 0.3590 0.3590 0.2680 0.2680 0.3639
0.2250 0.2606 0.2487 0.2824 0.0071 0.1954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -392.24408917
-Hartree energ DENC = -2113.85246671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.14241608
PAW double counting = 2552062.87304805 -2551506.79783122
entropy T*S EENTRO = 0.02948175
eigenvalues EBANDS = -639.29251624
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 906.66099808 eV
energy without entropy = 906.63151633 energy(sigma->0) = 906.65117083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.1023128E+01 (-0.5184758E+00)
number of electron 135.9999964 magnetization -0.0448627
augmentation part -7.8133733 magnetization -0.5593605
Broyden mixing:
rms(total) = 0.11118E+02 rms(broyden)= 0.11118E+02
rms(prec ) = 0.11415E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6529
1.8461 1.6783 1.6783 1.1848 1.1848 1.3092 1.3092 0.9247 0.9247 0.7266
0.7266 0.4295 0.6110 0.6110 0.6741 0.6741 0.2832 0.5908 0.5908 0.3621
0.3621 0.5040 0.5040 0.4951 0.4951 0.4184 0.4039 0.4039 0.2680 0.2680
0.3488 0.3488 0.2250 0.2605 0.2486 0.2758 0.0071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -392.24408917
-Hartree energ DENC = -2114.79671380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.72368497
PAW double counting = 2504849.14957363 -2504293.08255734
entropy T*S EENTRO = 0.01790133
eigenvalues EBANDS = -638.77034746
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 905.63786991 eV
energy without entropy = 905.61996858 energy(sigma->0) = 905.63190280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) :-0.2161800E+00 (-0.7515947E-01)
number of electron 135.9999964 magnetization -0.2797884
augmentation part -7.8126053 magnetization -1.0065702
Broyden mixing:
rms(total) = 0.10956E+02 rms(broyden)= 0.10956E+02
rms(prec ) = 0.11264E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6609
1.9595 1.5941 1.5941 1.2340 1.2340 1.3307 1.3307 0.8793 0.8793 0.7175
0.7175 0.6147 0.6147 0.4493 0.6001 0.6001 0.6763 0.6763 0.3621 0.3621
0.5624 0.5624 0.5177 0.5177 0.4969 0.4969 0.4335 0.4335 0.4060 0.2680
0.2680 0.3525 0.3525 0.2250 0.2605 0.2486 0.2770 0.0071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -392.24408917
-Hartree energ DENC = -2114.80749975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.62851458
PAW double counting = 2510185.82707633 -2509629.76078955
entropy T*S EENTRO = 0.01897281
eigenvalues EBANDS = -639.07125388
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 905.42168991 eV
energy without entropy = 905.40271710 energy(sigma->0) = 905.41536564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 1480
total energy-change (2. order) : 0.9096282E+00 (-0.2585290E+00)
number of electron 135.9999963 magnetization -0.3795126
augmentation part -7.8077332 magnetization -0.4775623
Broyden mixing:
rms(total) = 0.10738E+02 rms(broyden)= 0.10738E+02
rms(prec ) = 0.11021E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6581
2.0599 1.5747 1.5747 1.2426 1.2426 1.3327 1.3327 0.8538 0.8538 0.7268
0.7268 0.7659 0.7659 0.4505 0.5966 0.5966 0.6880 0.6880 0.3621 0.3621
0.5578 0.5578 0.5196 0.5196 0.4936 0.4936 0.4330 0.4330 0.4078 0.3517
0.3517 0.2680 0.2680 0.2250 0.2605 0.2486 0.2769 0.0071 0.1943
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -392.24408917
-Hartree energ DENC = -2114.41235037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.49890097
PAW double counting = 2444798.11287341 -2444242.01207374
entropy T*S EENTRO = 0.00405864
eigenvalues EBANDS = -638.70598736
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 906.33131813 eV
energy without entropy = 906.32725949 energy(sigma->0) = 906.32996525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) : 0.2174921E+01 (-0.2004394E+00)
number of electron 135.9999964 magnetization -0.2695575
augmentation part -7.8063039 magnetization -0.3616612
Broyden mixing:
rms(total) = 0.10331E+02 rms(broyden)= 0.10331E+02
rms(prec ) = 0.10598E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6486
2.0960 1.5559 1.5559 1.2413 1.2413 1.3292 1.3292 0.8059 0.8059 0.7322
0.7322 0.8476 0.8476 0.4509 0.6831 0.6831 0.5967 0.5967 0.5652 0.5652
0.3621 0.3621 0.5163 0.5163 0.4914 0.4914 0.4372 0.4372 0.4074 0.3522
0.3522 0.2680 0.2680 0.2250 0.2605 0.2486 0.2770 0.0071 0.2016 0.2016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -392.24408917
-Hartree energ DENC = -2112.80499800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.06119592
PAW double counting = 2379564.01249214 -2379007.87892760
entropy T*S EENTRO = 0.01100885
eigenvalues EBANDS = -638.61583845
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 908.50623956 eV
energy without entropy = 908.49523071 energy(sigma->0) = 908.50256994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 1528
total energy-change (2. order) :-0.7989749E+00 (-0.1665616E+00)
number of electron 135.9999964 magnetization -0.3079305
augmentation part -7.8156118 magnetization -0.3225191
Broyden mixing:
rms(total) = 0.10185E+02 rms(broyden)= 0.10185E+02
rms(prec ) = 0.10452E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6341
2.1011 1.5552 1.5552 1.2395 1.2395 1.3288 1.3288 0.8484 0.8484 0.8076
0.8076 0.7330 0.7330 0.4509 0.6835 0.6835 0.5968 0.5968 0.5633 0.5633
0.5169 0.5169 0.3621 0.3621 0.4918 0.4918 0.4364 0.4364 0.4075 0.3521
0.3521 0.2680 0.2680 0.2250 0.2605 0.2486 0.2770 0.1868 0.1868 0.0071
0.0800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -392.24408917
-Hartree energ DENC = -2112.31919289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.12226837
PAW double counting = 2406591.48301615 -2406035.34861533
entropy T*S EENTRO = 0.01462628
eigenvalues EBANDS = -639.84399967
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 907.70726470 eV
energy without entropy = 907.69263842 energy(sigma->0) = 907.70238927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 1560
total energy-change (2. order) : 0.4455111E+00 (-0.4136139E-01)
number of electron 135.9999964 magnetization -0.3179348
augmentation part -7.8160249 magnetization -0.4391686
Broyden mixing:
rms(total) = 0.10113E+02 rms(broyden)= 0.10113E+02
rms(prec ) = 0.10384E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6463
2.1048 1.5432 1.5432 1.2223 1.2223 1.3262 1.3262 0.7356 0.7356 0.8566
0.8566 0.7182 0.7182 0.4515 0.5667 0.5667 0.6961 0.6961 0.5949 0.5949
0.5569 0.5569 0.5169 0.5169 0.3621 0.3621 0.4964 0.4964 0.4475 0.4475
0.4055 0.3530 0.3530 0.2680 0.2680 0.3211 0.3211 0.2250 0.2605 0.2486
0.2771 0.0071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -392.24408917
-Hartree energ DENC = -2112.29859916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.11157702
PAW double counting = 2374352.86573275 -2373796.72882918
entropy T*S EENTRO = 0.00709451
eigenvalues EBANDS = -639.42474459
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 908.15277585 eV
energy without entropy = 908.14568134 energy(sigma->0) = 908.15041101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 2232
total energy-change (2. order) : 0.1550383E+00 (-0.5953006E-02)
number of electron 135.9999964 magnetization -0.3435182
augmentation part -7.8158803 magnetization -0.4645607
Broyden mixing:
rms(total) = 0.10059E+02 rms(broyden)= 0.10059E+02
rms(prec ) = 0.10331E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6309
2.1023 1.5402 1.5402 1.2214 1.2214 1.3247 1.3247 0.8546 0.8546 0.7431
0.7431 0.7241 0.7241 0.4514 0.6975 0.6975 0.5358 0.5358 0.5951 0.5951
0.5543 0.5543 0.5175 0.5175 0.3621 0.3621 0.4973 0.4973 0.4473 0.4473
0.4046 0.3529 0.3529 0.2680 0.2680 0.3193 0.3193 0.2250 0.2605 0.2486
0.2771 0.0426 0.0071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -392.24408917
-Hartree energ DENC = -2112.32538516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.05300580
PAW double counting = 2370144.34443967 -2369588.20884011
entropy T*S EENTRO = 0.00608852
eigenvalues EBANDS = -639.29918148
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 908.30781416 eV
energy without entropy = 908.30172565 energy(sigma->0) = 908.30578466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) : 0.3684948E+00 (-0.2783346E-01)
number of electron 135.9999964 magnetization -0.2035003
augmentation part -7.8143535 magnetization -0.1142538
Broyden mixing:
rms(total) = 0.10035E+02 rms(broyden)= 0.10035E+02
rms(prec ) = 0.10298E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6455
2.0627 1.5863 1.5863 1.2398 1.2398 1.3322 1.3322 0.8243 0.8243 0.8528
0.8528 0.7257 0.7257 0.7291 0.7291 0.4518 0.6856 0.6856 0.5938 0.5938
0.5623 0.5623 0.5212 0.5212 0.3621 0.3621 0.4929 0.4929 0.3726 0.3726
0.4431 0.4431 0.0071 0.3980 0.3523 0.3523 0.2680 0.2680 0.2250 0.2605
0.2486 0.2771 0.2924 0.2924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -392.24408917
-Hartree energ DENC = -2111.53328632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.00556894
PAW double counting = 2372668.43217533 -2372112.27965837
entropy T*S EENTRO = 0.01815437
eigenvalues EBANDS = -639.79920559
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 908.67630901 eV
energy without entropy = 908.65815464 energy(sigma->0) = 908.67025755
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 1480
total energy-change (2. order) :-0.7796468E-01 (-0.1111283E+00)
number of electron 135.9999964 magnetization -2.0533474
augmentation part -7.8106570 magnetization -2.3526503
Broyden mixing:
rms(total) = 0.99019E+01 rms(broyden)= 0.99019E+01
rms(prec ) = 0.10168E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6963
2.2759 1.8579 1.8579 1.9780 1.2417 1.2417 0.9383 1.1947 1.1947 0.5352
0.9605 0.9605 0.1925 0.6335 0.6335 0.6298 0.6298 0.0071 0.4483 0.4483
0.5157 0.5157 0.5955 0.5955 0.4277 0.4277 0.5046 0.5046 0.4389 0.4389
0.2633 0.2633 0.4626 0.2300 0.2300 0.3467 0.3467 0.2587 0.2946 0.3310
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -392.24408917
-Hartree energ DENC = -2111.26068003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -283.96556570
PAW double counting = 2382925.52003629 -2382369.38188182
entropy T*S EENTRO = 0.00896877
eigenvalues EBANDS = -640.16623170
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 908.59834433 eV
energy without entropy = 908.58937556 energy(sigma->0) = 908.59535474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) : 0.1077399E+03 (-0.4921556E+02)
number of electron 135.9999966 magnetization -2.3240198
augmentation part -7.4842518 magnetization -2.5842470
Broyden mixing:
rms(total) = 0.46758E+02 rms(broyden)= 0.46758E+02
rms(prec ) = 0.46802E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6623
2.2429 1.8387 1.8387 1.1595 1.1595 1.2037 1.2037 0.8597 1.3511 0.5239
0.9100 0.9100 0.6169 0.6169 0.6480 0.6480 0.1777 0.6950 0.6950 0.4695
0.4695 0.5197 0.5197 0.0071 0.5097 0.5097 0.3755 0.3755 0.3927 0.3927
0.4301 0.4301 0.2324 0.2324 0.3525 0.3525 0.2154 0.2154 0.2562 0.2982
0.2982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -392.24408917
-Hartree energ DENC = -2067.51484193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -209.33154871
PAW double counting = 395587.58594119 -395027.45196978
entropy T*S EENTRO = 0.00821485
eigenvalues EBANDS = -654.80121470
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1016.33827945 eV
energy without entropy = 1016.33006460 energy(sigma->0) = 1016.33554116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.1255856E+02 (-0.1166011E+02)
number of electron 135.9999961 magnetization -2.4128961
augmentation part -7.5698112 magnetization -3.8678153
Broyden mixing:
rms(total) = 0.64506E+02 rms(broyden)= 0.64506E+02
rms(prec ) = 0.64535E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6505
2.2112 1.8482 1.8482 1.1633 1.1633 1.4420 0.8610 1.1721 1.1721 0.5527
0.9189 0.9189 0.6107 0.6107 0.6379 0.6379 0.1803 0.6521 0.6521 0.5290
0.5290 0.5304 0.5304 0.0072 0.1284 0.1284 0.5151 0.5151 0.3701 0.3701
0.4160 0.4160 0.4250 0.4250 0.2131 0.2131 0.3353 0.3353 0.3046 0.3046
0.2633 0.2633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -392.24408917
-Hartree energ DENC = -2086.42298356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -205.32510510
PAW double counting = 390885.97233546 -390333.13356376
entropy T*S EENTRO = -0.00976083
eigenvalues EBANDS = -645.14489901
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1003.77972173 eV
energy without entropy = 1003.78948255 energy(sigma->0) = 1003.78297533
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 1712
total energy-change (2. order) : 0.2279047E+04 (-0.7209416E+04)
number of electron 135.9999962 magnetization -2.3185125
augmentation part -7.2926786 magnetization -0.8961004
Broyden mixing:
rms(total) = 0.63296E+02 rms(broyden)= 0.63296E+02
rms(prec ) = 0.63332E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6399
2.1944 1.8284 1.8284 1.2425 1.2425 1.1726 1.1726 0.8360 1.3019 0.9181
0.9181 0.4375 0.6210 0.6210 0.6436 0.6436 0.1795 0.6714 0.6714 0.5341
0.5341 0.5314 0.5314 0.1740 0.1740 0.0071 0.5131 0.5131 0.3804 0.3804
0.4168 0.4168 0.4258 0.4258 0.3459 0.3459 0.2169 0.2169 0.2932 0.2932
0.2202 0.2202 0.2602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -392.24408917
-Hartree energ DENC = -2086.46910161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -211.69079103
PAW double counting = 433013.46347679 -430186.12644768
entropy T*S EENTRO = -0.06236590
eigenvalues EBANDS = -634.13148677
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3282.82698232 eV
energy without entropy = 3282.88934822 energy(sigma->0) = 3282.84777096
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.2283727E+04 (-0.2702569E+01)
number of electron 135.9999962 magnetization -2.3803381
augmentation part -7.4058811 magnetization -1.1383243
Broyden mixing:
rms(total) = 0.65085E+02 rms(broyden)= 0.65085E+02
rms(prec ) = 0.65121E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6251
2.1948 1.8203 1.8203 1.2677 1.2677 1.1691 1.1691 0.8360 1.1747 0.9290
0.9290 0.4048 0.6246 0.6246 0.6212 0.6212 0.1898 0.6642 0.6642 0.5575
0.5575 0.5250 0.5250 0.1946 0.1946 0.0071 0.0223 0.5176 0.5176 0.3804
0.3804 0.4316 0.4316 0.4241 0.4191 0.2372 0.2372 0.3410 0.3410 0.2873
0.2873 0.2606 0.2177 0.2177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -392.24408917
-Hartree energ DENC = -2089.20696962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -219.22511803
PAW double counting = 459242.46793543 -458684.10623733
entropy T*S EENTRO = -0.00059032
eigenvalues EBANDS = -638.67310043
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 999.09961823 eV
energy without entropy = 999.10020855 energy(sigma->0) = 999.09981501
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.2499415E+03 (-0.1465124E+03)
number of electron 135.9999962 magnetization -3.5330461
augmentation part -7.3767410 magnetization -1.4683959
Broyden mixing:
rms(total) = 0.64768E+02 rms(broyden)= 0.64768E+02
rms(prec ) = 0.64801E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6064
1.9900 1.8940 1.5911 1.5911 1.1213 1.1213 0.7847 1.0391 0.8963 0.8963
0.4866 0.6393 0.6393 0.6972 0.6972 0.5016 0.5016 0.1780 0.5580 0.5580
0.0073 0.0810 0.0810 0.1617 0.1617 0.4252 0.4252 0.4937 0.4937 0.4336
0.4336 0.3462 0.3462 0.3848 0.3848 0.2070 0.2070 0.2640 0.2683 0.2683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -392.24408917
-Hartree energ DENC = -2090.89761624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -217.89517132
PAW double counting = 467105.07742214 -466300.25861217
entropy T*S EENTRO = -0.02123040
eigenvalues EBANDS = -634.80735715
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1249.04113339 eV
energy without entropy = 1249.06236379 energy(sigma->0) = 1249.04821019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) :-0.1947143E+03 (-0.9126574E+02)
number of electron 135.9999964 magnetization -3.5224175
augmentation part -7.3629320 magnetization -4.4127888
Broyden mixing:
rms(total) = 0.58717E+02 rms(broyden)= 0.58717E+02
rms(prec ) = 0.58728E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5893
1.9093 1.9093 1.6218 1.6218 1.1256 1.1256 0.7503 1.0443 0.9004 0.9004
0.3829 0.6244 0.6244 0.7106 0.7106 0.5127 0.5127 0.1801 0.5518 0.5518
0.5042 0.5042 0.4312 0.4312 0.0826 0.0826 0.1539 0.1539 0.0033 0.0071
0.4531 0.4531 0.3201 0.3201 0.2084 0.2084 0.2793 0.2793 0.2700 0.3721
0.3721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -392.24408917
-Hartree energ DENC = -2101.65454713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -191.59024001
PAW double counting = 525753.58052436 -525179.79593992
entropy T*S EENTRO = -0.01366702
eigenvalues EBANDS = -614.04295575
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1054.32687306 eV
energy without entropy = 1054.34054008 energy(sigma->0) = 1054.33142873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 2216
total energy-change (2. order) :-0.2310370E+04 (-0.1986870E+04)
number of electron 135.9999970 magnetization -3.5210036
augmentation part -7.5713149 magnetization -12.3347823
Broyden mixing:
rms(total) = 0.10991E+04 rms(broyden)= 0.10991E+04
rms(prec ) = 0.10991E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5753
1.9140 1.9140 1.6235 1.6235 1.1180 1.1180 0.7556 1.0436 0.9002 0.9002
0.3870 0.6236 0.6236 0.7030 0.7030 0.5126 0.5126 0.1799 0.5613 0.5613
0.4987 0.4987 0.4306 0.4306 0.4541 0.4541 0.0835 0.0835 0.1527 0.1527
0.3205 0.3205 0.3757 0.3757 0.2776 0.2776 0.2699 0.2085 0.2085 0.0020
0.0004 0.0070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -392.24408917
-Hartree energ DENC = -2101.90886050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -192.33572302
PAW double counting = 527688.18475914 -527130.89128923
entropy T*S EENTRO = 0.05745864
eigenvalues EBANDS = -2906.99316857
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1256.04312501 eV
energy without entropy = -1256.10058365 energy(sigma->0) = -1256.06227789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.2295772E+04 (-0.7971876E+02)
number of electron 135.9999968 magnetization -3.5230724
augmentation part -7.7151642 magnetization -12.9571841
Broyden mixing:
rms(total) = 0.85720E+03 rms(broyden)= 0.85720E+03
rms(prec ) = 0.85720E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5622
1.9134 1.9134 1.6294 1.6294 1.1168 1.1168 0.7501 1.0419 0.9016 0.9016
0.3832 0.6255 0.6255 0.7020 0.7020 0.5139 0.5139 0.1811 0.5602 0.5602
0.5002 0.5002 0.4297 0.4297 0.4533 0.4533 0.0887 0.0887 0.1529 0.1529
0.3175 0.3175 0.3752 0.3752 0.2790 0.2790 0.2704 0.2098 0.2098 0.0037
0.0070 0.0005 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -392.24408917
-Hartree energ DENC = -2101.92018469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -187.36537293
PAW double counting = 527957.93326779 -527399.85523658
entropy T*S EENTRO = 0.04885736
eigenvalues EBANDS = -616.95586379
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1039.72916569 eV
energy without entropy = 1039.68030833 energy(sigma->0) = 1039.71287990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 1528
total energy-change (2. order) : 0.3954221E+02 (-0.1554954E+05)
number of electron 135.9999969 magnetization -1.5332939
augmentation part -7.3464549 magnetization -12.9239453
Broyden mixing:
rms(total) = 0.48173E+02 rms(broyden)= 0.48172E+02
rms(prec ) = 0.48192E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5570
2.0648 2.0648 1.6080 1.6080 1.1217 1.1217 0.7810 1.0855 0.9026 0.9026
0.3835 0.7115 0.7115 0.5628 0.5628 0.5481 0.5481 0.5419 0.5419 0.1497
0.5071 0.5071 0.4149 0.4149 0.4632 0.4632 0.3536 0.3536 0.3513 0.3513
0.3467 0.1577 0.1577 0.2568 0.2568 0.2023 0.2023 0.0752 0.0752 0.0332
0.0332 0.0072 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -392.24408917
-Hartree energ DENC = -2102.12041895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -187.72186717
PAW double counting = 525965.17182735 -525388.76563832
entropy T*S EENTRO = 0.04828208
eigenvalues EBANDS = -595.18450299
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1079.27138052 eV
energy without entropy = 1079.22309844 energy(sigma->0) = 1079.25528649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.4685705E+02 (-0.4521061E+02)
number of electron 135.9999961 magnetization -3.0811135
augmentation part -7.4187576 magnetization -6.0676652
Broyden mixing:
rms(total) = 0.50446E+02 rms(broyden)= 0.50446E+02
rms(prec ) = 0.50456E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5218
2.4644 1.7717 1.6284 1.2908 1.2908 0.9515 0.9515 0.6945 0.6945 0.4089
0.5060 0.5060 0.3046 0.5712 0.5712 0.1970 0.2226 0.2226 0.4662 0.4662
0.5388 0.5388 0.5054 0.4362 0.3925 0.3925 0.1792 0.1792 0.3184 0.3184
0.2665 0.2665 0.1682 0.0995 0.0391 0.0391 0.0066 0.0062 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -392.24408917
-Hartree energ DENC = -2079.08472396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -204.60386360
PAW double counting = 627278.85551543 -626720.52852604
entropy T*S EENTRO = -0.02656840
eigenvalues EBANDS = -630.04120213
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1032.41432981 eV
energy without entropy = 1032.44089822 energy(sigma->0) = 1032.42318595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 61) ---------------------------------------
eigenvalue-minimisations : 2328
total energy-change (2. order) :-0.3664777E+04 (-0.2966745E+04)
number of electron 135.9999963 magnetization -3.1105238
augmentation part -8.2926738 magnetization -1.4266726
Broyden mixing:
rms(total) = 0.78073E+03 rms(broyden)= 0.78073E+03
rms(prec ) = 0.78073E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5095
2.4644 1.7683 1.6378 1.2926 1.2926 0.9553 0.9553 0.6946 0.6946 0.4065
0.5041 0.5041 0.3008 0.5719 0.5719 0.1968 0.2240 0.2240 0.4670 0.4670
0.5390 0.5390 0.5047 0.4362 0.3917 0.3917 0.1793 0.1793 0.3185 0.3185
0.2670 0.2670 0.1684 0.1028 0.0356 0.0356 0.0128 0.0060 0.0021 0.0001
0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -392.24408917
-Hartree energ DENC = -2074.32884885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -178.44772532
PAW double counting = 712734.15072585 -712430.57245577
entropy T*S EENTRO = 0.02464521
eigenvalues EBANDS = -4071.03232982
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2632.36229017 eV
energy without entropy = -2632.38693538 energy(sigma->0) = -2632.37050524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 62) ---------------------------------------
eigenvalue-minimisations : 2432
total energy-change (2. order) :-0.5949842E+05 (-0.6280828E+05)
number of electron 135.9999969 magnetization -3.1164505
augmentation part -6.8170380 magnetization 16.7123735
Broyden mixing:
rms(total) = 0.13291E+04 rms(broyden)= 0.13291E+04
rms(prec ) = 0.13291E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4975
2.4644 1.7712 1.6345 1.2934 1.2934 0.9552 0.9552 0.6949 0.6949 0.4088
0.5044 0.5044 0.3083 0.5712 0.5712 0.1937 0.2226 0.2226 0.4678 0.4678
0.5378 0.5378 0.5042 0.4361 0.3920 0.3920 0.1795 0.1795 0.3188 0.3188
0.2667 0.2667 0.1683 0.1039 0.0340 0.0340 0.0156 0.0060 0.0026 0.0000
0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -392.24408917
-Hartree energ DENC = -2074.70768811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -173.55612607
PAW double counting = 708366.23896392 -707856.75616235
entropy T*S EENTRO = -0.00045681
eigenvalues EBANDS = -63779.84724725
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62130.78501815 eV
energy without entropy = -62130.78456134 energy(sigma->0) = -62130.78486588
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 63) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.3676995E+06 (-0.5340924E+06)
number of electron 135.9995236 magnetization -4.0910255
augmentation part -27.9963656 magnetization -7.4599972
Broyden mixing:
rms(total) = 0.43922E+04 rms(broyden)= 0.43922E+04
rms(prec ) = 0.43922E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4943
2.4645 1.7825 1.7825 1.2919 1.2919 0.9959 0.9959 0.5583 0.7029 0.7029
0.3424 0.4896 0.4896 0.5611 0.5611 0.4739 0.4739 0.5252 0.5252 0.5042
0.1836 0.1836 0.1475 0.4635 0.3966 0.3966 0.1846 0.1846 0.3196 0.3196
0.2564 0.2564 0.1740 0.1172 0.0569 0.0569 0.0316 0.0068 0.0020 0.0003
0.0001 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -392.24408917
-Hartree energ DENC = -2074.46013696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -171.09909969
PAW double counting = 709792.64122994 -709185.31476357
entropy T*S EENTRO = -0.02182034
eigenvalues EBANDS = -431579.83794471
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -429830.24883681 eV
energy without entropy = -429830.22701647 energy(sigma->0) = -429830.24156337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 64) ---------------------------------------
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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!!! <---- |
| |
-----------------------------------------------------------------------------