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 08:45:21
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 0.018 0.014 0.009-
2 0.942 0.228 0.913- 22 2.14 31 2.19
3 0.591 0.362 0.385- 26 2.22 19 2.56
4 0.994 0.327 0.704- 14 1.06 22 2.00 30 2.24 27 2.30
5 0.227 0.130 0.449-
6 0.433 0.682 0.099- 24 1.77 20 1.78
7 0.816 0.756 0.471-
8 0.776 0.002 0.446- 17 2.55
9 0.642 0.154 0.015- 31 1.52 29 2.32
10 0.463 0.587 0.283-
11 0.616 0.368 0.658- 21 2.44 27 2.58 30 2.63
12 0.674 0.392 0.115- 19 2.02
13 0.234 0.755 0.376- 23 1.91
14 0.954 0.378 0.723- 4 1.06 30 2.61
15 0.920 0.441 0.307- 19 1.63
16 0.272 0.385 0.997-
17 0.703 0.002 0.675- 8 2.55
18 0.039 0.829 0.028-
19 0.856 0.370 0.243- 15 1.63 12 2.02 3 2.56
20 0.535 0.693 0.953- 24 1.03 6 1.78
21 0.445 0.270 0.724- 33 1.34 27 1.75 32 1.88 30 1.96 29 1.98 22 2.41 11 2.44
22 0.152 0.267 0.803- 33 1.53 4 2.00 27 2.10 2 2.14 30 2.17 32 2.17 21 2.41
23 0.294 0.797 0.528- 13 1.91
24 0.417 0.718 0.950- 20 1.03 6 1.77
25 0.742 0.706 0.714-
26 0.310 0.341 0.350- 3 2.22
27 0.294 0.333 0.686- 30 0.28 21 1.75 22 2.10 33 2.11 4 2.30 11 2.58
28 0.158 0.543 0.452-
29 0.481 0.200 0.855- 32 1.03 31 1.65 33 1.91 21 1.98 9 2.32
30 0.282 0.345 0.695- 27 0.28 21 1.96 22 2.17 4 2.24 14 2.61 11 2.63
31 0.660 0.217 0.935- 9 1.52 29 1.65 32 2.12 2 2.19
32 0.398 0.238 0.885- 29 1.03 33 1.70 21 1.88 31 2.12 22 2.17
33 0.305 0.230 0.743- 21 1.34 22 1.53 32 1.70 29 1.91 27 2.11
34 0.863 0.256 0.767-
35 0.779 0.331 0.573-
-----------------------------------------------------------------------------
| |
| 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)
0.018097110 0.014105870 0.009203660
0.942466680 0.227839240 0.913106320
0.590845570 0.361519970 0.384987700
0.994302530 0.327356820 0.703953500
0.227362550 0.129990150 0.448821790
0.433287100 0.681829910 0.099294150
0.815584020 0.755933350 0.470891730
0.776444000 0.001943220 0.445947570
0.642252500 0.153832180 0.014784300
0.462950510 0.586822220 0.283222760
0.616042090 0.367817360 0.658294590
0.673518080 0.392325050 0.115464940
0.233867210 0.754501020 0.375601360
0.954157240 0.377798080 0.722550360
0.919637550 0.440757270 0.306693690
0.271990530 0.384585980 0.996956730
0.702679270 0.002446770 0.675113200
0.038631790 0.828941730 0.028347280
0.856286850 0.370129660 0.243000660
0.534650700 0.692848400 0.953164550
0.445326900 0.269666020 0.724427940
0.151624330 0.267367550 0.802856590
0.293616120 0.797134860 0.528194260
0.417068710 0.718474620 0.950254680
0.741838360 0.705806290 0.714479350
0.310338520 0.341030490 0.350471520
0.293603480 0.332562620 0.686281900
0.157910050 0.543004870 0.451971630
0.481197800 0.200336740 0.854898750
0.282395190 0.345034700 0.695457230
0.660290730 0.216927950 0.934552160
0.398264030 0.238103320 0.884810690
0.304797100 0.230032850 0.742835910
0.863377100 0.256388120 0.767418930
0.779434640 0.331294610 0.572634710
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)
0.01809711 0.01410587 0.00920366
0.94246668 0.22783924 0.91310632
0.59084557 0.36151997 0.38498770
0.99430253 0.32735682 0.70395350
0.22736255 0.12999015 0.44882179
0.43328710 0.68182991 0.09929415
0.81558402 0.75593335 0.47089173
0.77644400 0.00194322 0.44594757
0.64225250 0.15383218 0.01478430
0.46295051 0.58682222 0.28322276
0.61604209 0.36781736 0.65829459
0.67351808 0.39232505 0.11546494
0.23386721 0.75450102 0.37560136
0.95415724 0.37779808 0.72255036
0.91963755 0.44075727 0.30669369
0.27199053 0.38458598 0.99695673
0.70267927 0.00244677 0.67511320
0.03863179 0.82894173 0.02834728
0.85628685 0.37012966 0.24300066
0.53465070 0.69284840 0.95316455
0.44532690 0.26966602 0.72442794
0.15162433 0.26736755 0.80285659
0.29361612 0.79713486 0.52819426
0.41706871 0.71847462 0.95025468
0.74183836 0.70580629 0.71447935
0.31033852 0.34103049 0.35047152
0.29360348 0.33256262 0.68628190
0.15791005 0.54300487 0.45197163
0.48119780 0.20033674 0.85489875
0.28239519 0.34503470 0.69545723
0.66029073 0.21692795 0.93455216
0.39826403 0.23810332 0.88481069
0.30479710 0.23003285 0.74283591
0.86337710 0.25638812 0.76741893
0.77943464 0.33129461 0.57263471
position of ions in cartesian coordinates (Angst):
0.13867996 0.27736513 0.09974246
7.22221642 4.48002576 9.89557060
4.52770869 7.10860332 4.17221180
7.61943972 6.43684989 7.62892711
1.74230196 2.55600932 4.86399843
3.32032238 13.40688970 1.07607652
6.24990190 14.86399305 5.10317611
5.94996802 0.03820973 4.83284976
4.92164513 3.02481754 0.16022130
3.54763605 11.53874399 3.06935869
4.72079214 7.23242953 7.13410963
5.16123640 7.71432669 1.25132358
1.79214782 14.83582901 4.07048959
7.31180235 7.42868143 7.83046611
7.04727451 8.66665428 3.32371926
2.08429063 7.56215258 10.80427929
5.38470151 0.04811108 7.31637728
0.29603927 16.29956413 0.30720684
6.56181176 7.27789652 2.63346133
4.09708178 13.62354737 10.32969205
3.41258457 5.30246992 7.85081394
1.16191240 5.25727487 8.70076561
2.25000969 15.67414247 5.72417853
3.19603923 14.12743830 10.29815703
5.68478154 13.87833966 7.74299848
2.37815511 6.70571663 3.79815098
2.24991283 6.53921205 7.43741538
1.21008050 10.67715906 4.89813407
3.68746686 3.93924135 9.26476003
2.16402258 6.78445181 7.53685082
5.05987389 4.26547597 10.12798474
3.05193709 4.68184939 9.58892350
2.33569066 4.52315893 8.05030589
6.61614506 5.04138524 8.31671847
5.97288559 6.51427905 6.20579124
--------------------------------------------------------------------------------------------------------
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 1354
Maximum index for augmentation-charges 1051 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.151
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 4x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1456
total energy-change (2. order) : 0.1504120E+04 (-0.3904662E+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 = 1914.94007504
-Hartree energ DENC = -4211.71339712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.27765985
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.01287224
eigenvalues EBANDS = -256.09789268
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1504.12038793 eV
energy without entropy = 1504.10751570 energy(sigma->0) = 1504.11609719
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.7235699E+03 (-0.6917045E+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 = 1914.94007504
-Hartree energ DENC = -4211.71339712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.27765985
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.00405082
eigenvalues EBANDS = -979.65892437
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 780.55053482 eV
energy without entropy = 780.54648400 energy(sigma->0) = 780.54918455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2616
total energy-change (2. order) :-0.1776398E+03 (-0.1722655E+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 = 1914.94007504
-Hartree energ DENC = -4211.71339712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.27765985
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.00966321
eigenvalues EBANDS = -1157.28498655
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 602.91075860 eV
energy without entropy = 602.92042182 energy(sigma->0) = 602.91397968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.2287316E+02 (-0.2226689E+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 = 1914.94007504
-Hartree energ DENC = -4211.71339712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.27765985
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.04349417
eigenvalues EBANDS = -1180.21130818
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 580.03759437 eV
energy without entropy = 579.99410020 energy(sigma->0) = 580.02309631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.1212631E+01 (-0.1194611E+01)
number of electron 136.0000046 magnetization 0.0929916
augmentation part -8.4402048 magnetization 0.0806760
Broyden mixing:
rms(total) = 0.12444E+03 rms(broyden)= 0.12444E+03
rms(prec ) = 0.12453E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1914.94007504
-Hartree energ DENC = -4211.71339712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.27765985
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.05063975
eigenvalues EBANDS = -1181.43108524
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 578.82496288 eV
energy without entropy = 578.77432313 energy(sigma->0) = 578.80808296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2664
total energy-change (2. order) :-0.3675038E+01 (-0.1717525E+03)
number of electron 136.0000022 magnetization 0.1291605
augmentation part -7.4985786 magnetization -0.2910410
Broyden mixing:
rms(total) = 0.31325E+02 rms(broyden)= 0.31325E+02
rms(prec ) = 0.32104E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8027
0.8027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1914.94007504
-Hartree energ DENC = -4717.57441059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.41184083
PAW double counting = 1888832.50580201 -1888277.49740177
entropy T*S EENTRO = -0.00825825
eigenvalues EBANDS = -682.89182793
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 575.14992537 eV
energy without entropy = 575.15818362 energy(sigma->0) = 575.15267812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2464
total energy-change (2. order) : 0.1318170E+02 (-0.2127542E+03)
number of electron 136.0000027 magnetization 0.1286550
augmentation part -7.4129288 magnetization 0.0264308
Broyden mixing:
rms(total) = 0.25327E+02 rms(broyden)= 0.25327E+02
rms(prec ) = 0.26229E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6958
0.9720 0.4196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1914.94007504
-Hartree energ DENC = -4279.24290865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.87813995
PAW double counting = 1172696.12325939 -1172141.23294891
entropy T*S EENTRO = -0.00045645
eigenvalues EBANDS = -1107.46504094
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 588.33162723 eV
energy without entropy = 588.33208368 energy(sigma->0) = 588.33177938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.1141180E+03 (-0.4738474E+02)
number of electron 136.0000028 magnetization 0.1272376
augmentation part -7.5290400 magnetization -0.0971598
Broyden mixing:
rms(total) = 0.27091E+02 rms(broyden)= 0.27091E+02
rms(prec ) = 0.27194E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4730
0.9438 0.4136 0.0617
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1914.94007504
-Hartree energ DENC = -4458.78157268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.05879014
PAW double counting = 1402634.62269235 -1402080.26419832
entropy T*S EENTRO = -0.03660623
eigenvalues EBANDS = -814.05974968
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 702.44963802 eV
energy without entropy = 702.48624426 energy(sigma->0) = 702.46184010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) :-0.1795285E+02 (-0.1296455E+02)
number of electron 136.0000030 magnetization 0.1268987
augmentation part -7.8093807 magnetization -0.1137460
Broyden mixing:
rms(total) = 0.26094E+02 rms(broyden)= 0.26094E+02
rms(prec ) = 0.26156E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3857
0.9424 0.4190 0.1320 0.0494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1914.94007504
-Hartree energ DENC = -4452.32509433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.19372039
PAW double counting = 1375526.32784438 -1374971.88859272
entropy T*S EENTRO = -0.03632546
eigenvalues EBANDS = -838.41518166
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 684.49679255 eV
energy without entropy = 684.53311802 energy(sigma->0) = 684.50890104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.2939497E+01 (-0.1403146E+01)
number of electron 136.0000029 magnetization 0.1292426
augmentation part -7.7963693 magnetization -0.1090510
Broyden mixing:
rms(total) = 0.27770E+02 rms(broyden)= 0.27770E+02
rms(prec ) = 0.27856E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5474
0.9134 0.5691 0.5691 0.4696 0.2159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1914.94007504
-Hartree energ DENC = -4448.47129290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.15325797
PAW double counting = 1348095.11124792 -1347540.70392274
entropy T*S EENTRO = -0.05240832
eigenvalues EBANDS = -845.20093319
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 681.55729554 eV
energy without entropy = 681.60970386 energy(sigma->0) = 681.57476498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.1473139E+02 (-0.6235738E+01)
number of electron 136.0000028 magnetization 0.0835508
augmentation part -7.8222545 magnetization 0.0751268
Broyden mixing:
rms(total) = 0.24426E+02 rms(broyden)= 0.24426E+02
rms(prec ) = 0.24597E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5957
0.8357 0.8357 0.9098 0.5121 0.2404 0.2404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1914.94007504
-Hartree energ DENC = -4471.29545346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.02661445
PAW double counting = 1434416.65441982 -1433862.28031754
entropy T*S EENTRO = -0.05252539
eigenvalues EBANDS = -837.20146849
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 666.82590323 eV
energy without entropy = 666.87842862 energy(sigma->0) = 666.84341169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.2419750E+01 (-0.2196527E+02)
number of electron 136.0000032 magnetization -0.1328849
augmentation part -7.8692942 magnetization 0.7710587
Broyden mixing:
rms(total) = 0.13318E+02 rms(broyden)= 0.13317E+02
rms(prec ) = 0.13603E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6914
1.6730 0.9762 0.5716 0.5716 0.3599 0.3599 0.3276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1914.94007504
-Hartree energ DENC = -4524.82537315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -266.86408161
PAW double counting = 1742197.22645960 -1741643.04593568
entropy T*S EENTRO = -0.02635376
eigenvalues EBANDS = -793.08642446
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 664.40615368 eV
energy without entropy = 664.43250744 energy(sigma->0) = 664.41493827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2360
total energy-change (2. order) :-0.3795880E+03 (-0.3399041E+03)
number of electron 136.0000032 magnetization -0.1328845
augmentation part -8.4664599 magnetization 0.9249275
Broyden mixing:
rms(total) = 0.11817E+04 rms(broyden)= 0.11817E+04
rms(prec ) = 0.11817E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6051
1.6741 0.9756 0.5716 0.5716 0.3598 0.3598 0.3277 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1914.94007504
-Hartree energ DENC = -4540.12179011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -245.40516665
PAW double counting = 2210087.16468516 -2209533.92603303
entropy T*S EENTRO = -0.06214086
eigenvalues EBANDS = -1177.85926501
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 284.81815224 eV
energy without entropy = 284.88029310 energy(sigma->0) = 284.83886586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.3597928E+03 (-0.7302836E+02)
number of electron 136.0000033 magnetization -0.1327810
augmentation part -8.5084154 magnetization 0.0487695
Broyden mixing:
rms(total) = 0.96390E+03 rms(broyden)= 0.96390E+03
rms(prec ) = 0.96391E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5384
1.6801 0.9758 0.5712 0.5712 0.3597 0.3597 0.3280 0.0002 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1914.94007504
-Hartree energ DENC = -4540.16095167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -238.51498190
PAW double counting = 2210037.91187460 -2209484.49129242
entropy T*S EENTRO = -0.06957983
eigenvalues EBANDS = -825.09202922
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 644.61090230 eV
energy without entropy = 644.68048213 energy(sigma->0) = 644.63409557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2248
total energy-change (2. order) :-0.1606796E+04 (-0.7175502E+03)
number of electron 136.0000031 magnetization -0.1346673
augmentation part -8.5572991 magnetization 2.6566813
Broyden mixing:
rms(total) = 0.13875E+04 rms(broyden)= 0.13875E+04
rms(prec ) = 0.13875E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4847
1.6809 0.9750 0.5717 0.5717 0.3596 0.3596 0.3277 0.0002 0.0002 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1914.94007504
-Hartree energ DENC = -4540.14505503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -241.91754724
PAW double counting = 2209803.08702118 -2209250.24630622
entropy T*S EENTRO = -0.04609099
eigenvalues EBANDS = -2427.94466641
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -962.18478198 eV
energy without entropy = -962.13869099 energy(sigma->0) = -962.16941831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) :-0.3723117E+03 (-0.2310431E+03)
number of electron 136.0000032 magnetization -0.1307030
augmentation part -8.6046825 magnetization -1.6235607
Broyden mixing:
rms(total) = 0.14903E+04 rms(broyden)= 0.14903E+04
rms(prec ) = 0.14904E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4412
1.6856 0.9733 0.5720 0.5720 0.3595 0.3595 0.3278 0.0014 0.0014 0.0008
0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1914.94007504
-Hartree energ DENC = -4540.15292266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -236.16877847
PAW double counting = 2209257.74036611 -2208704.94728640
entropy T*S EENTRO = -0.05384724
eigenvalues EBANDS = -2805.94189771
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1334.49650364 eV
energy without entropy = -1334.44265639 energy(sigma->0) = -1334.47855456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.5240072E+05 (-0.3217214E+03)
number of electron 136.0000032 magnetization -0.1263933
augmentation part -8.6325570 magnetization -2.7224781
Broyden mixing:
rms(total) = 0.14915E+04 rms(broyden)= 0.14915E+04
rms(prec ) = 0.14915E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4093
1.6415 1.0881 0.5364 0.5364 0.4105 0.3354 0.3354 0.0096 0.0088 0.0088
0.0010 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1914.94007504
-Hartree energ DENC = -4540.34278200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -229.43706282
PAW double counting = 2207868.99839343 -2207331.03207808
entropy T*S EENTRO = -0.05258029
eigenvalues EBANDS = -55198.37328164
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -53735.21152867 eV
energy without entropy = -53735.15894838 energy(sigma->0) = -53735.19400191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) : 0.5441545E+05 (-0.2517142E+03)
number of electron 136.0000035 magnetization -0.3024768
augmentation part -8.0242377 magnetization 1.5134678
Broyden mixing:
rms(total) = 0.17710E+02 rms(broyden)= 0.17669E+02
rms(prec ) = 0.18027E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4400
2.1729 0.9852 0.6201 0.5110 0.5110 0.3549 0.2750 0.2750 0.0046 0.0048
0.0048 0.0010 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1914.94007504
-Hartree energ DENC = -4540.66191412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -227.09914610
PAW double counting = 2208325.33253157 -2207771.85631916
entropy T*S EENTRO = -0.07988954
eigenvalues EBANDS = -800.42494831
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 680.23817707 eV
energy without entropy = 680.31806660 energy(sigma->0) = 680.26480691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.7498808E+02 (-0.1222395E+02)
number of electron 136.0000036 magnetization -0.3014821
augmentation part -8.0014532 magnetization 1.2735847
Broyden mixing:
rms(total) = 0.16734E+02 rms(broyden)= 0.16732E+02
rms(prec ) = 0.17855E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4478
2.1924 1.0222 0.5580 0.5580 0.5869 0.4513 0.2971 0.2971 0.2917 0.0047
0.0047 0.0047 0.0010 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1914.94007504
-Hartree energ DENC = -4586.42835978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.42332736
PAW double counting = 2504033.93012874 -2503480.65095269
entropy T*S EENTRO = -0.01599404
eigenvalues EBANDS = -799.18925565
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 605.25010196 eV
energy without entropy = 605.26609600 energy(sigma->0) = 605.25543331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.2392432E+02 (-0.5075277E+01)
number of electron 136.0000035 magnetization -0.3346485
augmentation part -8.0989875 magnetization 1.0811234
Broyden mixing:
rms(total) = 0.14689E+02 rms(broyden)= 0.14689E+02
rms(prec ) = 0.15598E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4670
2.2971 1.0177 0.6545 0.6545 0.6071 0.4160 0.4160 0.3445 0.2912 0.2912
0.0047 0.0047 0.0047 0.0010 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1914.94007504
-Hartree energ DENC = -4547.26181595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.51682242
PAW double counting = 2469634.22920241 -2469080.84448604
entropy T*S EENTRO = -0.04675719
eigenvalues EBANDS = -806.41275988
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 629.17442366 eV
energy without entropy = 629.22118086 energy(sigma->0) = 629.19000939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.1658220E+02 (-0.3390339E+01)
number of electron 136.0000036 magnetization -0.3440776
augmentation part -8.0632578 magnetization 0.4890609
Broyden mixing:
rms(total) = 0.12565E+02 rms(broyden)= 0.12565E+02
rms(prec ) = 0.13366E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5182
2.3983 0.8849 0.8849 0.9616 0.7195 0.5227 0.5227 0.4754 0.3150 0.2953
0.2953 0.0047 0.0047 0.0047 0.0010 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1914.94007504
-Hartree energ DENC = -4528.36016372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.94584807
PAW double counting = 2471264.69222079 -2470711.51011416
entropy T*S EENTRO = -0.04188758
eigenvalues EBANDS = -808.10544576
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 645.75662423 eV
energy without entropy = 645.79851182 energy(sigma->0) = 645.77058676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) : 0.5728695E+01 (-0.3940850E+01)
number of electron 136.0000034 magnetization -0.3437218
augmentation part -8.0528804 magnetization 0.3391072
Broyden mixing:
rms(total) = 0.11381E+02 rms(broyden)= 0.11381E+02
rms(prec ) = 0.12114E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5415
2.4908 1.0262 1.0262 0.9738 0.5657 0.5657 0.7058 0.4547 0.4547 0.2989
0.2989 0.3295 0.0047 0.0047 0.0047 0.0010 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1914.94007504
-Hartree energ DENC = -4518.04649321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -267.16339499
PAW double counting = 2481570.13488394 -2481017.09329779
entropy T*S EENTRO = -0.00450293
eigenvalues EBANDS = -811.36973808
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 651.48531969 eV
energy without entropy = 651.48982262 energy(sigma->0) = 651.48682066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.8130107E+01 (-0.1483700E+01)
number of electron 136.0000034 magnetization -0.3235152
augmentation part -8.0406334 magnetization -0.0541021
Broyden mixing:
rms(total) = 0.10995E+02 rms(broyden)= 0.10995E+02
rms(prec ) = 0.11671E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5806
2.5977 1.2310 1.2310 1.0435 0.6322 0.6322 0.6859 0.5336 0.5336 0.2958
0.2958 0.3180 0.4046 0.0047 0.0047 0.0047 0.0010 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1914.94007504
-Hartree energ DENC = -4516.18688662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -266.27872864
PAW double counting = 2489281.94469646 -2488728.97325579
entropy T*S EENTRO = 0.00831462
eigenvalues EBANDS = -805.92657573
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 659.61542703 eV
energy without entropy = 659.60711241 energy(sigma->0) = 659.61265549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.1519529E+02 (-0.2428296E+01)
number of electron 136.0000034 magnetization -0.3350988
augmentation part -8.0357985 magnetization 0.3745115
Broyden mixing:
rms(total) = 0.93944E+01 rms(broyden)= 0.93944E+01
rms(prec ) = 0.98929E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5715
2.5893 1.2626 1.2626 1.0288 0.6529 0.6529 0.7865 0.5022 0.5022 0.4066
0.2960 0.2960 0.3027 0.3027 0.0047 0.0047 0.0047 0.0010 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1914.94007504
-Hartree energ DENC = -4504.06502525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -261.89421238
PAW double counting = 2514848.14951235 -2514295.29761507
entropy T*S EENTRO = 0.00731909
eigenvalues EBANDS = -807.11712496
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 674.81071652 eV
energy without entropy = 674.80339743 energy(sigma->0) = 674.80827682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.1122664E+01 (-0.3571490E+00)
number of electron 136.0000033 magnetization -0.3910330
augmentation part -8.0245875 magnetization 0.4960078
Broyden mixing:
rms(total) = 0.98310E+01 rms(broyden)= 0.98310E+01
rms(prec ) = 0.10382E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5651
2.5780 1.2884 1.2884 1.0194 0.6936 0.6936 0.8103 0.5158 0.5158 0.2990
0.2990 0.4074 0.3344 0.3344 0.2101 0.0047 0.0047 0.0047 0.0010 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1914.94007504
-Hartree energ DENC = -4506.55396249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -261.27447520
PAW double counting = 2528006.71019744 -2527453.87537146
entropy T*S EENTRO = -0.01131382
eigenvalues EBANDS = -806.33488503
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 673.68805217 eV
energy without entropy = 673.69936599 energy(sigma->0) = 673.69182344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.2079569E+01 (-0.1820411E+00)
number of electron 136.0000033 magnetization -0.5654505
augmentation part -8.0194174 magnetization 0.6529177
Broyden mixing:
rms(total) = 0.95505E+01 rms(broyden)= 0.95505E+01
rms(prec ) = 0.10088E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6139
2.6163 1.5258 1.5258 1.0272 0.8661 0.8661 0.7282 0.5788 0.5788 0.4934
0.4934 0.2964 0.2964 0.3723 0.3082 0.3037 0.0047 0.0047 0.0047 0.0010
0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1914.94007504
-Hartree energ DENC = -4504.22282392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -260.61209706
PAW double counting = 2525907.07091607 -2525354.24526305
entropy T*S EENTRO = -0.02084586
eigenvalues EBANDS = -807.23012777
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 675.76762115 eV
energy without entropy = 675.78846701 energy(sigma->0) = 675.77456977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.6095588E+01 (-0.8693096E+00)
number of electron 136.0000033 magnetization -0.7114656
augmentation part -8.0027355 magnetization 1.1321268
Broyden mixing:
rms(total) = 0.88704E+01 rms(broyden)= 0.88704E+01
rms(prec ) = 0.93558E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6391
2.5581 1.7132 1.7132 0.9478 0.9478 1.1298 0.6105 0.6105 0.7480 0.5371
0.5371 0.2973 0.2973 0.4122 0.3125 0.3358 0.3358 0.0047 0.0047 0.0047
0.0010 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1914.94007504
-Hartree energ DENC = -4500.43749943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.84574202
PAW double counting = 2527173.28992272 -2526620.50379815
entropy T*S EENTRO = -0.02644888
eigenvalues EBANDS = -807.64108763
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 681.86320935 eV
energy without entropy = 681.88965822 energy(sigma->0) = 681.87202564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.3434289E+01 (-0.3995807E+00)
number of electron 136.0000033 magnetization -0.6984319
augmentation part -7.9843701 magnetization 1.5073325
Broyden mixing:
rms(total) = 0.83185E+01 rms(broyden)= 0.83185E+01
rms(prec ) = 0.87678E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6115
2.5585 1.7133 1.7133 1.1292 0.9477 0.9477 0.7480 0.6105 0.6105 0.5367
0.5367 0.4117 0.2973 0.2973 0.3125 0.3355 0.3355 0.0047 0.0047 0.0047
0.0064 0.0010 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1914.94007504
-Hartree energ DENC = -4499.00136043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.78428086
PAW double counting = 2533039.34225392 -2532486.58925062
entropy T*S EENTRO = -0.00900924
eigenvalues EBANDS = -807.68871689
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 685.29749861 eV
energy without entropy = 685.30650785 energy(sigma->0) = 685.30050169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.8144390E+00 (-0.3912114E-01)
number of electron 136.0000033 magnetization -1.0381306
augmentation part -7.9825760 magnetization 1.2732321
Broyden mixing:
rms(total) = 0.80929E+01 rms(broyden)= 0.80929E+01
rms(prec ) = 0.85394E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6649
2.4080 1.9596 1.9596 1.3072 1.0451 1.0451 0.7030 0.7030 0.5867 0.5867
0.6759 0.5311 0.5311 0.2969 0.2969 0.3663 0.3093 0.3159 0.3159 0.0047
0.0047 0.0047 0.0010 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1914.94007504
-Hartree energ DENC = -4497.87790013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.55058812
PAW double counting = 2530133.66897412 -2529580.91374863
entropy T*S EENTRO = -0.00690211
eigenvalues EBANDS = -808.23576024
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 686.11193763 eV
energy without entropy = 686.11883974 energy(sigma->0) = 686.11423833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) : 0.3350717E+01 (-0.1170925E+01)
number of electron 136.0000033 magnetization -1.1230343
augmentation part -7.8323808 magnetization 1.4025660
Broyden mixing:
rms(total) = 0.74442E+01 rms(broyden)= 0.74442E+01
rms(prec ) = 0.79799E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6722
2.4341 2.1417 2.1417 1.2885 1.0736 1.0736 0.7535 0.7535 0.7060 0.5976
0.5976 0.5288 0.5288 0.2970 0.2970 0.3627 0.3423 0.3423 0.3073 0.2228
0.0047 0.0047 0.0047 0.0010 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1914.94007504
-Hartree energ DENC = -4502.07087871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -251.38281694
PAW double counting = 2531046.36213481 -2530493.69679704
entropy T*S EENTRO = 0.01480645
eigenvalues EBANDS = -804.79165702
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 689.46265430 eV
energy without entropy = 689.44784785 energy(sigma->0) = 689.45771881
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) : 0.1793430E+01 (-0.1455151E+00)
number of electron 136.0000033 magnetization -1.2289560
augmentation part -7.8253330 magnetization 1.4009420
Broyden mixing:
rms(total) = 0.71819E+01 rms(broyden)= 0.71819E+01
rms(prec ) = 0.77248E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6692
2.4405 2.1557 2.1557 1.1046 1.1046 1.2284 0.8157 0.8157 0.7287 0.5995
0.5995 0.5214 0.5214 0.2967 0.2967 0.3697 0.3331 0.3331 0.3068 0.3289
0.3289 0.0047 0.0047 0.0047 0.0010 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1914.94007504
-Hartree energ DENC = -4501.94789020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -250.05033604
PAW double counting = 2535038.55205279 -2534485.91557177
entropy T*S EENTRO = 0.01990088
eigenvalues EBANDS = -804.42993376
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 691.25608464 eV
energy without entropy = 691.23618376 energy(sigma->0) = 691.24945101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.3921087E+01 (-0.1188910E+00)
number of electron 136.0000033 magnetization -1.3222858
augmentation part -7.8059011 magnetization 1.4876600
Broyden mixing:
rms(total) = 0.69726E+01 rms(broyden)= 0.69726E+01
rms(prec ) = 0.75089E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6920
2.4709 2.2638 2.2638 1.2273 1.2273 1.1560 0.8681 0.8681 0.6104 0.6104
0.7122 0.5533 0.5533 0.5227 0.5227 0.2970 0.2970 0.3745 0.3430 0.3430
0.3038 0.2798 0.0047 0.0047 0.0047 0.0010 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1914.94007504
-Hartree energ DENC = -4503.15586697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -248.23300637
PAW double counting = 2541880.14985789 -2541327.57446053
entropy T*S EENTRO = 0.03250662
eigenvalues EBANDS = -801.06972145
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 695.17717193 eV
energy without entropy = 695.14466532 energy(sigma->0) = 695.16633639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) : 0.2773275E+01 (-0.1216877E+00)
number of electron 136.0000033 magnetization -1.4080263
augmentation part -7.8073607 magnetization 1.5484721
Broyden mixing:
rms(total) = 0.66250E+01 rms(broyden)= 0.66250E+01
rms(prec ) = 0.71175E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7264
2.4765 2.4765 2.3328 1.3546 1.3546 1.3268 0.9468 0.9468 0.6880 0.6880
0.6291 0.6291 0.7213 0.5172 0.5172 0.2970 0.2970 0.4062 0.4062 0.3770
0.3170 0.3094 0.3094 0.0047 0.0047 0.0047 0.0010 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1914.94007504
-Hartree energ DENC = -4502.92652432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -248.13805916
PAW double counting = 2543303.17911014 -2542750.66933988
entropy T*S EENTRO = 0.00889787
eigenvalues EBANDS = -798.53150057
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 697.95044682 eV
energy without entropy = 697.94154895 energy(sigma->0) = 697.94748087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) :-0.6898905E+00 (-0.4404690E+00)
number of electron 136.0000033 magnetization -1.5718413
augmentation part -7.8797745 magnetization 1.6452320
Broyden mixing:
rms(total) = 0.64225E+01 rms(broyden)= 0.64225E+01
rms(prec ) = 0.68254E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7223
2.5963 2.5963 2.3195 1.3632 1.3632 1.4004 0.9701 0.9701 0.7152 0.7152
0.7096 0.6204 0.6204 0.5180 0.5180 0.4047 0.4047 0.2970 0.2970 0.3810
0.3080 0.3166 0.3166 0.2110 0.0047 0.0047 0.0047 0.0010 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1914.94007504
-Hartree energ DENC = -4507.72948540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -250.73997137
PAW double counting = 2529406.84771735 -2528854.41083476
entropy T*S EENTRO = 0.03613691
eigenvalues EBANDS = -791.77086909
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 697.26055637 eV
energy without entropy = 697.22441946 energy(sigma->0) = 697.24851073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) : 0.2240820E+01 (-0.1455989E+00)
number of electron 136.0000033 magnetization -1.7321359
augmentation part -7.8504277 magnetization 1.4271933
Broyden mixing:
rms(total) = 0.59440E+01 rms(broyden)= 0.59440E+01
rms(prec ) = 0.63532E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7294
2.7265 2.7265 2.3999 1.3865 1.3865 1.4024 0.9989 0.9989 0.7407 0.7407
0.7261 0.6091 0.6091 0.4695 0.4695 0.4736 0.4736 0.2970 0.2970 0.3208
0.3208 0.3550 0.3172 0.3172 0.3036 0.0047 0.0047 0.0047 0.0010 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1914.94007504
-Hartree energ DENC = -4506.74447046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -249.30928834
PAW double counting = 2527702.87305735 -2527150.49081511
entropy T*S EENTRO = 0.01138463
eigenvalues EBANDS = -791.86635478
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 699.50137603 eV
energy without entropy = 699.48999141 energy(sigma->0) = 699.49758116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.6796115E+00 (-0.1403398E+00)
number of electron 136.0000033 magnetization -1.7257453
augmentation part -7.8082008 magnetization 1.2575189
Broyden mixing:
rms(total) = 0.55409E+01 rms(broyden)= 0.55409E+01
rms(prec ) = 0.59822E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7531
2.9689 2.9689 2.3043 1.4709 1.4709 1.2422 1.0175 1.0175 0.7348 0.7348
0.7357 0.6492 0.6492 0.6328 0.6328 0.5461 0.5461 0.2970 0.2970 0.3893
0.3893 0.4044 0.3221 0.3221 0.3098 0.2758 0.0047 0.0047 0.0047 0.0010
0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1914.94007504
-Hartree energ DENC = -4507.30234871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -248.85012889
PAW double counting = 2526050.95094537 -2525498.62545444
entropy T*S EENTRO = 0.01052211
eigenvalues EBANDS = -791.03041066
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 700.18098751 eV
energy without entropy = 700.17046540 energy(sigma->0) = 700.17748014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) :-0.1145278E+01 (-0.1495693E+00)
number of electron 136.0000032 magnetization -1.8138981
augmentation part -7.8459986 magnetization 1.3404606
Broyden mixing:
rms(total) = 0.53061E+01 rms(broyden)= 0.53061E+01
rms(prec ) = 0.57013E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7679
3.2688 3.2688 2.2748 1.5565 1.5565 1.0596 1.0596 1.1285 0.7872 0.7872
0.6486 0.6486 0.6800 0.6800 0.7575 0.5556 0.5556 0.2970 0.2970 0.4036
0.3841 0.3841 0.3244 0.3244 0.3061 0.2812 0.2812 0.0047 0.0047 0.0047
0.0010 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1914.94007504
-Hartree energ DENC = -4505.62600790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -251.06527051
PAW double counting = 2518027.62228013 -2517475.30907320
entropy T*S EENTRO = 0.01609827
eigenvalues EBANDS = -791.63018031
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 699.03570922 eV
energy without entropy = 699.01961095 energy(sigma->0) = 699.03034313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.4638356E-01 (-0.1025065E+00)
number of electron 136.0000032 magnetization -1.8890809
augmentation part -7.8476931 magnetization 1.4330334
Broyden mixing:
rms(total) = 0.49932E+01 rms(broyden)= 0.49932E+01
rms(prec ) = 0.53701E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7722
3.2300 3.2300 2.1263 1.6213 1.6213 1.3108 1.0917 1.0917 0.8488 0.8488
0.7087 0.7087 0.7317 0.6302 0.6302 0.5427 0.5427 0.4723 0.4723 0.2970
0.2970 0.3988 0.3988 0.3886 0.3196 0.3196 0.3116 0.2760 0.0047 0.0047
0.0047 0.0010 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1914.94007504
-Hartree energ DENC = -4505.59383299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.02607245
PAW double counting = 2512192.88645623 -2511640.61372002
entropy T*S EENTRO = 0.01250097
eigenvalues EBANDS = -790.70386882
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 698.98932565 eV
energy without entropy = 698.97682468 energy(sigma->0) = 698.98515866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.9713669E-01 (-0.7534100E-01)
number of electron 136.0000032 magnetization -1.9458959
augmentation part -7.8497292 magnetization 1.5833710
Broyden mixing:
rms(total) = 0.47884E+01 rms(broyden)= 0.47884E+01
rms(prec ) = 0.51482E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7801
3.2929 3.2929 2.1191 1.7183 1.7183 1.3587 1.1306 1.1306 0.9121 0.9121
0.7141 0.7141 0.7318 0.5973 0.5973 0.5783 0.5783 0.5485 0.5485 0.2970
0.2970 0.3937 0.3937 0.3936 0.3212 0.3212 0.3062 0.3062 0.2834 0.0047
0.0047 0.0047 0.0010 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1914.94007504
-Hartree energ DENC = -4505.88991953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.51348729
PAW double counting = 2508336.84732942 -2507784.59355655
entropy T*S EENTRO = 0.01170811
eigenvalues EBANDS = -789.99774794
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 698.89218896 eV
energy without entropy = 698.88048084 energy(sigma->0) = 698.88828625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) :-0.7538075E+00 (-0.5977189E-01)
number of electron 136.0000032 magnetization -2.1327488
augmentation part -7.8564294 magnetization 1.5406425
Broyden mixing:
rms(total) = 0.46794E+01 rms(broyden)= 0.46794E+01
rms(prec ) = 0.50222E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8318
3.7136 3.7136 2.1830 1.9143 1.9143 1.2679 1.2679 1.3306 0.9968 0.9968
0.7457 0.7457 0.6286 0.6286 0.7145 0.6502 0.6502 0.5478 0.5478 0.4633
0.4633 0.2970 0.2970 0.4008 0.4008 0.3873 0.3202 0.3202 0.3121 0.2775
0.0047 0.0047 0.0047 0.0010 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1914.94007504
-Hartree energ DENC = -4505.84621443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.60056943
PAW double counting = 2506060.76155798 -2505508.51718587
entropy T*S EENTRO = 0.00869583
eigenvalues EBANDS = -789.69576536
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 698.13838146 eV
energy without entropy = 698.12968563 energy(sigma->0) = 698.13548285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) :-0.1479499E+01 (-0.2664473E+00)
number of electron 136.0000032 magnetization -2.3462038
augmentation part -7.8549053 magnetization 1.4002279
Broyden mixing:
rms(total) = 0.43677E+01 rms(broyden)= 0.43677E+01
rms(prec ) = 0.46885E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8546
3.9734 3.9734 2.2076 1.9638 1.9638 1.3325 1.3325 1.3644 1.0319 1.0319
0.7739 0.7739 0.7106 0.7106 0.6322 0.6322 0.7460 0.5556 0.5556 0.5280
0.5280 0.2970 0.2970 0.4404 0.3926 0.3926 0.3771 0.3203 0.3203 0.3126
0.2777 0.0047 0.0047 0.0047 0.0010 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1914.94007504
-Hartree energ DENC = -4506.64864675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.79357825
PAW double counting = 2500276.75925405 -2499724.55708230
entropy T*S EENTRO = -0.01006125
eigenvalues EBANDS = -788.11886598
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 696.65888225 eV
energy without entropy = 696.66894350 energy(sigma->0) = 696.66223600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.3742352E+00 (-0.2571715E+00)
number of electron 136.0000032 magnetization -2.3488878
augmentation part -7.8429667 magnetization 1.3000816
Broyden mixing:
rms(total) = 0.38717E+01 rms(broyden)= 0.38717E+01
rms(prec ) = 0.41746E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8395
3.9934 3.9934 2.2062 1.9893 1.9893 1.3486 1.3486 1.3667 1.0365 1.0365
0.7788 0.7788 0.7113 0.7113 0.6325 0.6325 0.7496 0.5449 0.5449 0.5280
0.5280 0.2970 0.2970 0.4284 0.3914 0.3914 0.3715 0.3204 0.3204 0.3129
0.2778 0.1890 0.0047 0.0047 0.0047 0.0010 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1914.94007504
-Hartree energ DENC = -4508.14589035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.24054054
PAW double counting = 2496958.30047504 -2496406.17065400
entropy T*S EENTRO = -0.02351745
eigenvalues EBANDS = -785.71461801
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 697.03311743 eV
energy without entropy = 697.05663488 energy(sigma->0) = 697.04095658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1177790E+00 (-0.2038358E-01)
number of electron 136.0000031 magnetization -2.3434990
augmentation part -7.8437449 magnetization 1.3070882
Broyden mixing:
rms(total) = 0.37950E+01 rms(broyden)= 0.37950E+01
rms(prec ) = 0.41024E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8190
3.9300 3.9300 2.2182 1.9871 1.9871 1.3492 1.3492 1.4071 1.0360 1.0360
0.7815 0.7815 0.7022 0.7022 0.6333 0.6333 0.7401 0.5388 0.5388 0.5291
0.5291 0.2970 0.2970 0.4174 0.3889 0.3889 0.3417 0.3417 0.3162 0.3162
0.3091 0.2772 0.0748 0.0047 0.0047 0.0047 0.0010 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1914.94007504
-Hartree energ DENC = -4508.17460003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.31429040
PAW double counting = 2497042.67641115 -2496490.54704226
entropy T*S EENTRO = -0.02355984
eigenvalues EBANDS = -785.72944293
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 696.91533842 eV
energy without entropy = 696.93889826 energy(sigma->0) = 696.92319170
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.1749595E+00 (-0.2683512E-02)
number of electron 136.0000031 magnetization -2.2850660
augmentation part -7.8431348 magnetization 1.3602216
Broyden mixing:
rms(total) = 0.38027E+01 rms(broyden)= 0.38027E+01
rms(prec ) = 0.41136E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8170
3.8336 3.8336 2.4167 1.8659 1.8659 1.3434 1.3434 1.4290 1.0319 1.0319
0.6520 0.7819 0.7819 0.7419 0.6855 0.6855 0.6342 0.6342 0.5278 0.5278
0.5067 0.5067 0.3801 0.3801 0.4381 0.2970 0.2970 0.3935 0.3935 0.3760
0.3203 0.3203 0.3126 0.2777 0.0047 0.0047 0.0047 0.0010 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1914.94007504
-Hartree energ DENC = -4508.12126046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.02482097
PAW double counting = 2498550.81451432 -2497998.68520960
entropy T*S EENTRO = -0.02314821
eigenvalues EBANDS = -785.89763987
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 697.09029795 eV
energy without entropy = 697.11344616 energy(sigma->0) = 697.09801402
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 1592
total energy-change (2. order) :-0.5607538E+00 (-0.3893714E-01)
number of electron 136.0000032 magnetization -2.2683850
augmentation part -7.8463295 magnetization 1.3957488
Broyden mixing:
rms(total) = 0.39157E+01 rms(broyden)= 0.39157E+01
rms(prec ) = 0.42351E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8022
3.8404 3.8404 2.3899 1.8740 1.8740 1.3381 1.3381 1.4421 1.0294 1.0294
0.7785 0.7785 0.4034 0.4034 0.7398 0.6794 0.6794 0.6344 0.6344 0.5345
0.5345 0.4223 0.4223 0.4985 0.4985 0.4442 0.2970 0.2970 0.3940 0.3940
0.3776 0.3203 0.3203 0.3125 0.2776 0.0047 0.0047 0.0047 0.0010 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1914.94007504
-Hartree energ DENC = -4507.44201849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.17113474
PAW double counting = 2500300.43922027 -2499748.29334521
entropy T*S EENTRO = -0.01999359
eigenvalues EBANDS = -787.01104681
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 696.52954416 eV
energy without entropy = 696.54953775 energy(sigma->0) = 696.53620869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) : 0.1324885E-01 (-0.3935510E-01)
number of electron 136.0000032 magnetization -2.2791793
augmentation part -7.8473052 magnetization 1.4145512
Broyden mixing:
rms(total) = 0.40600E+01 rms(broyden)= 0.40600E+01
rms(prec ) = 0.43776E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8133
3.8007 3.8007 2.3769 1.8794 1.8794 1.1947 1.3494 1.3494 1.4405 1.0292
1.0292 0.7803 0.7803 0.7417 0.6377 0.6377 0.6661 0.6661 0.4058 0.4058
0.4923 0.4923 0.5390 0.5390 0.4867 0.4867 0.4505 0.2970 0.2970 0.3944
0.3944 0.3789 0.3203 0.3203 0.3125 0.2776 0.0047 0.0047 0.0047 0.0010
0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1914.94007504
-Hartree energ DENC = -4508.13469686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.03911952
PAW double counting = 2502669.64105772 -2502117.48270717
entropy T*S EENTRO = -0.01777275
eigenvalues EBANDS = -786.45183115
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 696.54279301 eV
energy without entropy = 696.56056575 energy(sigma->0) = 696.54871726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.8046883E-03 (-0.6681688E-02)
number of electron 136.0000032 magnetization -2.2543640
augmentation part -7.8471717 magnetization 1.4299856
Broyden mixing:
rms(total) = 0.40907E+01 rms(broyden)= 0.40907E+01
rms(prec ) = 0.44026E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7960
3.7692 3.7692 2.4083 1.8799 1.8799 1.3406 1.3406 1.4256 1.0274 1.0274
0.7146 0.7146 0.7772 0.7772 0.6376 0.6376 0.6681 0.6681 0.7258 0.3807
0.3807 0.4827 0.4827 0.5404 0.5404 0.4864 0.4864 0.4534 0.2970 0.2970
0.3945 0.3945 0.3793 0.3203 0.3203 0.3125 0.2776 0.0047 0.0047 0.0047
0.0010 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1914.94007504
-Hartree energ DENC = -4508.33635494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.12163671
PAW double counting = 2502874.60077640 -2502322.44535910
entropy T*S EENTRO = -0.01852880
eigenvalues EBANDS = -786.16477128
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 696.54198832 eV
energy without entropy = 696.56051712 energy(sigma->0) = 696.54816458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) :-0.2157492E+00 (-0.7191990E-01)
number of electron 136.0000032 magnetization -2.2527104
augmentation part -7.8453701 magnetization 1.4550813
Broyden mixing:
rms(total) = 0.41822E+01 rms(broyden)= 0.41822E+01
rms(prec ) = 0.45001E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8056
3.7375 3.7375 2.4453 1.8466 1.8466 1.3405 1.3405 1.1593 1.1593 1.4027
1.0255 1.0255 0.7768 0.7768 0.7298 0.6428 0.6428 0.6555 0.6555 0.5401
0.5401 0.4402 0.4402 0.5445 0.5445 0.4856 0.4856 0.4548 0.3943 0.3943
0.2970 0.2970 0.3793 0.3203 0.3203 0.3125 0.2776 0.2126 0.0047 0.0047
0.0047 0.0010 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1914.94007504
-Hartree energ DENC = -4509.66585475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.00824031
PAW double counting = 2504675.73940884 -2504123.58279418
entropy T*S EENTRO = -0.01601578
eigenvalues EBANDS = -785.16812743
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 696.32623913 eV
energy without entropy = 696.34225491 energy(sigma->0) = 696.33157772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.2251877E-01 (-0.4403306E-02)
number of electron 136.0000032 magnetization -2.1828592
augmentation part -7.8466853 magnetization 1.5248609
Broyden mixing:
rms(total) = 0.42120E+01 rms(broyden)= 0.42120E+01
rms(prec ) = 0.45286E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7979
3.8750 3.8750 2.4738 1.8054 1.8054 1.3390 1.3390 1.0650 1.0650 1.2804
1.0244 1.0244 0.7853 0.7853 0.4893 0.7424 0.6808 0.6808 0.6363 0.6363
0.5534 0.5534 0.5473 0.5473 0.4360 0.4360 0.4854 0.4854 0.4648 0.3942
0.3942 0.2970 0.2970 0.3797 0.3203 0.3203 0.3125 0.2776 0.1831 0.0047
0.0047 0.0047 0.0010 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1914.94007504
-Hartree energ DENC = -4509.67676201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.01541516
PAW double counting = 2504709.59652515 -2504157.43977345
entropy T*S EENTRO = -0.01592440
eigenvalues EBANDS = -785.17279251
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 696.30372036 eV
energy without entropy = 696.31964476 energy(sigma->0) = 696.30902849
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) :-0.1325645E+01 (-0.2693605E-01)
number of electron 136.0000032 magnetization -4.0288026
augmentation part -7.8520763 magnetization -0.2681185
Broyden mixing:
rms(total) = 0.43226E+01 rms(broyden)= 0.43226E+01
rms(prec ) = 0.46468E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7382
2.2255 2.2255 2.4339 1.4651 1.4131 1.4131 1.5838 1.5838 1.1635 1.1635
0.8350 0.8350 0.8556 0.8556 0.7432 0.7432 0.6614 0.6614 0.3757 0.3757
0.3907 0.3907 0.5136 0.5136 0.4756 0.4756 0.4647 0.4020 0.4020 0.3945
0.3945 0.1931 0.3054 0.3054 0.2785 0.0047 0.0047 0.0047 0.0010 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1914.94007504
-Hartree energ DENC = -4509.77207085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.18714337
PAW double counting = 2501764.47690177 -2501212.29944312
entropy T*S EENTRO = -0.01284661
eigenvalues EBANDS = -785.25518554
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 694.97807502 eV
energy without entropy = 694.99092162 energy(sigma->0) = 694.98235722
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 1528
total energy-change (2. order) : 0.1603521E+02 (-0.9663179E+01)
number of electron 136.0000030 magnetization -3.9738835
augmentation part -7.7527883 magnetization 0.7624994
Broyden mixing:
rms(total) = 0.23367E+01 rms(broyden)= 0.23367E+01
rms(prec ) = 0.25324E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7158
2.4494 2.1760 2.1760 1.1491 1.5561 1.5561 1.3940 1.3940 1.1689 1.1689
0.9089 0.9089 0.8618 0.8618 0.7409 0.7409 0.4172 0.4172 0.6698 0.6698
0.3748 0.3748 0.5148 0.5148 0.4738 0.4738 0.4560 0.4017 0.4017 0.3915
0.3915 0.2993 0.2993 0.2763 0.1819 0.1202 0.0047 0.0047 0.0047 0.0010
0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1914.94007504
-Hartree energ DENC = -4527.59544554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -251.00134357
PAW double counting = 2469546.52549990 -2468994.89414365
entropy T*S EENTRO = 0.02423586
eigenvalues EBANDS = -757.07338437
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 711.01328136 eV
energy without entropy = 710.98904550 energy(sigma->0) = 711.00520274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.2134770E+01 (-0.6875372E+00)
number of electron 136.0000030 magnetization -3.9737382
augmentation part -7.7719089 magnetization 0.8178069
Broyden mixing:
rms(total) = 0.19260E+01 rms(broyden)= 0.19260E+01
rms(prec ) = 0.21262E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6973
2.1720 2.1720 2.4204 1.1085 1.4083 1.4083 1.5436 1.5436 1.1707 1.1707
0.9006 0.9006 0.8608 0.8608 0.7435 0.7435 0.4186 0.4186 0.6705 0.6705
0.3701 0.3701 0.5160 0.5160 0.4735 0.4735 0.4565 0.4023 0.4023 0.3907
0.3907 0.2993 0.2993 0.2768 0.1655 0.0824 0.0824 0.0047 0.0047 0.0046
0.0010 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1914.94007504
-Hartree energ DENC = -4528.63451177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.79157989
PAW double counting = 2474627.24413830 -2474075.62127042
entropy T*S EENTRO = 0.02711069
eigenvalues EBANDS = -756.37323827
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 708.87851137 eV
energy without entropy = 708.85140068 energy(sigma->0) = 708.86947447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 2280
total energy-change (2. order) :-0.2643593E-01 (-0.5159743E-01)
number of electron 136.0000030 magnetization -3.9705637
augmentation part -7.7704776 magnetization 0.8065136
Broyden mixing:
rms(total) = 0.19281E+01 rms(broyden)= 0.19281E+01
rms(prec ) = 0.21288E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6843
2.4598 2.1673 2.1673 1.0932 1.4141 1.4141 1.5191 1.5191 1.1793 1.1793
0.9110 0.9110 0.8607 0.8607 0.7464 0.7464 0.4296 0.4296 0.6697 0.6697
0.3743 0.3743 0.5153 0.5153 0.4727 0.4727 0.4609 0.4041 0.4041 0.3884
0.3884 0.2981 0.2981 0.2787 0.1587 0.1587 0.0500 0.0500 0.0048 0.0047
0.0047 0.0009 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1914.94007504
-Hartree energ DENC = -4528.64789076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.76152392
PAW double counting = 2476139.14716614 -2475587.52595448
entropy T*S EENTRO = 0.02650615
eigenvalues EBANDS = -756.41409043
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 708.85207544 eV
energy without entropy = 708.82556929 energy(sigma->0) = 708.84324005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) :-0.8348058E-01 (-0.2839727E-02)
number of electron 136.0000030 magnetization -3.9727124
augmentation part -7.7705763 magnetization 0.8005101
Broyden mixing:
rms(total) = 0.19291E+01 rms(broyden)= 0.19291E+01
rms(prec ) = 0.21298E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6756
2.3835 2.1661 2.1661 1.1060 1.4193 1.4193 1.5373 1.5373 1.1713 1.1713
0.9119 0.9119 0.8534 0.8534 0.7435 0.7435 0.6668 0.6668 0.4371 0.4371
0.1160 0.3855 0.3855 0.5140 0.5140 0.1500 0.1500 0.4721 0.4721 0.4599
0.4040 0.4040 0.3884 0.3884 0.2985 0.2985 0.2773 0.1650 0.1650 0.0047
0.0047 0.0047 0.0010 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1914.94007504
-Hartree energ DENC = -4528.54433623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.80512631
PAW double counting = 2475552.02046069 -2475000.39618222
entropy T*S EENTRO = 0.02640963
eigenvalues EBANDS = -756.56049344
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 708.76859486 eV
energy without entropy = 708.74218522 energy(sigma->0) = 708.75979164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 2184
total energy-change (2. order) : 0.4295070E-01 (-0.2728214E-03)
number of electron 136.0000030 magnetization -3.8076127
augmentation part -7.7704862 magnetization 0.9670899
Broyden mixing:
rms(total) = 0.19294E+01 rms(broyden)= 0.19294E+01
rms(prec ) = 0.21301E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6244
2.0352 1.6880 1.6880 0.8615 1.3246 1.3246 1.2371 1.2371 1.0690 1.0690
0.7540 0.7540 0.3045 0.3045 0.8154 0.8154 0.3051 0.3051 0.5710 0.5710
0.6071 0.6071 0.0575 0.0575 0.0034 0.0034 0.0001 0.4064 0.4064 0.5344
0.4823 0.4823 0.3478 0.3478 0.3909 0.3669 0.2869 0.1823 0.1823 0.1879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1914.94007504
-Hartree energ DENC = -4528.62195824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.77242348
PAW double counting = 2476210.17496321 -2475658.55209763
entropy T*S EENTRO = 0.02634799
eigenvalues EBANDS = -756.47114903
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 708.81154556 eV
energy without entropy = 708.78519757 energy(sigma->0) = 708.80276289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 1424
total energy-change (2. order) : 0.2582522E+01 (-0.4563111E+01)
number of electron 136.0000030 magnetization -3.5482948
augmentation part -7.7865698 magnetization 0.7268481
Broyden mixing:
rms(total) = 0.22607E+01 rms(broyden)= 0.22607E+01
rms(prec ) = 0.26177E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6273
2.0418 1.6880 1.6880 0.9367 1.3362 1.3362 1.3393 1.3393 1.0630 1.0630
0.7488 0.7488 0.2901 0.2901 0.7419 0.7419 0.3090 0.3090 0.0034 0.0034
0.0001 0.0677 0.0677 0.6525 0.6525 0.5418 0.5418 0.4392 0.4392 0.5357
0.5357 0.4710 0.4710 0.1728 0.1728 0.1958 0.3573 0.3573 0.3922 0.2869
0.3510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1914.94007504
-Hartree energ DENC = -4505.05179335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -245.98235611
PAW double counting = 2450625.64529421 -2450073.84433379
entropy T*S EENTRO = 0.04501772
eigenvalues EBANDS = -784.44562389
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 711.39406754 eV
energy without entropy = 711.34904982 energy(sigma->0) = 711.37906163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 1528
total energy-change (2. order) : 0.1710738E+00 (-0.1296321E+01)
number of electron 136.0000031 magnetization -3.5345935
augmentation part -7.8144267 magnetization 1.0920215
Broyden mixing:
rms(total) = 0.26378E+01 rms(broyden)= 0.26378E+01
rms(prec ) = 0.29011E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6261
2.0806 1.6572 1.6572 1.0217 1.2785 1.2785 1.2256 1.2256 1.1076 1.1076
0.7295 0.7295 0.2712 0.2712 0.6262 0.6262 0.7333 0.7333 0.7040 0.7040
0.3194 0.3194 0.0603 0.0005 0.0000 0.1121 0.1121 0.0622 0.4564 0.4564
0.5752 0.5087 0.5087 0.1587 0.1953 0.3368 0.3368 0.2902 0.4712 0.4712
0.3887 0.3887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1914.94007504
-Hartree energ DENC = -4506.31313643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -249.66354035
PAW double counting = 2403793.52142948 -2403241.75670914
entropy T*S EENTRO = 0.05529867
eigenvalues EBANDS = -779.30606363
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 711.56514133 eV
energy without entropy = 711.50984266 energy(sigma->0) = 711.54670844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) :-0.8295478E-01 (-0.1869875E+00)
number of electron 136.0000031 magnetization -3.6463314
augmentation part -7.8288080 magnetization 1.0695305
Broyden mixing:
rms(total) = 0.27508E+01 rms(broyden)= 0.27508E+01
rms(prec ) = 0.29716E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6365
2.0976 1.7134 1.7134 0.9709 1.2781 1.2781 1.3709 1.3709 1.0847 1.0847
0.7215 0.7215 0.2678 0.2678 0.7682 0.7682 0.8203 0.8203 0.2974 0.2974
0.0963 0.0963 0.0001 0.0001 0.0254 0.6192 0.6192 0.5309 0.5309 0.4262
0.4262 0.1526 0.1880 0.1880 0.3451 0.3451 0.5567 0.5172 0.4747 0.4747
0.4150 0.2855 0.3433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1914.94007504
-Hartree energ DENC = -4507.77955985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -250.29897215
PAW double counting = 2392486.46279469 -2391934.69937258
entropy T*S EENTRO = 0.02620316
eigenvalues EBANDS = -777.25676947
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 711.48218654 eV
energy without entropy = 711.45598338 energy(sigma->0) = 711.47345216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) :-0.4104257E+01 (-0.3911433E+00)
number of electron 136.0000030 magnetization -3.8552884
augmentation part -7.8115407 magnetization 0.7851793
Broyden mixing:
rms(total) = 0.21866E+01 rms(broyden)= 0.21865E+01
rms(prec ) = 0.24111E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6569
1.8909 1.8909 2.0325 1.2625 1.2625 1.4464 1.4464 0.5677 1.2566 1.2566
0.3813 0.3813 0.7347 0.7347 0.9030 0.9030 0.7448 0.7448 0.3219 0.3219
0.1154 0.1154 0.0004 0.0000 0.0378 0.5455 0.5455 0.6012 0.6012 0.6146
0.4476 0.4476 0.1942 0.1942 0.1720 0.5785 0.2851 0.3465 0.3465 0.4848
0.4848 0.4429 0.4429 0.3741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1914.94007504
-Hartree energ DENC = -4513.00540953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.67263085
PAW double counting = 2397904.34098548 -2397352.59166025
entropy T*S EENTRO = -0.01836542
eigenvalues EBANDS = -772.70285264
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 707.37792953 eV
energy without entropy = 707.39629495 energy(sigma->0) = 707.38405133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) :-0.2724909E+01 (-0.2860418E+01)
number of electron 136.0000029 magnetization -3.7810641
augmentation part -7.7523312 magnetization 0.4252105
Broyden mixing:
rms(total) = 0.15144E+01 rms(broyden)= 0.15143E+01
rms(prec ) = 0.17464E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6523
2.0651 1.7289 1.7289 1.1274 1.1274 1.2843 1.2843 1.0740 0.3007 0.9233
0.9233 0.3726 0.3726 0.7363 0.7363 0.8273 0.5411 0.5411 0.0657 0.0657
0.3324 0.3324 0.5640 0.5640 0.6255 0.5240 0.5240 0.5587 0.5295 0.5295
0.1626 0.2162 0.2162 0.3357 0.3357 0.4527 0.4150 0.4150 0.2916 0.3398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1914.94007504
-Hartree energ DENC = -4523.56544595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.83057609
PAW double counting = 2414477.11186128 -2413925.33977598
entropy T*S EENTRO = -0.03642265
eigenvalues EBANDS = -763.71448298
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 704.65302037 eV
energy without entropy = 704.68944301 energy(sigma->0) = 704.66516125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 61) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.1382097E+01 (-0.8210006E+00)
number of electron 136.0000030 magnetization -3.6853203
augmentation part -7.7488239 magnetization -0.0756632
Broyden mixing:
rms(total) = 0.15495E+01 rms(broyden)= 0.15495E+01
rms(prec ) = 0.17390E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6665
2.1496 1.8435 1.8435 1.6276 1.1448 1.1448 1.1947 0.2820 0.9212 0.9212
0.3744 0.3744 0.9170 0.9170 0.7618 0.7618 0.6345 0.6345 0.0635 0.0635
0.3320 0.3320 0.5657 0.5657 0.5487 0.5487 0.6116 0.5885 0.5380 0.3899
0.3899 0.4598 0.4598 0.4572 0.2035 0.2035 0.2324 0.2937 0.2937 0.3678
0.3678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1914.94007504
-Hartree energ DENC = -4526.02809770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.25488378
PAW double counting = 2405239.30034639 -2404687.49379602
entropy T*S EENTRO = -0.03597858
eigenvalues EBANDS = -759.48033601
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 706.03511704 eV
energy without entropy = 706.07109562 energy(sigma->0) = 706.04710990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 62) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.2284624E+01 (-0.5561525E+00)
number of electron 136.0000030 magnetization -3.5702575
augmentation part -7.7437014 magnetization -0.2927007
Broyden mixing:
rms(total) = 0.19219E+01 rms(broyden)= 0.19219E+01
rms(prec ) = 0.20663E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6730
2.0805 1.6878 1.6878 1.2939 1.2939 1.3668 1.3668 1.0600 1.0600 0.2765
0.3624 0.3624 0.9806 0.8982 0.8982 0.7016 0.7016 0.4879 0.4879 0.0578
0.0578 0.3354 0.3354 0.5664 0.5664 0.6871 0.5638 0.5638 0.6024 0.5609
0.5609 0.2046 0.2046 0.1837 0.5447 0.3295 0.3295 0.2978 0.4121 0.4121
0.3729 0.4622
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1914.94007504
-Hartree energ DENC = -4527.49806570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.62936217
PAW double counting = 2399361.27600570 -2398809.43143726
entropy T*S EENTRO = -0.03183084
eigenvalues EBANDS = -756.39343169
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 708.31974078 eV
energy without entropy = 708.35157162 energy(sigma->0) = 708.33035106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 63) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) : 0.3054358E+00 (-0.3112107E+00)
number of electron 136.0000030 magnetization -3.4594386
augmentation part -7.7533804 magnetization -0.6743117
Broyden mixing:
rms(total) = 0.21487E+01 rms(broyden)= 0.21487E+01
rms(prec ) = 0.22578E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6798
2.0892 1.5733 1.5733 1.3455 1.3455 1.3833 1.3833 1.2262 1.2262 0.2653
0.4043 0.4043 0.9038 0.9038 0.9021 0.9021 0.6379 0.6379 0.5768 0.5768
0.6030 0.6030 0.3206 0.3206 0.0750 0.0750 0.6161 0.5107 0.5107 0.5570
0.5570 0.4932 0.4932 0.3757 0.3757 0.1747 0.2018 0.2878 0.2878 0.2978
0.4610 0.3668 0.4051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1914.94007504
-Hartree energ DENC = -4526.64210907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.39863038
PAW double counting = 2390190.99847042 -2389639.08845586
entropy T*S EENTRO = -0.02545227
eigenvalues EBANDS = -756.24650899
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 708.62517660 eV
energy without entropy = 708.65062887 energy(sigma->0) = 708.63366069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 64) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.4827837E+00 (-0.1908606E+00)
number of electron 136.0000030 magnetization -3.2664004
augmentation part -7.7595091 magnetization -0.7508805
Broyden mixing:
rms(total) = 0.22417E+01 rms(broyden)= 0.22417E+01
rms(prec ) = 0.23357E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7030
2.1542 1.6377 1.6377 1.6793 1.6793 1.4933 1.1903 1.1903 1.2501 0.9690
0.9690 0.2677 0.4022 0.4022 0.8971 0.8971 0.6666 0.6666 0.5824 0.5824
0.0710 0.0710 0.3230 0.3230 0.5819 0.5819 0.6541 0.5551 0.5551 0.5839
0.5839 0.5430 0.5430 0.1963 0.1963 0.1903 0.5317 0.3571 0.3571 0.2992
0.3956 0.3956 0.3654 0.4636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1914.94007504
-Hartree energ DENC = -4527.16353667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.33615867
PAW double counting = 2380724.72304392 -2380172.78536155
entropy T*S EENTRO = -0.00950201
eigenvalues EBANDS = -755.31395490
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 708.14239287 eV
energy without entropy = 708.15189487 energy(sigma->0) = 708.14556020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 65) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.6105630E+00 (-0.1712141E+00)
number of electron 136.0000030 magnetization -3.2901170
augmentation part -7.7620049 magnetization -0.9170250
Broyden mixing:
rms(total) = 0.23233E+01 rms(broyden)= 0.23233E+01
rms(prec ) = 0.24065E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7014
1.8527 1.8527 1.9817 1.9335 1.4625 1.4625 1.1358 1.1358 0.9302 0.9302
0.2478 0.4585 0.4585 0.8594 0.8594 0.4763 0.4763 0.3468 0.3468 0.0704
0.6026 0.6026 0.1109 0.6168 0.6168 0.1480 0.2203 0.3459 0.3459 0.5903
0.5903 0.4893 0.4893 0.5789 0.3111 0.3111 0.3306 0.5054 0.5054 0.4648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1914.94007504
-Hartree energ DENC = -4526.10765101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.05243097
PAW double counting = 2368232.25937334 -2367680.29804149
entropy T*S EENTRO = 0.00601972
eigenvalues EBANDS = -756.08217650
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 708.75295583 eV
energy without entropy = 708.74693611 energy(sigma->0) = 708.75094925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 66) ---------------------------------------
eigenvalue-minimisations : 1672
total energy-change (2. order) : 0.1097870E+01 (-0.1455553E+00)
number of electron 136.0000030 magnetization -3.1595533
augmentation part -7.7539756 magnetization -0.7314155
Broyden mixing:
rms(total) = 0.23488E+01 rms(broyden)= 0.23488E+01
rms(prec ) = 0.24327E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7092
1.9148 1.9148 2.0116 1.9061 1.4768 1.4768 1.1700 1.1700 0.9769 0.9769
0.2465 0.5311 0.5311 0.8897 0.8897 0.5070 0.5070 0.2814 0.2814 0.3623
0.3623 0.0762 0.1242 0.1242 0.6050 0.6050 0.6296 0.6296 0.6247 0.6247
0.2472 0.3262 0.3262 0.5625 0.4853 0.4853 0.3885 0.3885 0.4911 0.4911
0.4582
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1914.94007504
-Hartree energ DENC = -4530.00153754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.46558522
PAW double counting = 2380924.61788811 -2380372.68133942
entropy T*S EENTRO = 0.01007586
eigenvalues EBANDS = -751.65653847
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 709.85082606 eV
energy without entropy = 709.84075020 energy(sigma->0) = 709.84746744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 67) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.1508633E+01 (-0.1108939E+00)
number of electron 136.0000030 magnetization -3.0476098
augmentation part -7.7520880 magnetization -0.7327865
Broyden mixing:
rms(total) = 0.24271E+01 rms(broyden)= 0.24271E+01
rms(prec ) = 0.24982E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7184
1.9713 1.9713 2.0311 1.8902 1.4728 1.4728 1.1855 1.1855 0.9790 0.9790
0.6527 0.6527 0.2454 0.9176 0.9176 0.5454 0.5454 0.2721 0.2721 0.3586
0.3586 0.7162 0.7162 0.0730 0.1260 0.1260 0.6095 0.6095 0.5192 0.5192
0.2494 0.5756 0.5756 0.3335 0.3335 0.5729 0.3433 0.4078 0.4078 0.5152
0.5152 0.4523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1914.94007504
-Hartree energ DENC = -4531.13930809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.72491160
PAW double counting = 2378301.03961955 -2377749.10117864
entropy T*S EENTRO = 0.02045576
eigenvalues EBANDS = -749.76308070
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 711.35945901 eV
energy without entropy = 711.33900325 energy(sigma->0) = 711.35264043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 68) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.1896071E+01 (-0.1061967E+00)
number of electron 136.0000030 magnetization -2.9257723
augmentation part -7.7493660 magnetization -0.6336775
Broyden mixing:
rms(total) = 0.24789E+01 rms(broyden)= 0.24789E+01
rms(prec ) = 0.25380E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7225
2.0584 2.0584 2.0555 1.8966 1.4590 1.4590 1.1732 1.1732 0.9371 0.9371
0.7004 0.7004 0.2435 0.9562 0.9562 0.5147 0.5147 0.7519 0.7519 0.2893
0.2893 0.3558 0.3558 0.0790 0.1274 0.1274 0.5690 0.5690 0.6161 0.6161
0.5911 0.5911 0.2523 0.5800 0.3277 0.3277 0.4295 0.4295 0.5060 0.5060
0.3880 0.3880 0.4577
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1914.94007504
-Hartree energ DENC = -4532.95028788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.51842559
PAW double counting = 2377803.42518405 -2377251.48668445
entropy T*S EENTRO = 0.02878850
eigenvalues EBANDS = -747.27090767
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 713.25552970 eV
energy without entropy = 713.22674120 energy(sigma->0) = 713.24593353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 69) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.2288073E+01 (-0.1357000E+00)
number of electron 136.0000030 magnetization -2.9454261
augmentation part -7.7453284 magnetization -0.4882987
Broyden mixing:
rms(total) = 0.24666E+01 rms(broyden)= 0.24666E+01
rms(prec ) = 0.25107E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7309
1.9892 1.9892 1.9994 1.9373 1.4821 1.4821 1.1573 1.1573 1.1598 1.1598
0.2634 1.0074 1.0074 0.8466 0.8466 0.3783 0.3783 0.4506 0.4506 0.6883
0.6883 0.5078 0.5078 0.3773 0.3773 0.1050 0.1050 0.6175 0.6175 0.1662
0.6006 0.6006 0.5802 0.4867 0.4867 0.2511 0.3214 0.3214 0.5130 0.5130
0.4049 0.4049 0.4550 0.3191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1914.94007504
-Hartree energ DENC = -4534.19579386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -251.94532835
PAW double counting = 2381276.12596121 -2380724.18644548
entropy T*S EENTRO = 0.03019095
eigenvalues EBANDS = -745.31284459
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 715.54360262 eV
energy without entropy = 715.51341167 energy(sigma->0) = 715.53353897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 70) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.4040890E-01 (-0.3567141E-01)
number of electron 136.0000030 magnetization -2.8815695
augmentation part -7.7512603 magnetization -0.4404981
Broyden mixing:
rms(total) = 0.24062E+01 rms(broyden)= 0.24062E+01
rms(prec ) = 0.24594E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7225
2.1649 1.8439 1.4472 1.4472 1.5761 1.5761 1.1110 1.1110 1.3044 1.3044
0.2125 0.5851 0.5851 0.2346 0.2346 0.8943 0.7205 0.7205 0.3757 0.3757
0.0929 0.1270 0.1270 0.5503 0.5503 0.6867 0.6867 0.7231 0.2493 0.3241
0.3241 0.5728 0.5728 0.4249 0.4249 0.5746 0.5746 0.5953 0.4078 0.4852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1914.94007504
-Hartree energ DENC = -4533.96626947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -251.91629889
PAW double counting = 2386147.09325046 -2385595.15113081
entropy T*S EENTRO = 0.03683600
eigenvalues EBANDS = -745.54023849
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 715.58401153 eV
energy without entropy = 715.54717552 energy(sigma->0) = 715.57173286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 71) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) :-0.2243023E+01 (-0.8282457E-01)
number of electron 136.0000030 magnetization -2.7710891
augmentation part -7.7615177 magnetization -0.2955859
Broyden mixing:
rms(total) = 0.21824E+01 rms(broyden)= 0.21824E+01
rms(prec ) = 0.22484E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7255
2.3126 1.8541 1.5044 1.5044 1.5702 1.5702 1.1135 1.1135 1.2460 1.2460
0.2249 0.3641 0.3641 0.9547 0.5143 0.5143 0.6733 0.6733 0.3420 0.3420
0.7167 0.7167 0.6967 0.6967 0.1025 0.1471 0.1471 0.6185 0.6185 0.2453
0.3082 0.3082 0.3852 0.3852 0.6225 0.5892 0.5614 0.5614 0.3992 0.4861
0.4330
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1914.94007504
-Hartree energ DENC = -4530.20178411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.76167630
PAW double counting = 2389435.48132826 -2388883.53267230
entropy T*S EENTRO = 0.04011922
eigenvalues EBANDS = -749.71218851
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 713.34098899 eV
energy without entropy = 713.30086977 energy(sigma->0) = 713.32761592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 72) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2859172E+01 (-0.9646237E-01)
number of electron 136.0000029 magnetization -2.7690418
augmentation part -7.7526638 magnetization 0.0195967
Broyden mixing:
rms(total) = 0.22539E+01 rms(broyden)= 0.22539E+01
rms(prec ) = 0.22935E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7324
2.3902 1.7105 1.7105 1.8588 1.4472 1.4472 1.1110 1.1110 1.2539 1.0694
1.0694 0.2345 0.8924 0.8924 0.5275 0.5275 0.7212 0.7212 0.2555 0.2555
0.4453 0.4453 0.6844 0.6844 0.1265 0.1265 0.1207 0.5778 0.5778 0.3513
0.3513 0.2493 0.3401 0.3401 0.6045 0.6045 0.5557 0.5557 0.4667 0.4667
0.3953 0.4863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1914.94007504
-Hartree energ DENC = -4531.68306655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -251.59296718
PAW double counting = 2393071.88570553 -2392519.93947697
entropy T*S EENTRO = 0.02692699
eigenvalues EBANDS = -747.52482318
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 716.20016137 eV
energy without entropy = 716.17323438 energy(sigma->0) = 716.19118571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 73) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.5932485E+00 (-0.3002179E-01)
number of electron 136.0000029 magnetization -2.7597891
augmentation part -7.7493564 magnetization 0.2799633
Broyden mixing:
rms(total) = 0.22323E+01 rms(broyden)= 0.22323E+01
rms(prec ) = 0.22666E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7315
2.4553 1.7287 1.7287 1.9287 1.4204 1.4204 1.1440 1.1440 1.3134 1.0541
1.0541 0.6120 0.6120 0.1995 0.1995 0.9014 0.9014 0.7182 0.7182 0.2787
0.2787 0.4445 0.4445 0.7043 0.7043 0.0903 0.1427 0.1427 0.3459 0.3459
0.5733 0.5733 0.2482 0.3484 0.3484 0.6044 0.6044 0.5444 0.5444 0.4970
0.4970 0.4078 0.4879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1914.94007504
-Hartree energ DENC = -4532.45260552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -251.01262340
PAW double counting = 2399537.79043796 -2398985.85417031
entropy T*S EENTRO = 0.01934182
eigenvalues EBANDS = -746.72483344
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 716.79340984 eV
energy without entropy = 716.77406803 energy(sigma->0) = 716.78696257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 74) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.1297179E+00 (-0.2249230E-02)
number of electron 136.0000029 magnetization -2.7366990
augmentation part -7.7491040 magnetization 0.3283009
Broyden mixing:
rms(total) = 0.22453E+01 rms(broyden)= 0.22453E+01
rms(prec ) = 0.22789E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7312
2.5642 1.9449 1.7105 1.7105 1.4196 1.4196 1.1518 1.1518 1.1594 1.1594
1.1466 0.2848 0.6788 0.6788 0.2420 0.2420 0.8393 0.8393 0.7299 0.7299
0.2945 0.2945 0.4905 0.4905 0.1200 0.1200 0.6937 0.6937 0.1742 0.5820
0.5820 0.3249 0.3249 0.2805 0.3537 0.3537 0.6084 0.6084 0.5455 0.5455
0.4750 0.4750 0.4428 0.4975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1914.94007504
-Hartree energ DENC = -4532.47385868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -250.91862333
PAW double counting = 2398828.67059077 -2398276.73226363
entropy T*S EENTRO = 0.01963763
eigenvalues EBANDS = -746.67021771
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 716.92312779 eV
energy without entropy = 716.90349016 energy(sigma->0) = 716.91658191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 75) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) : 0.9166622E+00 (-0.1930052E-01)
number of electron 136.0000029 magnetization -2.7697288
augmentation part -7.7442070 magnetization 0.5270700
Broyden mixing:
rms(total) = 0.22890E+01 rms(broyden)= 0.22890E+01
rms(prec ) = 0.23235E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7136
2.4313 1.8894 1.6388 1.6388 1.1513 1.1513 1.2093 1.2093 1.1673 0.3996
0.3996 0.2199 0.9799 0.9799 0.6309 0.6309 0.6777 0.6777 0.7148 0.7148
0.2884 0.2884 0.0862 0.0862 0.5994 0.5994 0.1899 0.1899 0.5399 0.5399
0.2610 0.3285 0.5039 0.5039 0.5747 0.5747 0.5463 0.3857 0.4718 0.4718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1914.94007504
-Hartree energ DENC = -4533.44371828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -250.06331749
PAW double counting = 2399214.04044642 -2398662.10674560
entropy T*S EENTRO = 0.02444422
eigenvalues EBANDS = -745.63918198
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 717.83979003 eV
energy without entropy = 717.81534581 energy(sigma->0) = 717.83164195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 76) ---------------------------------------
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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!!! <---- |
| |
-----------------------------------------------------------------------------