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 2024.09.01 18:01:20
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 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
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.32 0.73
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
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 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
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
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 = 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
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
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 H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (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 0.927 0.526 0.107- 19 2.30 14 2.39 3 2.42
2 0.850 0.233 0.428- 4 2.33 13 2.38 20 2.42
3 0.138 0.448 0.193- 8 2.31 17 2.34 7 2.38 1 2.42
4 0.092 0.282 0.333- 18 2.28 2 2.33 7 2.34 8 2.66
5 0.819 0.331 0.027- 14 2.34 23 2.34 7 2.35 10 2.37
6 0.955 0.421 0.517- 8 2.34 13 2.37 24 2.39 11 2.42 9 2.63
7 0.082 0.333 0.138- 21 2.33 4 2.34 5 2.35 3 2.38
8 0.197 0.408 0.389- 3 2.31 6 2.34 22 2.38 4 2.66
9 0.830 0.545 0.527- 27 2.35 11 2.36 6 2.63
10 0.772 0.243 0.881- 5 2.37 28 2.37 12 2.40 31 2.47
11 0.064 0.509 0.653- 16 2.35 9 2.36 25 2.40 6 2.42
12 0.013 0.205 0.758- 26 2.35 10 2.40 15 2.53
13 0.903 0.310 0.594- 31 2.32 6 2.37 2 2.38 15 2.40
14 0.864 0.442 0.955- 16 2.33 5 2.34 32 2.35 1 2.39
15 0.140 0.323 0.736- 29 2.33 16 2.38 13 2.40 26 2.49 12 2.53
16 0.099 0.434 0.820- 14 2.33 30 2.34 11 2.35 15 2.38
17 0.423 0.463 0.121- 19 2.28 30 2.31 3 2.34 23 2.58
18 0.361 0.288 0.422- 4 2.28 29 2.31 20 2.34
19 0.690 0.482 0.208- 17 2.28 1 2.30 24 2.33
20 0.638 0.312 0.343- 18 2.34 23 2.34 2 2.42 24 2.46
21 0.325 0.316 0.011- 7 2.33 26 2.34 23 2.37 30 2.38
22 0.434 0.439 0.520- 24 2.36 8 2.38 25 2.43 29 2.44 27 2.54
23 0.562 0.344 0.142- 20 2.34 5 2.34 21 2.37 17 2.58
24 0.691 0.431 0.402- 19 2.33 22 2.36 6 2.39 20 2.46
25 0.316 0.553 0.550- 35 1.81 11 2.40 22 2.43 27 2.59
26 0.272 0.231 0.864- 21 2.34 12 2.35 28 2.40 15 2.49
27 0.601 0.518 0.663- 35 1.67 9 2.35 32 2.36 22 2.54 25 2.59
28 0.537 0.208 0.753- 10 2.37 26 2.40 31 2.51
29 0.395 0.329 0.621- 18 2.31 15 2.33 31 2.37 22 2.44
30 0.368 0.425 0.922- 32 2.31 17 2.31 16 2.34 21 2.38
31 0.666 0.324 0.725- 13 2.32 29 2.37 32 2.39 10 2.47 28 2.51
32 0.629 0.434 0.817- 30 2.31 14 2.35 27 2.36 31 2.39
33 0.658 0.711 0.620- 34 0.71
34 0.682 0.725 0.561- 33 0.71
35 0.460 0.583 0.671- 27 1.67 25 1.81
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)
0.927305780 0.526228280 0.107030950
0.849804460 0.233332360 0.427637160
0.138132500 0.448164340 0.193377370
0.092478350 0.282462060 0.333144350
0.819170270 0.331107250 0.026971090
0.954958590 0.420500900 0.517221920
0.082196310 0.332934820 0.137716000
0.197319870 0.407616460 0.388636680
0.829983300 0.544941380 0.527343080
0.771982470 0.243028040 0.881308530
0.063564970 0.508627580 0.652689740
0.013189780 0.205248580 0.758479090
0.902506490 0.309504450 0.593709300
0.863759280 0.441935020 0.955243240
0.140065890 0.323315100 0.736463770
0.099087160 0.433877040 0.820077690
0.422751990 0.462765190 0.120722480
0.361390830 0.287946670 0.422430390
0.689539130 0.481703890 0.207912210
0.638203940 0.311825420 0.342633260
0.324676600 0.316158450 0.011112720
0.433551220 0.439151550 0.519807340
0.562483310 0.344026360 0.141799210
0.691164410 0.430699920 0.401582230
0.316497500 0.552864630 0.549886500
0.272160220 0.231279160 0.863934650
0.600703050 0.518009020 0.663120650
0.537223890 0.208015490 0.753279000
0.395477070 0.329359040 0.620704600
0.367635140 0.425398700 0.922240440
0.666444480 0.324468160 0.724880320
0.628949790 0.433793420 0.817121580
0.658274370 0.710915780 0.619803920
0.682434960 0.724680070 0.561296100
0.460392900 0.582787560 0.670574630
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= 105
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 2 1
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 1.00 16.00
Ionic Valenz
ZVAL = 4.00 1.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.32 0.73
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 = 0.24E-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 37
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)
0.92730578 0.52622828 0.10703095
0.84980446 0.23333236 0.42763716
0.13813250 0.44816434 0.19337737
0.09247835 0.28246206 0.33314435
0.81917027 0.33110725 0.02697109
0.95495859 0.42050090 0.51722192
0.08219631 0.33293482 0.13771600
0.19731987 0.40761646 0.38863668
0.82998330 0.54494138 0.52734308
0.77198247 0.24302804 0.88130853
0.06356497 0.50862758 0.65268974
0.01318978 0.20524858 0.75847909
0.90250649 0.30950445 0.59370930
0.86375928 0.44193502 0.95524324
0.14006589 0.32331510 0.73646377
0.09908716 0.43387704 0.82007769
0.42275199 0.46276519 0.12072248
0.36139083 0.28794667 0.42243039
0.68953913 0.48170389 0.20791221
0.63820394 0.31182542 0.34263326
0.32467660 0.31615845 0.01111272
0.43355122 0.43915155 0.51980734
0.56248331 0.34402636 0.14179921
0.69116441 0.43069992 0.40158223
0.31649750 0.55286463 0.54988650
0.27216022 0.23127916 0.86393465
0.60070305 0.51800902 0.66312065
0.53722389 0.20801549 0.75327900
0.39547707 0.32935904 0.62070460
0.36763514 0.42539870 0.92224044
0.66644448 0.32446816 0.72488032
0.62894979 0.43379342 0.81712158
0.65827437 0.71091578 0.61980392
0.68243496 0.72468007 0.56129610
0.46039290 0.58278756 0.67057463
position of ions in cartesian coordinates (Angst):
7.10603692 10.34727929 1.15992223
6.51213656 4.58803753 4.63441509
1.05852316 8.81230023 2.09568084
0.70867084 5.55407973 3.61037194
6.27738370 6.51059497 0.29229271
7.31794317 8.26835125 5.60526842
0.62987854 6.54653066 1.49246410
1.51208190 8.01500321 4.21175675
6.36024503 10.71523685 5.71495407
5.91577887 4.77868465 9.55096968
0.48710472 10.00119497 7.07336841
0.10107460 4.03582335 8.21983510
6.91599748 6.08581695 6.43418205
6.61907374 8.68981249 10.35221936
1.07333892 6.35737714 7.98124936
0.75931482 8.53136763 8.88739515
3.23959077 9.09939821 1.30830090
2.76937407 5.66192417 4.57798797
5.28400731 9.47179176 2.25319868
4.89062061 6.13145442 3.71320572
2.48802925 6.21665522 0.12043144
3.32234635 8.63508084 5.63328729
4.31036585 6.76462472 1.53671491
5.29646199 8.46889560 4.35205104
2.42535199 10.87103251 5.95926297
2.08559098 4.54766525 9.36268443
4.60324754 10.18566316 7.18641090
4.11680039 4.09022938 8.16348038
3.03058034 6.47621974 6.72673713
2.81722484 8.36465718 9.99455943
5.10703069 6.38004988 7.85571650
4.81970514 8.52972340 8.85535901
5.04442232 13.97880807 6.71697623
5.22956734 14.24945668 6.08291177
3.52803683 11.45941007 7.26719161
--------------------------------------------------------------------------------------------------------
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 254508. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3176. kBytes
fftplans : 19938. kBytes
grid : 66726. kBytes
one-center: 215. kBytes
wavefun : 134453. 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 35.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1371
Maximum index for augmentation-charges 1479 (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 : 1680
total energy-change (2. order) : 0.5984039E+03 (-0.3891203E+04)
number of electron 136.0000000 magnetization 35.0000000
augmentation part 136.0000000 magnetization 35.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8927.16358716
-Hartree energ DENC = -12208.64267084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.23147184
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.00255315
eigenvalues EBANDS = -197.34110372
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 598.40385581 eV
energy without entropy = 598.40640896 energy(sigma->0) = 598.40470686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2262
total energy-change (2. order) :-0.6874952E+03 (-0.6529934E+03)
number of electron 136.0000000 magnetization 35.0000000
augmentation part 136.0000000 magnetization 35.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8927.16358716
-Hartree energ DENC = -12208.64267084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.23147184
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = 0.00042455
eigenvalues EBANDS = -884.83929018
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.09135294 eV
energy without entropy = -89.09177749 energy(sigma->0) = -89.09149446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2055
total energy-change (2. order) :-0.7300256E+02 (-0.7123571E+02)
number of electron 136.0000000 magnetization 35.0000000
augmentation part 136.0000000 magnetization 35.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8927.16358716
-Hartree energ DENC = -12208.64267084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.23147184
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02640504
eigenvalues EBANDS = -957.81502092
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -162.09391328 eV
energy without entropy = -162.06750823 energy(sigma->0) = -162.08511160
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2226
total energy-change (2. order) :-0.3088464E+01 (-0.3068097E+01)
number of electron 136.0000000 magnetization 35.0000000
augmentation part 136.0000000 magnetization 35.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8927.16358716
-Hartree energ DENC = -12208.64267084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.23147184
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02919917
eigenvalues EBANDS = -960.90069064
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.18237713 eV
energy without entropy = -165.15317796 energy(sigma->0) = -165.17264407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2397
total energy-change (2. order) :-0.1498203E+00 (-0.1497409E+00)
number of electron 135.9999970 magnetization 30.2887082
augmentation part -6.9899414 magnetization 27.1232628
Broyden mixing:
rms(total) = 0.25357E+01 rms(broyden)= 0.25356E+01
rms(prec ) = 0.26727E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8927.16358716
-Hartree energ DENC = -12208.64267084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.23147184
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02927302
eigenvalues EBANDS = -961.05043712
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.33219746 eV
energy without entropy = -165.30292444 energy(sigma->0) = -165.32243979
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2124
total energy-change (2. order) :-0.2806187E+03 (-0.1668038E+03)
number of electron 136.0000009 magnetization 29.7583842
augmentation part -6.9178472 magnetization 28.7821961
Broyden mixing:
rms(total) = 0.54181E+01 rms(broyden)= 0.54041E+01
rms(prec ) = 0.56274E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0792
0.0792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8927.16358716
-Hartree energ DENC = -12316.91919180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -245.91495998
PAW double counting = 6208.96575355 -5649.38181322
entropy T*S EENTRO = -0.01841109
eigenvalues EBANDS = -1149.93368309
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.95093077 eV
energy without entropy = -445.93251968 energy(sigma->0) = -445.94479374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2283
total energy-change (2. order) : 0.2055736E+03 (-0.2427313E+03)
number of electron 135.9999983 magnetization 29.3753825
augmentation part -7.0933243 magnetization 24.9694270
Broyden mixing:
rms(total) = 0.54533E+01 rms(broyden)= 0.53883E+01
rms(prec ) = 0.56637E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1280
0.1564 0.0997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8927.16358716
-Hartree energ DENC = -12313.51340275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -243.39906660
PAW double counting = 6635.23989239 -6075.56180657
entropy T*S EENTRO = -0.03966834
eigenvalues EBANDS = -950.35464785
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -240.37732487 eV
energy without entropy = -240.33765653 energy(sigma->0) = -240.36410209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2121
total energy-change (2. order) : 0.9985100E+02 (-0.2377392E+03)
number of electron 135.9999973 magnetization 24.0774475
augmentation part -7.0941067 magnetization 21.8459700
Broyden mixing:
rms(total) = 0.17082E+01 rms(broyden)= 0.15901E+01
rms(prec ) = 0.16353E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4282
1.0430 0.1208 0.1208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8927.16358716
-Hartree energ DENC = -12311.73465006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -244.14089140
PAW double counting = 6935.65870612 -6376.10484350
entropy T*S EENTRO = -0.04254174
eigenvalues EBANDS = -851.41348360
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.52632932 eV
energy without entropy = -140.48378757 energy(sigma->0) = -140.51214873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2151
total energy-change (2. order) : 0.3985566E+01 (-0.3447558E+01)
number of electron 135.9999972 magnetization 19.5482183
augmentation part -7.0498321 magnetization 17.2031378
Broyden mixing:
rms(total) = 0.11420E+01 rms(broyden)= 0.11353E+01
rms(prec ) = 0.11595E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6059
1.5615 0.6205 0.1207 0.1207
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8927.16358716
-Hartree energ DENC = -12364.11230018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -238.97831394
PAW double counting = 10133.43967801 -9574.82478750
entropy T*S EENTRO = -0.03630727
eigenvalues EBANDS = -799.28010720
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.54076324 eV
energy without entropy = -136.50445596 energy(sigma->0) = -136.52866081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.5175621E+01 (-0.5496364E+00)
number of electron 135.9999972 magnetization 15.0639894
augmentation part -6.9951070 magnetization 12.9939573
Broyden mixing:
rms(total) = 0.86192E+00 rms(broyden)= 0.86154E+00
rms(prec ) = 0.87431E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7992
2.2242 0.9393 0.1210 0.1210 0.5908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8927.16358716
-Hartree energ DENC = -12400.59031563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -239.21654089
PAW double counting = 12288.81334506 -11730.82442213
entropy T*S EENTRO = -0.02356682
eigenvalues EBANDS = -767.12625830
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.71638386 eV
energy without entropy = -141.69281704 energy(sigma->0) = -141.70852825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2541
total energy-change (2. order) :-0.1504021E+04 (-0.1338701E+04)
number of electron 135.9999974 magnetization 15.0711107
augmentation part -6.8286831 magnetization 14.8400948
Broyden mixing:
rms(total) = 0.68793E+01 rms(broyden)= 0.67936E+01
rms(prec ) = 0.70424E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6673
2.2296 0.9373 0.5831 0.1210 0.1210 0.0121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8927.16358716
-Hartree energ DENC = -12426.91946659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -240.82170891
PAW double counting = 13602.96361577 -13045.17346605
entropy T*S EENTRO = -0.02020585
eigenvalues EBANDS = -2243.01704663
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1645.73690341 eV
energy without entropy = -1645.71669756 energy(sigma->0) = -1645.73016813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2115
total energy-change (2. order) : 0.6919261E+03 (-0.3070259E+03)
number of electron 135.9999976 magnetization 15.0323464
augmentation part -7.0343154 magnetization 15.3220756
Broyden mixing:
rms(total) = 0.66363E+01 rms(broyden)= 0.65536E+01
rms(prec ) = 0.67769E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5772
2.2360 0.9421 0.5865 0.1210 0.1210 0.0225 0.0115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8927.16358716
-Hartree energ DENC = -12426.86798155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -234.91430159
PAW double counting = 13622.09094046 -13064.80097298
entropy T*S EENTRO = 0.01748688
eigenvalues EBANDS = -1556.58730721
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -953.81076114 eV
energy without entropy = -953.82824802 energy(sigma->0) = -953.81659010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) : 0.8103258E+03 (-0.4508898E+03)
number of electron 135.9999975 magnetization 14.5126092
augmentation part -6.9495179 magnetization 13.1747283
Broyden mixing:
rms(total) = 0.21104E+01 rms(broyden)= 0.12297E+01
rms(prec ) = 0.12368E+01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5127
2.2262 0.9315 0.5835 0.1210 0.1210 0.0718 0.0325 0.0141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8927.16358716
-Hartree energ DENC = -12427.43724380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -230.08488171
PAW double counting = 13600.64614232 -13042.82736500
entropy T*S EENTRO = -0.00735201
eigenvalues EBANDS = -751.02562485
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.48495020 eV
energy without entropy = -143.47759819 energy(sigma->0) = -143.48249953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2058
total energy-change (2. order) :-0.1307299E+01 (-0.5294814E+01)
number of electron 135.9999973 magnetization 10.9628897
augmentation part -6.9733560 magnetization 9.7546410
Broyden mixing:
rms(total) = 0.76970E+00 rms(broyden)= 0.71039E+00
rms(prec ) = 0.71828E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6179
2.6012 1.1403 0.6487 0.6487 0.1210 0.1210 0.2367 0.0290 0.0145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8927.16358716
-Hartree energ DENC = -12429.69924988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -239.10318570
PAW double counting = 13529.05521019 -12971.03220122
entropy T*S EENTRO = -0.00433714
eigenvalues EBANDS = -741.25986034
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -144.79224924 eV
energy without entropy = -144.78791210 energy(sigma->0) = -144.79080353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.7200733E+01 (-0.2635051E+01)
number of electron 135.9999973 magnetization 8.1393741
augmentation part -6.9563728 magnetization 7.5510490
Broyden mixing:
rms(total) = 0.62709E+00 rms(broyden)= 0.62468E+00
rms(prec ) = 0.64496E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6398
2.7857 1.2571 0.8223 0.4884 0.4884 0.1210 0.1210 0.2700 0.0290 0.0145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8927.16358716
-Hartree energ DENC = -12437.70132711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -244.66803008
PAW double counting = 13659.20975751 -13101.14465238
entropy T*S EENTRO = 0.00765677
eigenvalues EBANDS = -734.94776142
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -151.99298187 eV
energy without entropy = -152.00063864 energy(sigma->0) = -151.99553413
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2037
total energy-change (2. order) :-0.8333614E+01 (-0.1532495E+01)
number of electron 135.9999973 magnetization 3.6400000
augmentation part -6.9317606 magnetization 3.4605457
Broyden mixing:
rms(total) = 0.48520E+00 rms(broyden)= 0.48488E+00
rms(prec ) = 0.49273E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7888
3.5420 1.9159 1.0760 0.6437 0.4762 0.4762 0.1210 0.1210 0.2610 0.0290
0.0145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8927.16358716
-Hartree energ DENC = -12438.96434803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -247.88784297
PAW double counting = 13581.65608486 -13023.77373684
entropy T*S EENTRO = 0.00293088
eigenvalues EBANDS = -738.61105893
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -160.32659619 eV
energy without entropy = -160.32952706 energy(sigma->0) = -160.32757314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1950
total energy-change (2. order) :-0.4881197E+01 (-0.1044454E+01)
number of electron 135.9999972 magnetization 1.8710138
augmentation part -6.9116781 magnetization 1.9503302
Broyden mixing:
rms(total) = 0.32291E+00 rms(broyden)= 0.32287E+00
rms(prec ) = 0.34233E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9802
5.3291 2.3514 0.9724 0.9724 0.5911 0.5911 0.4020 0.1210 0.1210 0.2676
0.0290 0.0145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8927.16358716
-Hartree energ DENC = -12438.35153368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.38981137
PAW double counting = 13283.30191970 -12725.05290908
entropy T*S EENTRO = 0.02568889
eigenvalues EBANDS = -739.99252244
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.20779313 eV
energy without entropy = -165.23348202 energy(sigma->0) = -165.21635609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2085
total energy-change (2. order) :-0.7094294E+01 (-0.1284265E+01)
number of electron 135.9999973 magnetization 1.7327603
augmentation part -6.9094605 magnetization 1.7108609
Broyden mixing:
rms(total) = 0.25429E+00 rms(broyden)= 0.25420E+00
rms(prec ) = 0.26345E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9662
5.4819 2.3757 1.0566 1.0566 0.5605 0.5605 0.5738 0.1210 0.1210 0.3399
0.2699 0.0290 0.0145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8927.16358716
-Hartree energ DENC = -12432.82555892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.79468563
PAW double counting = 13174.68731061 -12616.51360156
entropy T*S EENTRO = 0.02514023
eigenvalues EBANDS = -750.13206691
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.30208733 eV
energy without entropy = -172.32722755 energy(sigma->0) = -172.31046740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2172
total energy-change (2. order) : 0.1098195E+00 (-0.1267411E+00)
number of electron 135.9999973 magnetization 1.5130220
augmentation part -6.9082201 magnetization 1.4707825
Broyden mixing:
rms(total) = 0.20809E+00 rms(broyden)= 0.20805E+00
rms(prec ) = 0.21764E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9993
5.7656 2.4755 1.2043 1.2043 0.6728 0.6728 0.5320 0.5320 0.1210 0.1210
0.3766 0.2683 0.0290 0.0145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8927.16358716
-Hartree energ DENC = -12429.05537732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.47353823
PAW double counting = 13097.34234717 -12539.12797611
entropy T*S EENTRO = 0.02590023
eigenvalues EBANDS = -753.15499840
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.19226781 eV
energy without entropy = -172.21816803 energy(sigma->0) = -172.20090122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1929
total energy-change (2. order) :-0.6092918E+00 (-0.2865625E-01)
number of electron 135.9999973 magnetization 0.8798840
augmentation part -6.9093747 magnetization 0.8347595
Broyden mixing:
rms(total) = 0.15990E+00 rms(broyden)= 0.15990E+00
rms(prec ) = 0.16753E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0642
6.2216 2.5937 1.3820 1.3820 0.9316 0.7181 0.7181 0.5465 0.5465 0.1210
0.1210 0.3694 0.2684 0.0290 0.0145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8927.16358716
-Hartree energ DENC = -12421.39552624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.26129819
PAW double counting = 12982.90043306 -12424.63261820
entropy T*S EENTRO = 0.02661042
eigenvalues EBANDS = -760.69053530
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.80155961 eV
energy without entropy = -172.82817002 energy(sigma->0) = -172.81042975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1947
total energy-change (2. order) :-0.4454138E+00 (-0.2724978E-01)
number of electron 135.9999973 magnetization 0.5057110
augmentation part -6.9133766 magnetization 0.4769878
Broyden mixing:
rms(total) = 0.10502E+00 rms(broyden)= 0.10502E+00
rms(prec ) = 0.10975E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1252
6.5928 2.4762 2.4762 1.1761 1.1761 0.7296 0.7296 0.6021 0.5596 0.5596
0.1210 0.1210 0.3710 0.2684 0.0290 0.0145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8927.16358716
-Hartree energ DENC = -12410.18355959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.97083821
PAW double counting = 12890.63698333 -12332.33251972
entropy T*S EENTRO = 0.02655247
eigenvalues EBANDS = -771.67496657
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.24697344 eV
energy without entropy = -173.27352591 energy(sigma->0) = -173.25582426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2073
total energy-change (2. order) :-0.3854384E+00 (-0.7186906E-02)
number of electron 135.9999973 magnetization 0.3334324
augmentation part -6.9164485 magnetization 0.3163935
Broyden mixing:
rms(total) = 0.86338E-01 rms(broyden)= 0.86337E-01
rms(prec ) = 0.89812E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1580
6.7808 2.6416 2.6416 1.2570 1.2570 0.8607 0.7933 0.7933 0.6339 0.5511
0.5511 0.1210 0.1210 0.3704 0.2684 0.0290 0.0145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8927.16358716
-Hartree energ DENC = -12407.01913621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.24356020
PAW double counting = 12915.62308872 -12357.34679966
entropy T*S EENTRO = 0.02648159
eigenvalues EBANDS = -774.92386087
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.63241179 eV
energy without entropy = -173.65889338 energy(sigma->0) = -173.64123899
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1932
total energy-change (2. order) : 0.3201748E+00 (-0.1345933E-01)
number of electron 135.9999973 magnetization 0.2862445
augmentation part -6.9214558 magnetization 0.2771674
Broyden mixing:
rms(total) = 0.68263E-01 rms(broyden)= 0.68258E-01
rms(prec ) = 0.72763E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1552
6.8049 2.6658 2.6658 1.4392 1.2024 1.2024 0.7414 0.7414 0.6704 0.6130
0.5615 0.5615 0.1210 0.1210 0.3703 0.2684 0.0290 0.0145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8927.16358716
-Hartree energ DENC = -12404.39320021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.46850958
PAW double counting = 12898.94780290 -12340.69915134
entropy T*S EENTRO = 0.02645897
eigenvalues EBANDS = -776.97701255
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.31223697 eV
energy without entropy = -173.33869594 energy(sigma->0) = -173.32105663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2082
total energy-change (2. order) :-0.1712783E+00 (-0.1471858E-02)
number of electron 135.9999973 magnetization 0.1714633
augmentation part -6.9212264 magnetization 0.1637495
Broyden mixing:
rms(total) = 0.59040E-01 rms(broyden)= 0.59040E-01
rms(prec ) = 0.62388E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1864
6.8193 3.1310 2.5180 1.5076 1.5076 1.3661 0.8016 0.8016 0.7250 0.7250
0.6069 0.5541 0.5541 0.1210 0.1210 0.3703 0.2684 0.0290 0.0145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8927.16358716
-Hartree energ DENC = -12403.05568948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.57246645
PAW double counting = 12894.21877415 -12335.98090359
entropy T*S EENTRO = 0.02656484
eigenvalues EBANDS = -778.37116964
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.48351532 eV
energy without entropy = -173.51008015 energy(sigma->0) = -173.49237026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1905
total energy-change (2. order) :-0.1208159E+00 (-0.1389120E-02)
number of electron 135.9999973 magnetization 0.0999185
augmentation part -6.9204489 magnetization 0.0964265
Broyden mixing:
rms(total) = 0.47523E-01 rms(broyden)= 0.47521E-01
rms(prec ) = 0.49707E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2247
6.8803 3.7747 2.3605 2.3605 1.2155 1.2155 0.8944 0.8944 0.8076 0.8076
0.6205 0.6205 0.5586 0.5586 0.1210 0.1210 0.3703 0.2684 0.0290 0.0145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8927.16358716
-Hartree energ DENC = -12400.75084930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.74011992
PAW double counting = 12883.30822528 -12325.08157075
entropy T*S EENTRO = 0.02663198
eigenvalues EBANDS = -780.61802339
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.60433125 eV
energy without entropy = -173.63096323 energy(sigma->0) = -173.61320858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2109
total energy-change (2. order) :-0.4192733E+00 (-0.9559848E-02)
number of electron 135.9999973 magnetization 0.0892414
augmentation part -6.9198539 magnetization 0.0870349
Broyden mixing:
rms(total) = 0.44999E-01 rms(broyden)= 0.44994E-01
rms(prec ) = 0.45973E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2012
6.8845 3.9229 2.6314 2.0046 1.2445 1.2445 0.8574 0.8574 0.8893 0.8893
0.1210 0.1210 0.6347 0.6347 0.5581 0.5581 0.2684 0.3702 0.4893 0.0290
0.0145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8927.16358716
-Hartree energ DENC = -12400.19061080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.80971700
PAW double counting = 12885.77971550 -12327.56005560
entropy T*S EENTRO = 0.02664919
eigenvalues EBANDS = -781.52096069
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.02360454 eV
energy without entropy = -174.05025374 energy(sigma->0) = -174.03248761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2199
total energy-change (2. order) :-0.1720909E-01 (-0.2991162E-03)
number of electron 135.9999973 magnetization 0.0626073
augmentation part -6.9199894 magnetization 0.0604104
Broyden mixing:
rms(total) = 0.43529E-01 rms(broyden)= 0.43528E-01
rms(prec ) = 0.44368E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2265
6.8943 4.1587 2.7875 1.8845 1.1609 1.1609 1.0766 1.0766 1.0500 1.0500
0.1210 0.1210 0.7241 0.7241 0.2684 0.3703 0.5574 0.5574 0.6125 0.5834
0.0290 0.0145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8927.16358716
-Hartree energ DENC = -12400.24640386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.82012378
PAW double counting = 12883.46258154 -12325.24600643
entropy T*S EENTRO = 0.02666011
eigenvalues EBANDS = -781.46889608
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.04081363 eV
energy without entropy = -174.06747375 energy(sigma->0) = -174.04970034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) : 0.4007665E-01 (-0.2188196E-03)
number of electron 135.9999973 magnetization 0.0244265
augmentation part -6.9198236 magnetization 0.0229338
Broyden mixing:
rms(total) = 0.37762E-01 rms(broyden)= 0.37761E-01
rms(prec ) = 0.38318E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2975
6.9130 5.0692 2.8790 2.0562 1.6875 1.6875 1.0685 1.0685 0.9496 0.9496
0.1210 0.1210 0.2684 0.8165 0.7195 0.7195 0.3703 0.5614 0.5614 0.6053
0.6053 0.0290 0.0145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8927.16358716
-Hartree energ DENC = -12400.38324742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.85133620
PAW double counting = 12877.62306819 -12319.40913700
entropy T*S EENTRO = 0.02670028
eigenvalues EBANDS = -781.25815969
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.00073698 eV
energy without entropy = -174.02743726 energy(sigma->0) = -174.00963708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2193
total energy-change (2. order) :-0.2989258E-01 (-0.3799702E-03)
number of electron 135.9999973 magnetization 0.0131633
augmentation part -6.9193274 magnetization 0.0123014
Broyden mixing:
rms(total) = 0.34266E-01 rms(broyden)= 0.34265E-01
rms(prec ) = 0.34589E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3619
6.9402 6.1809 2.8377 2.8377 1.7218 1.7218 1.1126 1.1126 1.0276 0.8975
0.8975 0.1210 0.1210 0.7542 0.7542 0.2684 0.3703 0.5582 0.5582 0.6419
0.6419 0.5657 0.0290 0.0145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8927.16358716
-Hartree energ DENC = -12400.73472998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.87892896
PAW double counting = 12865.81004445 -12307.58716833
entropy T*S EENTRO = 0.02673348
eigenvalues EBANDS = -780.91795507
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.03062956 eV
energy without entropy = -174.05736304 energy(sigma->0) = -174.03954072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 2181
total energy-change (2. order) : 0.3272808E-01 (-0.9685793E-04)
number of electron 135.9999973 magnetization 0.0100796
augmentation part -6.9190428 magnetization 0.0095292
Broyden mixing:
rms(total) = 0.33345E-01 rms(broyden)= 0.33345E-01
rms(prec ) = 0.33597E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3452
6.9468 6.3183 2.9020 2.9020 1.7005 1.7005 0.9404 0.9404 1.1676 1.1362
0.1210 0.1210 0.8082 0.8082 0.8479 0.2684 0.3703 0.6632 0.6632 0.5584
0.5584 0.5719 0.5719 0.0290 0.0145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8927.16358716
-Hartree energ DENC = -12401.18586747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.87989327
PAW double counting = 12863.36413250 -12305.14106075
entropy T*S EENTRO = 0.02672790
eigenvalues EBANDS = -780.43331524
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.99790148 eV
energy without entropy = -174.02462938 energy(sigma->0) = -174.00681078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 2139
total energy-change (2. order) : 0.6098524E-01 (-0.2426261E-03)
number of electron 135.9999973 magnetization 0.0006848
augmentation part -6.9192987 magnetization 0.0002553
Broyden mixing:
rms(total) = 0.32156E-01 rms(broyden)= 0.32156E-01
rms(prec ) = 0.32334E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3966
7.1417 6.4299 3.3998 2.5732 1.8494 1.8494 1.9323 1.1037 1.1037 0.9032
0.9032 0.9444 0.1210 0.1210 0.7599 0.7599 0.2684 0.3703 0.7153 0.7153
0.5590 0.5590 0.6130 0.5724 0.0290 0.0145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8927.16358716
-Hartree energ DENC = -12401.60977782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.87788028
PAW double counting = 12859.46008795 -12301.23359712
entropy T*S EENTRO = 0.02672501
eigenvalues EBANDS = -779.95384883
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.93691624 eV
energy without entropy = -173.96364125 energy(sigma->0) = -173.94582457
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1917
total energy-change (2. order) : 0.3434405E+01 (-0.1081716E+01)
number of electron 135.9999973 magnetization 0.0008029
augmentation part -6.9238823 magnetization 0.0056970
Broyden mixing:
rms(total) = 0.26441E+00 rms(broyden)= 0.26433E+00
rms(prec ) = 0.27575E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3472
7.1601 6.5057 3.3534 2.6098 2.0230 1.7912 1.7912 1.1170 1.1170 0.9071
0.9071 0.9525 0.1210 0.1210 0.7621 0.7621 0.2684 0.3703 0.6903 0.6903
0.5591 0.5591 0.6086 0.5744 0.0290 0.0145 0.0099
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8927.16358716
-Hartree energ DENC = -12402.28061814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.87831620
PAW double counting = 12860.40286206 -12302.16185376
entropy T*S EENTRO = 0.02676750
eigenvalues EBANDS = -775.86272707
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.50251076 eV
energy without entropy = -170.52927826 energy(sigma->0) = -170.51143326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1821
total energy-change (2. order) :-0.2702223E+01 (-0.6044174E+00)
number of electron 135.9999973 magnetization 0.0006530
augmentation part -6.9206700 magnetization 0.0023912
Broyden mixing:
rms(total) = 0.57754E-01 rms(broyden)= 0.57659E-01
rms(prec ) = 0.58922E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3000
7.1576 6.4861 3.3401 2.6276 2.0232 1.8127 1.8127 1.1225 1.1225 0.9011
0.9011 0.9404 0.1210 0.1210 0.7623 0.7623 0.2684 0.3703 0.6885 0.6885
0.5591 0.5591 0.6099 0.5735 0.0290 0.0145 0.0126 0.0126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8927.16358716
-Hartree energ DENC = -12402.25536310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.87653494
PAW double counting = 12860.39981205 -12302.16329697
entropy T*S EENTRO = 0.02672907
eigenvalues EBANDS = -778.58745468
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.20473372 eV
energy without entropy = -173.23146279 energy(sigma->0) = -173.21364341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1911
total energy-change (2. order) :-0.7653227E+00 (-0.4873667E-01)
number of electron 135.9999973 magnetization -0.0006319
augmentation part -6.9192417 magnetization -0.0002906
Broyden mixing:
rms(total) = 0.33528E-01 rms(broyden)= 0.33434E-01
rms(prec ) = 0.33935E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3038
7.2379 6.6995 3.0778 3.0778 1.9884 1.8521 1.8521 1.1427 1.1427 1.0525
0.9165 0.9165 0.1210 0.1210 0.7591 0.7591 0.5599 0.5599 0.6595 0.6595
0.6082 0.6082 0.2684 0.3703 0.4421 0.0290 0.0145 0.0064 0.3066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8927.16358716
-Hartree energ DENC = -12402.33788532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.87695864
PAW double counting = 12859.85536774 -12301.62389838
entropy T*S EENTRO = 0.02671495
eigenvalues EBANDS = -779.26477165
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.97005645 eV
energy without entropy = -173.99677140 energy(sigma->0) = -173.97896144
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 1884
total energy-change (2. order) : 0.4473323E-01 (-0.6308179E-03)
number of electron 135.9999973 magnetization -0.0009980
augmentation part -6.9191199 magnetization -0.0005696
Broyden mixing:
rms(total) = 0.33719E-01 rms(broyden)= 0.33713E-01
rms(prec ) = 0.34243E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3234
7.3068 6.9767 3.1640 3.1640 2.0956 2.0956 2.0515 1.2681 1.0971 1.0971
0.9428 0.9428 0.7971 0.7971 0.1210 0.1210 0.6636 0.6636 0.6290 0.5602
0.5602 0.5553 0.5553 0.2684 0.3703 0.5011 0.0290 0.0145 0.0064 0.2864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8927.16358716
-Hartree energ DENC = -12402.42403749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.88417314
PAW double counting = 12857.81463320 -12299.57614048
entropy T*S EENTRO = 0.02673383
eigenvalues EBANDS = -779.13371400
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.92532323 eV
energy without entropy = -173.95205706 energy(sigma->0) = -173.93423450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 1965
total energy-change (2. order) : 0.4215793E+00 (-0.1153626E-01)
number of electron 135.9999973 magnetization 0.0001754
augmentation part -6.9192360 magnetization 0.0011133
Broyden mixing:
rms(total) = 0.35684E-01 rms(broyden)= 0.35678E-01
rms(prec ) = 0.35923E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3038
7.1845 7.0738 3.1379 3.1379 2.2355 2.2355 2.1928 1.2624 1.0941 1.0941
0.9451 0.9451 0.7878 0.7878 0.7482 0.1210 0.1210 0.6718 0.6119 0.5566
0.5566 0.5382 0.5382 0.3703 0.2684 0.4464 0.4464 0.0290 0.0145 0.0064
0.2571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8927.16358716
-Hartree energ DENC = -12402.58317641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.88672888
PAW double counting = 12858.50078469 -12300.25571981
entropy T*S EENTRO = 0.02674335
eigenvalues EBANDS = -778.55702168
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.50374389 eV
energy without entropy = -173.53048724 energy(sigma->0) = -173.51265834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 1659
total energy-change (2. order) :-0.9355475E-01 (-0.6970036E-03)
number of electron 135.9999973 magnetization 0.0011765
augmentation part -6.9192075 magnetization 0.0020621
Broyden mixing:
rms(total) = 0.32416E-01 rms(broyden)= 0.32416E-01
rms(prec ) = 0.32587E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2911
7.1498 7.1498 3.1269 3.1269 2.3671 2.3671 2.2819 1.2240 1.1219 1.1219
0.9407 0.9407 0.7745 0.7745 0.8039 0.1210 0.1210 0.5056 0.5056 0.6285
0.6285 0.5579 0.5579 0.2684 0.3703 0.5381 0.5054 0.0290 0.0145 0.3982
0.0064 0.2884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8927.16358716
-Hartree energ DENC = -12402.58794384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.88730708
PAW double counting = 12859.50091278 -12301.25884768
entropy T*S EENTRO = 0.02674364
eigenvalues EBANDS = -778.64223130
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.59729864 eV
energy without entropy = -173.62404228 energy(sigma->0) = -173.60621318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 1629
total energy-change (2. order) : 0.5826774E+01 (-0.8731968E+01)
number of electron 135.9999974 magnetization 0.0012046
augmentation part -6.9703277 magnetization -0.8520565
Broyden mixing:
rms(total) = 0.75776E+00 rms(broyden)= 0.75754E+00
rms(prec ) = 0.86665E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2516
7.1531 7.1531 3.1251 3.1251 2.3627 2.3627 2.2893 1.2198 1.1262 1.1262
0.9406 0.9406 0.7758 0.7758 0.7911 0.1210 0.1210 0.4988 0.4988 0.6301
0.6301 0.5580 0.5580 0.5246 0.5246 0.2684 0.3703 0.3916 0.0290 0.0145
0.0064 0.0002 0.2896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8927.16358716
-Hartree energ DENC = -12402.65377196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.88901638
PAW double counting = 12859.87967806 -12301.62771582
entropy T*S EENTRO = -0.02264598
eigenvalues EBANDS = -772.70842714
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -167.77052436 eV
energy without entropy = -167.74787838 energy(sigma->0) = -167.76297570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 1815
total energy-change (2. order) :-0.2587154E+00 (-0.1082571E+00)
number of electron 135.9999973 magnetization -0.0150618
augmentation part -6.9335192 magnetization -0.0134542
Broyden mixing:
rms(total) = 0.49701E+00 rms(broyden)= 0.49693E+00
rms(prec ) = 0.52596E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2124
7.1526 7.1526 3.1609 3.1609 2.3233 2.3233 2.2544 1.1937 1.1338 1.1338
0.9445 0.9445 0.7812 0.7812 0.7829 0.6284 0.6284 0.5577 0.5577 0.4840
0.4840 0.1210 0.1210 0.5442 0.2684 0.4864 0.3703 0.3887 0.2935 0.0290
0.0145 0.0127 0.0064 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8927.16358716
-Hartree energ DENC = -12402.68063800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.87857191
PAW double counting = 12859.97552008 -12301.72448032
entropy T*S EENTRO = 0.02841875
eigenvalues EBANDS = -773.00086323
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.02923978 eV
energy without entropy = -168.05765853 energy(sigma->0) = -168.03871270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 1941
total energy-change (2. order) :-0.5884252E+01 (-0.3725125E+01)
number of electron 135.9999973 magnetization -0.0132706
augmentation part -6.9199177 magnetization -0.0111912
Broyden mixing:
rms(total) = 0.49809E-01 rms(broyden)= 0.48316E-01
rms(prec ) = 0.49838E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1834
7.1608 7.1608 3.1727 3.1727 2.3201 2.3201 2.2709 1.1990 1.1417 1.1417
0.9435 0.9435 0.7878 0.7878 0.7343 0.5129 0.5129 0.6445 0.6445 0.5580
0.5580 0.5382 0.5382 0.3703 0.2684 0.1210 0.1210 0.2979 0.2979 0.0290
0.0632 0.0632 0.0145 0.0064 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8927.16358716
-Hartree energ DENC = -12402.52119200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.88519450
PAW double counting = 12850.16038950 -12291.92206922
entropy T*S EENTRO = 0.02672385
eigenvalues EBANDS = -779.02352428
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.91349178 eV
energy without entropy = -173.94021564 energy(sigma->0) = -173.92239974
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 1887
total energy-change (2. order) :-0.9671764E-02 (-0.6264525E-01)
number of electron 135.9999973 magnetization -0.0095028
augmentation part -6.9187197 magnetization -0.0081239
Broyden mixing:
rms(total) = 0.38200E-01 rms(broyden)= 0.38062E-01
rms(prec ) = 0.39122E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1830
7.4009 7.0447 3.2807 3.2807 2.3196 2.2892 2.2892 1.1664 1.1664 1.1586
0.9358 0.9358 0.7870 0.7870 0.6673 0.6673 0.7408 0.6504 0.5591 0.5591
0.6038 0.5586 0.5586 0.2072 0.2072 0.1210 0.1210 0.3703 0.2684 0.4253
0.0290 0.0145 0.1245 0.2851 0.0064 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8927.16358716
-Hartree energ DENC = -12403.49155303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.88264169
PAW double counting = 12852.43746463 -12294.19265353
entropy T*S EENTRO = 0.02674851
eigenvalues EBANDS = -778.07190329
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.92316355 eV
energy without entropy = -173.94991205 energy(sigma->0) = -173.93207972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 1950
total energy-change (2. order) : 0.3119980E+00 (-0.8121430E-02)
number of electron 135.9999973 magnetization -0.0080866
augmentation part -6.9189814 magnetization -0.0067181
Broyden mixing:
rms(total) = 0.33587E-01 rms(broyden)= 0.33579E-01
rms(prec ) = 0.33976E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2067
7.8487 6.8690 3.4435 3.4435 2.3416 2.3416 2.2805 1.3488 1.1542 1.1542
0.8902 0.8902 0.9130 0.9130 0.9169 0.7704 0.7704 0.2581 0.2581 0.6183
0.6183 0.6040 0.6040 0.5602 0.5602 0.1210 0.1210 0.3703 0.4654 0.4654
0.2684 0.0290 0.0145 0.1341 0.2799 0.0004 0.0064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8927.16358716
-Hartree energ DENC = -12403.32581235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.89018828
PAW double counting = 12850.70411474 -12292.44641283
entropy T*S EENTRO = 0.02675748
eigenvalues EBANDS = -777.93099914
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.61116553 eV
energy without entropy = -173.63792301 energy(sigma->0) = -173.62008469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 1830
total energy-change (2. order) : 0.1518972E+00 (-0.2578476E-02)
number of electron 135.9999973 magnetization -0.0080652
augmentation part -6.9193395 magnetization -0.0063556
Broyden mixing:
rms(total) = 0.38813E-01 rms(broyden)= 0.38809E-01
rms(prec ) = 0.39216E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1781
7.8763 6.8635 3.4598 3.4598 2.3294 2.3294 2.2451 1.3890 1.1493 1.1493
0.8856 0.8856 0.9165 0.9165 0.9265 0.7735 0.7735 0.2593 0.2593 0.6247
0.6247 0.6020 0.6020 0.5602 0.5602 0.3703 0.4598 0.4598 0.1210 0.1210
0.2684 0.0290 0.0145 0.0815 0.1344 0.2793 0.0064 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8927.16358716
-Hartree energ DENC = -12403.24306762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.89212609
PAW double counting = 12850.41535187 -12292.14642058
entropy T*S EENTRO = 0.02675605
eigenvalues EBANDS = -777.87113676
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.45926829 eV
energy without entropy = -173.48602434 energy(sigma->0) = -173.46818697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 1614
total energy-change (2. order) :-0.1217665E-01 (-0.4453677E-04)
number of electron 135.9999973 magnetization -0.0080876
augmentation part -6.9193136 magnetization -0.0063623
Broyden mixing:
rms(total) = 0.38370E-01 rms(broyden)= 0.38370E-01
rms(prec ) = 0.38766E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1553
7.9026 6.8725 3.4939 3.4939 2.3085 2.3085 2.2068 1.3977 1.1407 1.1407
0.8685 0.8685 0.9190 0.9190 0.9458 0.7734 0.7734 0.6218 0.6218 0.6018
0.6018 0.5603 0.5603 0.2611 0.2611 0.4635 0.4635 0.3703 0.1210 0.1210
0.2684 0.1803 0.1803 0.0290 0.0145 0.1340 0.2800 0.0064 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8927.16358716
-Hartree energ DENC = -12403.24683138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.89185434
PAW double counting = 12850.34434113 -12292.07530058
entropy T*S EENTRO = 0.02675550
eigenvalues EBANDS = -777.87993012
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.47144494 eV
energy without entropy = -173.49820044 energy(sigma->0) = -173.48036344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 1173
total energy-change (2. order) :-0.3803973E-02 (-0.1705366E-05)
number of electron 135.9999973 magnetization -0.0078833
augmentation part -6.9193081 magnetization -0.0061609
Broyden mixing:
rms(total) = 0.38263E-01 rms(broyden)= 0.38263E-01
rms(prec ) = 0.38656E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1341
7.9138 6.8640 3.4981 3.4981 2.3160 2.3160 2.1925 1.4120 1.1372 1.1372
0.8756 0.8756 0.9190 0.9190 0.9460 0.7719 0.7719 0.6118 0.6118 0.6049
0.6049 0.5604 0.5604 0.2595 0.2595 0.4690 0.4690 0.3703 0.1546 0.1210
0.1210 0.2684 0.2445 0.2445 0.0290 0.0145 0.1340 0.2805 0.0064 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8927.16358716
-Hartree energ DENC = -12403.25007098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.89182820
PAW double counting = 12850.33198995 -12292.06236936
entropy T*S EENTRO = 0.02675551
eigenvalues EBANDS = -777.88110067
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.47524891 eV
energy without entropy = -173.50200442 energy(sigma->0) = -173.48416741
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 1542
total energy-change (2. order) : 0.5385330E-01 (-0.1297964E-03)
number of electron 135.9999973 magnetization -0.0065174
augmentation part -6.9193459 magnetization -0.0047715
Broyden mixing:
rms(total) = 0.39407E-01 rms(broyden)= 0.39407E-01
rms(prec ) = 0.39849E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1154
7.9187 6.8646 3.4997 3.4997 2.3022 2.3022 2.2016 1.4177 1.1329 1.1329
0.8705 0.8705 0.9181 0.9181 0.9520 0.7717 0.7717 0.6151 0.6151 0.6037
0.6037 0.5604 0.5604 0.2497 0.2497 0.2554 0.2554 0.4656 0.4656 0.3703
0.1210 0.1210 0.2684 0.2696 0.2696 0.2808 0.1339 0.0290 0.0145 0.0064
0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8927.16358716
-Hartree energ DENC = -12403.22379555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.89213064
PAW double counting = 12849.89414913 -12291.63222321
entropy T*S EENTRO = 0.02675658
eigenvalues EBANDS = -777.84552676
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.42139561 eV
energy without entropy = -173.44815219 energy(sigma->0) = -173.43031447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 1767
total energy-change (2. order) :-0.1484940E+00 (-0.2101680E-02)
number of electron 135.9999973 magnetization -0.0062223
augmentation part -6.9191165 magnetization -0.0048324
Broyden mixing:
rms(total) = 0.33284E-01 rms(broyden)= 0.33281E-01
rms(prec ) = 0.33602E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1301
7.9440 6.8512 3.5268 3.5268 2.3773 2.3773 2.1023 1.5214 0.4913 1.1098
1.1098 0.8470 0.8470 0.9278 0.9278 0.9800 0.6720 0.6720 0.7695 0.7695
0.2581 0.2581 0.6140 0.6140 0.5976 0.5976 0.5598 0.5598 0.1210 0.1210
0.4493 0.4493 0.3703 0.2684 0.4048 0.4048 0.0290 0.0145 0.1339 0.2825
0.0004 0.0064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8927.16358716
-Hartree energ DENC = -12403.09906876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.89283491
PAW double counting = 12849.22197003 -12290.97431548
entropy T*S EENTRO = 0.02675692
eigenvalues EBANDS = -778.10377228
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.56988963 eV
energy without entropy = -173.59664656 energy(sigma->0) = -173.57880861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 1653
total energy-change (2. order) : 0.1153931E+01 (-0.9805872E-01)
number of electron 135.9999973 magnetization -0.0069045
augmentation part -6.9208332 magnetization -0.0037997
Broyden mixing:
rms(total) = 0.10491E+00 rms(broyden)= 0.10488E+00
rms(prec ) = 0.10827E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1191
7.9338 6.7843 3.4958 3.4958 2.4774 2.4774 2.0116 1.5373 0.9150 0.9150
1.1193 1.1193 0.5442 0.9906 0.9169 0.9169 0.8315 0.8315 0.7655 0.7655
0.2581 0.2581 0.6031 0.6031 0.6006 0.6006 0.5612 0.5612 0.1210 0.1210
0.3703 0.4503 0.4503 0.4223 0.4223 0.2684 0.0290 0.0145 0.1339 0.1391
0.0064 0.0004 0.2828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8927.16358716
-Hartree energ DENC = -12403.08169856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.89319420
PAW double counting = 12848.85885907 -12290.61227722
entropy T*S EENTRO = 0.02676157
eigenvalues EBANDS = -776.96578392
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.41595842 eV
energy without entropy = -172.44271999 energy(sigma->0) = -172.42487894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 1740
total energy-change (2. order) :-0.7022517E+00 (-0.3691767E-01)
number of electron 135.9999973 magnetization -0.0065022
augmentation part -6.9199222 magnetization -0.0043376
Broyden mixing:
rms(total) = 0.54816E-01 rms(broyden)= 0.54808E-01
rms(prec ) = 0.55968E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1027
7.9865 6.7868 3.5120 3.5120 2.4317 2.4317 2.1023 1.4226 0.5450 0.5450
1.1181 1.1181 1.0612 0.9198 0.9198 0.7763 0.7763 0.8342 0.8342 0.7675
0.7675 0.2581 0.2581 0.6247 0.6247 0.5602 0.5602 0.5886 0.5886 0.1210
0.1210 0.4351 0.4351 0.3703 0.4587 0.4286 0.2684 0.0290 0.0145 0.1339
0.1799 0.0004 0.0064 0.2830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8927.16358716
-Hartree energ DENC = -12402.98759010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.89385376
PAW double counting = 12848.00549647 -12289.76495231
entropy T*S EENTRO = 0.02675444
eigenvalues EBANDS = -777.75543974
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.11821016 eV
energy without entropy = -173.14496460 energy(sigma->0) = -173.12712831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 1485
total energy-change (2. order) : 0.1507993E+00 (-0.1827992E-02)
number of electron 135.9999973 magnetization 0.0257535
augmentation part -6.9200447 magnetization 0.0280312
Broyden mixing:
rms(total) = 0.63935E-01 rms(broyden)= 0.63935E-01
rms(prec ) = 0.65460E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0031
6.3549 4.1117 2.8484 2.8484 2.0317 2.0317 1.8745 1.8745 0.7647 0.7647
1.0086 1.0086 0.9864 0.9864 0.8945 0.8945 0.4989 0.4989 0.0381 0.0236
0.0118 0.0118 0.0004 0.5041 0.5041 0.1134 0.1134 0.1938 0.2220 0.3510
0.3510 0.6322 0.6322 0.6907 0.6907 0.5669 0.5669 0.6133 0.5320 0.4798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8927.16358716
-Hartree energ DENC = -12402.97799970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.89372340
PAW double counting = 12847.68295332 -12289.44488791
entropy T*S EENTRO = 0.02675523
eigenvalues EBANDS = -777.61188322
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.96741082 eV
energy without entropy = -172.99416605 energy(sigma->0) = -172.97632923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 1941
total energy-change (2. order) :-0.1154747E+01 (-0.7839087E-01)
number of electron 135.9999973 magnetization 0.0095043
augmentation part -6.9185540 magnetization 0.0093566
Broyden mixing:
rms(total) = 0.47586E-01 rms(broyden)= 0.47540E-01
rms(prec ) = 0.49181E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0085
6.5847 4.2884 2.8406 2.8406 2.0355 2.0355 1.8393 1.8393 0.7663 0.7663
1.2639 1.0360 1.0360 0.8971 0.8971 0.4999 0.4999 0.6123 0.6123 0.0236
0.0236 0.0101 0.0101 0.0005 0.1250 0.1250 0.1877 0.2240 0.3348 0.3348
0.4704 0.4704 0.7560 0.7560 0.7347 0.7347 0.5940 0.5940 0.6078 0.5209
0.5209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8927.16358716
-Hartree energ DENC = -12402.73968177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.89658428
PAW double counting = 12855.71216417 -12297.50525666
entropy T*S EENTRO = 0.02674786
eigenvalues EBANDS = -778.97092154
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.12215737 eV
energy without entropy = -174.14890523 energy(sigma->0) = -174.13107332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 1755
total energy-change (2. order) :-0.8590890E+00 (-0.4681617E-01)
number of electron 135.9999973 magnetization 0.0074049
augmentation part -6.9185551 magnetization 0.0080157
Broyden mixing:
rms(total) = 0.83146E-01 rms(broyden)= 0.83103E-01
rms(prec ) = 0.87927E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9908
6.6121 4.3870 3.4013 2.8034 1.0885 1.9329 1.9329 1.8519 1.8519 1.2733
1.0232 1.0232 0.8550 0.8550 0.6057 0.6057 0.6210 0.6210 0.2696 0.2696
0.7195 0.7195 0.7331 0.7331 0.0622 0.0239 0.0239 0.0094 0.0094 0.0005
0.1165 0.1165 0.1671 0.2649 0.4226 0.4226 0.3476 0.6039 0.5753 0.5753
0.5352 0.5478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8927.16358716
-Hartree energ DENC = -12402.68676665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.90259107
PAW double counting = 12872.26429535 -12313.87027006
entropy T*S EENTRO = 0.02672412
eigenvalues EBANDS = -780.06401287
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.98124633 eV
energy without entropy = -175.00797045 energy(sigma->0) = -174.99015437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 2958
total energy-change (2. order) :-0.1500733E+04 (-0.1423625E+04)
number of electron 135.9999972 magnetization 0.0317766
augmentation part -6.9810440 magnetization 1.0477601
Broyden mixing:
rms(total) = 0.83541E+01 rms(broyden)= 0.80921E+01
rms(prec ) = 0.88470E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9687
6.6578 4.6285 3.3147 2.7022 1.8344 1.8344 1.8962 1.8962 0.8599 1.2842
0.9892 0.9892 0.6912 0.6912 0.8457 0.8457 0.8332 0.8332 0.5162 0.5162
0.2964 0.2964 0.5249 0.5249 0.6433 0.6433 0.6184 0.6184 0.5534 0.5534
0.5210 0.2772 0.2772 0.2636 0.1221 0.1221 0.0402 0.0402 0.0272 0.0272
0.0016 0.0004 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8927.16358716
-Hartree energ DENC = -12402.72189961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.90222347
PAW double counting = 12930.59339776 -12370.56071612
entropy T*S EENTRO = -0.02522542
eigenvalues EBANDS = -2282.34861500
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1675.71390701 eV
energy without entropy = -1675.68868159 energy(sigma->0) = -1675.70549854
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 2085
total energy-change (2. order) : 0.1512806E+04 (-0.8523764E+03)
number of electron 135.9999973 magnetization -0.1855394
augmentation part -6.8678271 magnetization 0.1089353
Broyden mixing:
rms(total) = 0.16800E+01 rms(broyden)= 0.25069E+00
rms(prec ) = 0.25943E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9468
6.6883 4.6225 3.2490 2.7800 1.9232 1.9232 1.8174 1.8174 0.8773 1.1686
0.6992 0.6992 0.9488 0.9488 0.9551 0.8634 0.8634 0.2976 0.2976 0.5183
0.5183 0.7708 0.5302 0.5302 0.6298 0.6298 0.6265 0.6265 0.5418 0.5418
0.5232 0.2815 0.2815 0.2602 0.1256 0.1256 0.0437 0.0437 0.0218 0.0218
0.0144 0.0111 0.0005 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8927.16358716
-Hartree energ DENC = -12403.43715532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.36535210
PAW double counting = 12867.15275796 -12308.97710279
entropy T*S EENTRO = -0.01403218
eigenvalues EBANDS = -772.51857903
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -162.90808862 eV
energy without entropy = -162.89405644 energy(sigma->0) = -162.90341123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 2214
total energy-change (2. order) :-0.9942513E+01 (-0.3846366E+01)
number of electron 135.9999973 magnetization -0.1065893
augmentation part -6.9165341 magnetization -0.0999326
Broyden mixing:
rms(total) = 0.34388E+00 rms(broyden)= 0.92314E-01
rms(prec ) = 0.95154E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8832
5.7375 4.0687 2.5332 2.5332 1.7991 1.3824 1.3824 0.9746 0.9746 1.0887
1.0172 1.0172 0.7474 0.7474 0.1656 0.4113 0.4113 0.0854 0.4035 0.4035
0.2546 0.2546 0.6285 0.6285 0.7530 0.4355 0.5191 0.5191 0.6620 0.6620
0.6265 0.6265 0.6162 0.1099 0.1099 0.0327 0.0051 0.0021 0.0000 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8927.16358716
-Hartree energ DENC = -12398.75177880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.35310848
PAW double counting = 13013.88321645 -12455.65329002
entropy T*S EENTRO = 0.02623821
eigenvalues EBANDS = -782.25325336
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.85060115 eV
energy without entropy = -172.87683936 energy(sigma->0) = -172.85934722
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 2190
total energy-change (2. order) :-0.1018700E+01 (-0.2128749E+00)
number of electron 135.9999973 magnetization -0.0282834
augmentation part -6.9217258 magnetization -0.0285876
Broyden mixing:
rms(total) = 0.95136E-01 rms(broyden)= 0.67090E-01
rms(prec ) = 0.67624E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8918
5.7340 4.1905 2.5588 2.5588 1.6261 1.5032 1.5032 0.7115 0.7115 0.9494
0.9494 0.2013 1.0852 1.0124 1.0124 0.0991 0.6778 0.6778 0.3066 0.3066
0.0342 0.0040 0.0040 0.0000 0.0004 0.1889 0.1889 0.1701 0.4215 0.4215
0.6189 0.6189 0.7790 0.4574 0.5171 0.6551 0.6551 0.6567 0.5936 0.5936
0.6103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8927.16358716
-Hartree energ DENC = -12400.73994697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.84328813
PAW double counting = 13050.54713129 -12492.29114584
entropy T*S EENTRO = 0.02673586
eigenvalues EBANDS = -780.82016261
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.86930155 eV
energy without entropy = -173.89603741 energy(sigma->0) = -173.87821351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 2217
total energy-change (2. order) :-0.1135908E+00 (-0.6063197E-02)
number of electron 135.9999973 magnetization -0.0309109
augmentation part -6.9195697 magnetization -0.0323728
Broyden mixing:
rms(total) = 0.68611E-01 rms(broyden)= 0.67241E-01
rms(prec ) = 0.68000E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9063
5.7309 4.3225 2.5506 2.5506 1.6551 1.6551 1.6096 0.8837 0.8837 0.9471
0.9471 0.2040 1.0891 1.0044 1.0044 0.0996 0.7324 0.7324 0.0334 0.0038
0.0038 0.0000 0.0004 0.3123 0.3123 0.1806 0.1806 0.1851 0.4333 0.4333
0.6562 0.6562 0.7758 0.4519 0.5070 0.5070 0.6684 0.6548 0.6548 0.6179
0.6179 0.6141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8927.16358716
-Hartree energ DENC = -12403.05725601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.88283009
PAW double counting = 13001.61399272 -12443.35831233
entropy T*S EENTRO = 0.02669869
eigenvalues EBANDS = -778.57656014
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.98289231 eV
energy without entropy = -174.00959100 energy(sigma->0) = -173.99179187
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 2211
total energy-change (2. order) :-0.2075932E+00 (-0.2000610E-02)
number of electron 135.9999973 magnetization -0.0304712
augmentation part -6.9196095 magnetization -0.0305952
Broyden mixing:
rms(total) = 0.64254E-01 rms(broyden)= 0.64202E-01
rms(prec ) = 0.65327E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9156
5.7501 4.3240 2.5582 2.5582 1.6836 1.6836 1.4306 1.4306 0.8944 0.8944
0.9471 0.9471 0.1637 0.1222 0.9919 0.9919 0.9534 0.9534 0.0334 0.0037
0.0037 0.0004 0.0000 0.3177 0.3177 0.1865 0.1865 0.1757 0.4341 0.4341
0.6264 0.6264 0.7774 0.4567 0.5194 0.5194 0.7153 0.6562 0.6562 0.6015
0.6015 0.6292 0.6144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8927.16358716
-Hartree energ DENC = -12403.67586183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.89149276
PAW double counting = 12964.10690923 -12405.85075181
entropy T*S EENTRO = 0.02658372
eigenvalues EBANDS = -778.15724691
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.19048550 eV
energy without entropy = -174.21706922 energy(sigma->0) = -174.19934674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 2145
total energy-change (2. order) : 0.1817790E+00 (-0.1318034E-02)
number of electron 135.9999973 magnetization -0.0177186
augmentation part -6.9196516 magnetization -0.0163985
Broyden mixing:
rms(total) = 0.68663E-01 rms(broyden)= 0.68658E-01
rms(prec ) = 0.69867E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9278
5.7538 4.3450 2.5543 2.5543 1.7269 1.7269 1.6608 1.6608 0.8964 0.8964
0.1970 0.9458 0.9458 1.1015 1.1015 0.0611 0.0364 0.0036 0.0036 0.0000
0.0003 0.3190 0.3190 0.1566 0.1995 0.1995 0.9231 0.9231 0.4288 0.4288
0.6538 0.6538 0.7906 0.7906 0.4577 0.5314 0.5314 0.5852 0.5852 0.6567
0.6567 0.6235 0.6235 0.6145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8927.16358716
-Hartree energ DENC = -12404.46672214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.89129948
PAW double counting = 12921.07287438 -12362.81851980
entropy T*S EENTRO = 0.02653588
eigenvalues EBANDS = -777.18295019
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.00870650 eV
energy without entropy = -174.03524239 energy(sigma->0) = -174.01755180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 2073
total energy-change (2. order) :-0.1389748E+00 (-0.1201800E-02)
number of electron 135.9999973 magnetization -0.0267529
augmentation part -6.9194856 magnetization -0.0254022
Broyden mixing:
rms(total) = 0.75247E-01 rms(broyden)= 0.75246E-01
rms(prec ) = 0.76565E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8014
4.3798 3.1248 2.6117 1.8789 1.4759 0.8193 0.8193 1.0916 1.0916 1.1190
1.1190 0.1998 1.1085 1.0276 0.1087 0.2877 0.2877 0.4957 0.4957 0.1884
0.1884 0.2610 0.3476 0.3476 0.7803 0.7019 0.7019 0.5851 0.5851 0.5409
0.6773 0.6773 0.6318 0.6318 0.6331 0.0285 0.0035 0.0035 0.0000 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8927.16358716
-Hartree energ DENC = -12404.87431146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.88725996
PAW double counting = 12899.46180636 -12341.20937735
entropy T*S EENTRO = 0.02655001
eigenvalues EBANDS = -776.91646370
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.14768126 eV
energy without entropy = -174.17423126 energy(sigma->0) = -174.15653126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 61) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.1013853E+00 (-0.1900391E-02)
number of electron 135.9999973 magnetization -0.0351483
augmentation part -6.9192146 magnetization -0.0331972
Broyden mixing:
rms(total) = 0.69059E-01 rms(broyden)= 0.69058E-01
rms(prec ) = 0.70779E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8032
4.4381 3.0994 2.6305 2.0340 1.7291 1.2156 1.2156 0.2275 1.1258 0.7273
0.7273 0.5236 0.5236 0.9323 0.9323 0.9616 0.9616 0.1201 0.1201 0.2999
0.2999 0.1427 0.2318 0.2318 0.7469 0.7469 0.5937 0.5937 0.4699 0.4699
0.6629 0.6629 0.6262 0.6262 0.6391 0.6093 0.0288 0.0024 0.0024 0.0001
0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8927.16358716
-Hartree energ DENC = -12405.15023700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.88544685
PAW double counting = 12896.55191808 -12338.29826038
entropy T*S EENTRO = 0.02653578
eigenvalues EBANDS = -776.74495102
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.24906653 eV
energy without entropy = -174.27560231 energy(sigma->0) = -174.25791179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 62) ---------------------------------------
eigenvalue-minimisations : 1965
total energy-change (2. order) :-0.2655560E+00 (-0.2629072E-02)
number of electron 135.9999973 magnetization -0.0404418
augmentation part -6.9190721 magnetization -0.0380892
Broyden mixing:
rms(total) = 0.68771E-01 rms(broyden)= 0.68769E-01
rms(prec ) = 0.71112E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8167
4.4771 3.1530 2.5761 1.9397 1.9397 1.4448 1.2987 1.2987 0.5296 0.5296
0.2976 0.2976 0.9362 0.9362 0.1450 1.0263 0.5567 0.5567 0.3118 0.3118
0.1598 0.1598 0.0302 0.0029 0.0029 0.0000 0.0003 0.2549 0.8519 0.8519
0.7916 0.4689 0.5258 0.5258 0.6567 0.6567 0.5753 0.6732 0.6309 0.6309
0.6430 0.6430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8927.16358716
-Hartree energ DENC = -12405.28476142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.88273449
PAW double counting = 12890.39980164 -12332.14763565
entropy T*S EENTRO = 0.02654098
eigenvalues EBANDS = -776.87720842
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.51462251 eV
energy without entropy = -174.54116349 energy(sigma->0) = -174.52346951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 63) ---------------------------------------
eigenvalue-minimisations : 1893
total energy-change (2. order) :-0.1278617E+00 (-0.6398121E-03)
number of electron 135.9999973 magnetization -0.0456964
augmentation part -6.9188999 magnetization -0.0432862
Broyden mixing:
rms(total) = 0.69052E-01 rms(broyden)= 0.69052E-01
rms(prec ) = 0.71753E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8362
4.5056 3.1453 2.5839 2.0851 2.0851 1.6043 1.2901 1.2901 0.8038 0.8038
0.2415 0.2415 0.1812 0.9376 0.9376 1.0299 0.5568 0.5568 0.8633 0.8633
0.2953 0.2953 0.0294 0.0033 0.0033 0.0000 0.0003 0.1540 0.2270 0.2270
0.8230 0.4592 0.5294 0.5294 0.7116 0.7116 0.5505 0.6193 0.6193 0.6646
0.6329 0.6329 0.6329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8927.16358716
-Hartree energ DENC = -12405.33542013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.87922918
PAW double counting = 12881.67521918 -12323.42478439
entropy T*S EENTRO = 0.02655736
eigenvalues EBANDS = -776.95620191
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.64248422 eV
energy without entropy = -174.66904157 energy(sigma->0) = -174.65133667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 64) ---------------------------------------
eigenvalue-minimisations : 1911
total energy-change (2. order) :-0.3054236E+00 (-0.3451133E-02)
number of electron 135.9999973 magnetization -0.0432527
augmentation part -6.9185781 magnetization -0.0408259
Broyden mixing:
rms(total) = 0.71589E-01 rms(broyden)= 0.71586E-01
rms(prec ) = 0.75283E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8524
4.5084 3.1714 2.4271 2.1396 2.1396 1.6003 1.4040 1.4040 1.0955 1.0955
0.5652 0.5652 0.2069 0.2533 0.2533 0.9590 0.9590 0.9342 0.9342 0.8518
0.8518 0.3035 0.3035 0.0282 0.0035 0.0035 0.0000 0.0003 0.1569 0.2334
0.2334 0.5444 0.5444 0.4521 0.7410 0.7410 0.5977 0.5977 0.5506 0.5975
0.6521 0.6336 0.6336 0.6329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8927.16358716
-Hartree energ DENC = -12405.44454996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.87576791
PAW double counting = 12869.98599674 -12311.73745971
entropy T*S EENTRO = 0.02657542
eigenvalues EBANDS = -777.15407729
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.94790785 eV
energy without entropy = -174.97448327 energy(sigma->0) = -174.95676633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 65) ---------------------------------------
eigenvalue-minimisations : 1809
total energy-change (2. order) :-0.5292028E+00 (-0.1125928E-01)
number of electron 135.9999973 magnetization -0.0440958
augmentation part -6.9181590 magnetization -0.0419244
Broyden mixing:
rms(total) = 0.82370E-01 rms(broyden)= 0.82357E-01
rms(prec ) = 0.87853E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7155
3.0947 2.1170 2.1170 1.9014 1.5316 1.5316 1.1156 1.1156 0.5351 0.5351
0.9651 0.9651 0.2042 0.2042 0.9861 0.1262 0.1953 0.1953 0.2540 0.2540
0.1110 0.1933 0.5196 0.5196 0.2784 0.7627 0.7627 0.4444 0.6872 0.6872
0.6253 0.6253 0.5608 0.6061 0.6490 0.6379 0.0035 0.0035 0.0002 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8927.16358716
-Hartree energ DENC = -12405.63152093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.87207822
PAW double counting = 12856.11760398 -12297.87030658
entropy T*S EENTRO = 0.02659376
eigenvalues EBANDS = -777.49877753
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -175.47711067 eV
energy without entropy = -175.50370443 energy(sigma->0) = -175.48597525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 66) ---------------------------------------
eigenvalue-minimisations : 2100
total energy-change (2. order) :-0.1007307E+03 (-0.8328719E+02)
number of electron 135.9999982 magnetization -0.0397187
augmentation part -6.8958272 magnetization -2.3167444
Broyden mixing:
rms(total) = 0.56270E+01 rms(broyden)= 0.54626E+01
rms(prec ) = 0.57523E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7089
3.1468 2.2045 2.2045 1.9102 1.5444 1.5444 1.1330 1.1330 1.0006 1.0006
0.5172 0.5172 0.2121 0.2121 0.9861 0.2389 0.2389 0.0888 0.2715 0.2715
0.1934 0.2794 0.5277 0.5277 0.7474 0.7474 0.6930 0.6930 0.4360 0.6543
0.6543 0.5416 0.6021 0.6333 0.6564 0.0959 0.0035 0.0035 0.0000 0.0002
0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8927.16358716
-Hartree energ DENC = -12405.70062700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.87180433
PAW double counting = 12857.63973712 -12299.37335465
entropy T*S EENTRO = -0.02372177
eigenvalues EBANDS = -878.12942337
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -276.20781914 eV
energy without entropy = -276.18409738 energy(sigma->0) = -276.19991189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 67) ---------------------------------------
eigenvalue-minimisations : 1761
total energy-change (2. order) : 0.1084634E+03 (-0.3730891E+03)
number of electron 135.9999973 magnetization -0.0854770
augmentation part -6.8818817 magnetization -0.0447796
Broyden mixing:
rms(total) = 0.11164E+01 rms(broyden)= 0.28352E+00
rms(prec ) = 0.28494E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6956
3.1415 2.2346 2.2346 1.9256 1.5690 1.5690 1.1528 1.1528 0.9877 0.9877
0.5297 0.5297 0.9825 0.2320 0.1799 0.2252 0.2252 0.1006 0.7736 0.7736
0.2664 0.2664 0.5260 0.5260 0.6630 0.6630 0.6598 0.6598 0.4501 0.6566
0.6366 0.6020 0.5451 0.2841 0.1920 0.0993 0.0036 0.0032 0.0032 0.0003
0.0002 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8927.16358716
-Hartree energ DENC = -12405.74772108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.17091500
PAW double counting = 12861.83453436 -12303.58440178
entropy T*S EENTRO = 0.02650075
eigenvalues EBANDS = -773.35378461
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -167.74441251 eV
energy without entropy = -167.77091326 energy(sigma->0) = -167.75324610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 68) ---------------------------------------
eigenvalue-minimisations : 1887
total energy-change (2. order) :-0.6695842E+01 (-0.5217940E+00)
number of electron 135.9999973 magnetization -0.0736574
augmentation part -6.9163815 magnetization -0.0682152
Broyden mixing:
rms(total) = 0.23235E+00 rms(broyden)= 0.84069E-01
rms(prec ) = 0.87585E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6865
3.1576 2.2800 2.2670 1.9122 1.5773 1.5773 1.1501 1.1501 1.0068 1.0068
0.4584 0.4584 0.9751 0.2371 0.3441 0.3441 0.7747 0.7747 0.5463 0.5463
0.6574 0.6574 0.6623 0.6623 0.6608 0.6366 0.6011 0.5435 0.4531 0.2719
0.2719 0.1003 0.1003 0.2858 0.1827 0.1095 0.0712 0.0397 0.0029 0.0029
0.0002 0.0002 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8927.16358716
-Hartree energ DENC = -12408.07748919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.56052220
PAW double counting = 12941.95268337 -12383.70037147
entropy T*S EENTRO = 0.02670894
eigenvalues EBANDS = -774.33263859
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.44025428 eV
energy without entropy = -174.46696322 energy(sigma->0) = -174.44915726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 69) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) : 0.4428577E+00 (-0.4327162E-01)
number of electron 135.9999973 magnetization -0.0493095
augmentation part -6.9178421 magnetization -0.0468643
Broyden mixing:
rms(total) = 0.83698E-01 rms(broyden)= 0.71001E-01
rms(prec ) = 0.72812E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6848
3.1400 2.4281 2.2351 1.9054 1.5740 1.5740 1.1678 1.1678 0.9753 0.8743
0.8743 0.3173 0.3173 0.4760 0.4760 0.2003 0.7012 0.7012 0.2528 0.2528
0.7629 0.7629 0.6337 0.6337 0.6584 0.6584 0.6702 0.6364 0.6032 0.5443
0.2857 0.2857 0.4567 0.0837 0.2680 0.2680 0.1766 0.0981 0.0263 0.0034
0.0034 0.0002 0.0002 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8927.16358716
-Hartree energ DENC = -12406.95150986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.81919819
PAW double counting = 12965.31209399 -12407.07108701
entropy T*S EENTRO = 0.02667232
eigenvalues EBANDS = -774.74574266
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.99739656 eV
energy without entropy = -174.02406888 energy(sigma->0) = -174.00628733
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 70) ---------------------------------------
eigenvalue-minimisations : 2010
total energy-change (2. order) :-0.2280882E-01 (-0.1826034E-02)
number of electron 135.9999973 magnetization -0.0384237
augmentation part -6.9187299 magnetization -0.0368100
Broyden mixing:
rms(total) = 0.66584E-01 rms(broyden)= 0.66000E-01
rms(prec ) = 0.67636E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6530
2.2554 2.2554 1.7819 1.7819 1.0685 1.0685 1.2437 1.2437 0.5279 0.5279
1.0822 1.0822 0.9446 0.5968 0.5968 0.8130 0.8130 0.1490 0.3062 0.3062
0.6744 0.6397 0.6397 0.6291 0.5745 0.4972 0.4972 0.4651 0.3317 0.2187
0.2187 0.0819 0.1252 0.0606 0.0096 0.0096 0.0007 0.0007 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8927.16358716
-Hartree energ DENC = -12406.55677306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.84906533
PAW double counting = 12923.37189858 -12365.13377049
entropy T*S EENTRO = 0.02666753
eigenvalues EBANDS = -775.13053746
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.02020538 eV
energy without entropy = -174.04687291 energy(sigma->0) = -174.02909456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 71) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1511522E+01 (-0.7455785E-01)
number of electron 135.9999973 magnetization -0.0435701
augmentation part -6.9174759 magnetization -0.0418702
Broyden mixing:
rms(total) = 0.86675E-01 rms(broyden)= 0.86630E-01
rms(prec ) = 0.92654E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6348
2.2884 2.2884 1.7100 1.7100 1.2324 1.2324 0.5881 0.5881 0.4562 0.8838
0.8838 1.0742 1.0742 0.9445 0.4358 0.4358 0.7769 0.7769 0.6851 0.6600
0.6600 0.6192 0.6192 0.5541 0.4884 0.4884 0.2919 0.2919 0.1796 0.3558
0.2695 0.0805 0.0805 0.0572 0.1548 0.1035 0.0034 0.0034 0.0001 0.0001
0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8927.16358716
-Hartree energ DENC = -12406.86316539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.85033063
PAW double counting = 12899.21446737 -12340.96610234
entropy T*S EENTRO = 0.02668731
eigenvalues EBANDS = -776.34465860
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -175.53172744 eV
energy without entropy = -175.55841475 energy(sigma->0) = -175.54062321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 72) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.9767947E+00 (-0.3570528E-01)
number of electron 135.9999973 magnetization -0.0376877
augmentation part -6.9178899 magnetization -0.0358882
Broyden mixing:
rms(total) = 0.66067E-01 rms(broyden)= 0.66048E-01
rms(prec ) = 0.69176E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7004
2.3835 2.3835 2.2470 2.2470 1.7047 1.7047 0.5304 0.5304 0.8971 0.8971
1.1644 0.9247 0.9247 0.9732 0.9732 0.0989 0.0989 0.5278 0.5278 0.3119
0.3119 0.7430 0.7430 0.6779 0.6326 0.6326 0.6226 0.6226 0.5470 0.4481
0.4176 0.3458 0.2311 0.1512 0.1512 0.0667 0.0097 0.0097 0.0007 0.0007
0.0003 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8927.16358716
-Hartree energ DENC = -12406.53151007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.85780116
PAW double counting = 12896.39068440 -12338.14725975
entropy T*S EENTRO = 0.02667682
eigenvalues EBANDS = -775.68709785
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.55493277 eV
energy without entropy = -174.58160958 energy(sigma->0) = -174.56382504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 73) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) : 0.5044599E-01 (-0.5513852E-03)
number of electron 135.9999973 magnetization -0.0323370
augmentation part -6.9179327 magnetization -0.0307988
Broyden mixing:
rms(total) = 0.64903E-01 rms(broyden)= 0.64902E-01
rms(prec ) = 0.67823E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7217
2.2028 2.2028 2.3904 2.2056 1.7529 1.7529 1.5240 0.6888 0.6888 0.9690
0.9690 1.0857 0.7230 0.7230 0.9622 0.9622 0.8832 0.7421 0.7421 0.1088
0.3304 0.3304 0.6900 0.6221 0.6221 0.6250 0.6250 0.5729 0.4412 0.4412
0.3390 0.3390 0.2436 0.2436 0.0713 0.1348 0.0702 0.0049 0.0049 0.0028
0.0005 0.0001 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8927.16358716
-Hartree energ DENC = -12406.45436590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.86023551
PAW double counting = 12890.23785560 -12331.99143086
entropy T*S EENTRO = 0.02667687
eigenvalues EBANDS = -775.71436183
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.50448678 eV
energy without entropy = -174.53116365 energy(sigma->0) = -174.51337907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 74) ---------------------------------------
eigenvalue-minimisations : 3108
total energy-change (2. order) :-0.5384038E+04 (-0.4954648E+04)
number of electron 135.9999981 magnetization -0.0354999
augmentation part -6.8630858 magnetization 2.1306765
Broyden mixing:
rms(total) = 0.91300E+01 rms(broyden)= 0.88301E+01
rms(prec ) = 0.95855E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7041
2.1978 2.1978 2.4028 2.1990 1.7617 1.7617 1.4942 0.6889 0.6889 0.9658
0.9658 0.7234 0.7234 1.0341 0.9611 0.9611 0.8977 0.7427 0.7427 0.3337
0.3337 0.6814 0.6206 0.6206 0.6267 0.6267 0.5784 0.4411 0.4411 0.3397
0.3397 0.2447 0.2447 0.1001 0.0791 0.1365 0.0645 0.0048 0.0047 0.0047
0.0002 0.0001 0.0006 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8927.16358716
-Hartree energ DENC = -12406.68343543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.85979907
PAW double counting = 12881.07275272 -12322.20988330
entropy T*S EENTRO = 0.00236227
eigenvalues EBANDS = -6160.11633428
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5558.54296224 eV
energy without entropy = -5558.54532451 energy(sigma->0) = -5558.54374967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 75) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) : 0.3858880E+04 (-0.8096349E+03)
number of electron 135.9999976 magnetization -0.0143417
augmentation part -6.9698614 magnetization 3.6922417
Broyden mixing:
rms(total) = 0.66242E+01 rms(broyden)= 0.64478E+01
rms(prec ) = 0.67009E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6532
2.5873 1.6132 1.6132 1.6540 1.6540 0.9530 0.9530 1.3823 1.3823 0.4510
0.4510 1.0045 1.0045 0.9350 0.9350 0.7677 0.7677 0.2872 0.2872 0.4953
0.4953 0.6479 0.6479 0.6264 0.6000 0.5638 0.4732 0.2845 0.1871 0.1871
0.1323 0.0529 0.0249 0.0156 0.0040 0.0033 0.0017 0.0002 0.0001 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8927.16358716
-Hartree energ DENC = -12408.28559327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -251.35867689
PAW double counting = 12902.60441047 -12344.38130711
entropy T*S EENTRO = -0.01884310
eigenvalues EBANDS = -2305.47463203
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1699.66326708 eV
energy without entropy = -1699.64442398 energy(sigma->0) = -1699.65698605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 76) ---------------------------------------
eigenvalue-minimisations : 2226
total energy-change (2. order) : 0.1535264E+04 (-0.6654043E+03)
number of electron 135.9999973 magnetization -0.0271981
augmentation part -6.9121982 magnetization -0.0211857
Broyden mixing:
rms(total) = 0.17914E+01 rms(broyden)= 0.14341E+00
rms(prec ) = 0.14732E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6408
2.6097 1.6114 1.6114 1.5932 1.5932 1.4360 1.4360 0.9428 0.9428 1.0232
1.0232 1.0068 0.4788 0.4788 0.8941 0.7793 0.7793 0.6500 0.6500 0.4809
0.4809 0.6227 0.5971 0.5643 0.4724 0.2705 0.2705 0.2770 0.1944 0.1944
0.1817 0.0361 0.0361 0.0289 0.0083 0.0083 0.0045 0.0030 0.0006 0.0003
0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8927.16358716
-Hartree energ DENC = -12409.98112501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -251.38106264
PAW double counting = 12835.73666370 -12277.49728811
entropy T*S EENTRO = 0.02646421
eigenvalues EBANDS = -768.55461638
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -164.39958938 eV
energy without entropy = -164.42605358 energy(sigma->0) = -164.40841078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 77) ---------------------------------------
eigenvalue-minimisations : 2271
total energy-change (2. order) :-0.7978634E+01 (-0.6331526E+00)
number of electron 135.9999973 magnetization -0.0696298
augmentation part -6.9171793 magnetization -0.0701327
Broyden mixing:
rms(total) = 0.37489E+00 rms(broyden)= 0.11887E+00
rms(prec ) = 0.12376E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6512
2.5998 1.6374 1.6374 1.5949 1.5949 1.4396 0.9741 0.9741 1.2575 1.2575
0.3879 0.6326 0.6326 1.0587 0.9833 0.9042 0.7444 0.7444 0.6572 0.6457
0.6457 0.4718 0.4718 0.5967 0.5673 0.4949 0.2640 0.2640 0.2771 0.2771
0.3005 0.1804 0.1090 0.0222 0.0206 0.0206 0.0035 0.0025 0.0009 0.0009
0.0001 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8927.16358716
-Hartree energ DENC = -12411.69999121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.09750522
PAW double counting = 12763.72195488 -12205.51823889
entropy T*S EENTRO = 0.02716048
eigenvalues EBANDS = -769.06297801
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.37822313 eV
energy without entropy = -172.40538361 energy(sigma->0) = -172.38727662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 78) ---------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) :-0.9486207E-01 (-0.8622297E-01)
number of electron 135.9999973 magnetization -0.0660093
augmentation part -6.9164898 magnetization -0.0663768
Broyden mixing:
rms(total) = 0.15640E+00 rms(broyden)= 0.13864E+00
rms(prec ) = 0.14307E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6709
2.6169 1.5209 1.5209 1.5831 1.5831 1.6847 1.5516 1.5516 0.6815 0.9967
0.9967 1.0739 0.6178 0.6178 0.9760 0.9071 0.6924 0.6924 0.6919 0.6919
0.2641 0.2641 0.3841 0.3841 0.6278 0.6278 0.5971 0.4762 0.4762 0.4550
0.2881 0.2881 0.2848 0.1072 0.0250 0.0250 0.0153 0.0029 0.0029 0.0029
0.0002 0.0002 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8927.16358716
-Hartree energ DENC = -12411.93536176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.75187053
PAW double counting = 12793.44677516 -12235.26494201
entropy T*S EENTRO = 0.02702888
eigenvalues EBANDS = -768.24608979
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.47308520 eV
energy without entropy = -172.50011407 energy(sigma->0) = -172.48209482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 79) ---------------------------------------
eigenvalue-minimisations : 2280
total energy-change (2. order) :-0.4352419E+00 (-0.2664154E-01)
number of electron 135.9999973 magnetization -0.0692313
augmentation part -6.9163235 magnetization -0.0686086
Broyden mixing:
rms(total) = 0.10982E+00 rms(broyden)= 0.10884E+00
rms(prec ) = 0.11309E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6801
2.3299 2.3299 1.6501 1.6501 1.6805 1.6805 1.5014 1.5014 0.4885 0.4885
1.1169 1.1169 0.9750 0.9750 0.9152 0.4212 0.4212 0.7884 0.4978 0.4978
0.6703 0.6703 0.6310 0.6310 0.4907 0.4907 0.6081 0.5976 0.5134 0.3940
0.2577 0.2577 0.2272 0.2272 0.1537 0.0304 0.0172 0.0172 0.0038 0.0032
0.0032 0.0002 0.0002 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8927.16358716
-Hartree energ DENC = -12412.04223423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.80348094
PAW double counting = 12807.40578449 -12249.24655623
entropy T*S EENTRO = 0.02698879
eigenvalues EBANDS = -768.50020383
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.90832711 eV
energy without entropy = -172.93531590 energy(sigma->0) = -172.91732337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 80) ---------------------------------------
eigenvalue-minimisations : 2028
total energy-change (2. order) : 0.6591110E+01 (-0.2419491E+01)
number of electron 135.9999972 magnetization -0.0913884
augmentation part -6.9267313 magnetization -0.0884268
Broyden mixing:
rms(total) = 0.42669E+00 rms(broyden)= 0.42662E+00
rms(prec ) = 0.46203E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6474
1.6316 1.6316 1.7549 1.7549 1.7551 1.7551 1.3122 1.3122 0.4309 0.6715
0.6715 0.9496 0.7633 0.7633 0.7811 0.7811 0.7674 0.4875 0.4875 0.6806
0.6301 0.6301 0.5371 0.5371 0.5920 0.5663 0.2939 0.2939 0.1646 0.1646
0.1089 0.0795 0.0795 0.0420 0.0130 0.0138 0.0056 0.0012 0.0012 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8927.16358716
-Hartree energ DENC = -12411.69842092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.82777198
PAW double counting = 12817.57729682 -12259.65100340
entropy T*S EENTRO = 0.02704232
eigenvalues EBANDS = -761.99573490
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -166.31721721 eV
energy without entropy = -166.34425953 energy(sigma->0) = -166.32623131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 81) ---------------------------------------
eigenvalue-minimisations : 1974
total energy-change (2. order) :-0.7493539E+01 (-0.2375321E+01)
number of electron 135.9999973 magnetization -0.0705343
augmentation part -6.9183528 magnetization -0.0668387
Broyden mixing:
rms(total) = 0.90425E-01 rms(broyden)= 0.90060E-01
rms(prec ) = 0.94066E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6461
1.9276 1.8259 1.8259 1.6237 1.6237 1.6539 1.2909 1.2909 0.4198 0.7215
0.7215 0.9497 0.7758 0.7758 0.7647 0.7647 0.7693 0.6861 0.6348 0.6348
0.5500 0.5500 0.5763 0.5763 0.4588 0.4588 0.3507 0.3507 0.3055 0.1725
0.1725 0.0903 0.0590 0.0590 0.0440 0.0253 0.0031 0.0031 0.0013 0.0002
0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8927.16358716
-Hartree energ DENC = -12410.26482306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.84093297
PAW double counting = 12889.43341457 -12331.19871982
entropy T*S EENTRO = 0.02685219
eigenvalues EBANDS = -771.21792183
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.81075607 eV
energy without entropy = -173.83760826 energy(sigma->0) = -173.81970680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 82) ---------------------------------------
eigenvalue-minimisations : 1965
total energy-change (2. order) :-0.1125596E+00 (-0.7555873E-01)
number of electron 135.9999973 magnetization -0.0662100
augmentation part -6.9159320 magnetization -0.0647393
Broyden mixing:
rms(total) = 0.82970E-01 rms(broyden)= 0.82907E-01
rms(prec ) = 0.87407E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6523
1.7467 1.7467 1.9269 1.8112 1.8112 1.6520 1.3373 1.3373 0.7665 0.7665
0.3276 0.7721 0.7721 0.9585 0.7622 0.7622 0.7689 0.5585 0.5585 0.6901
0.6408 0.6408 0.6415 0.5785 0.5785 0.5767 0.4174 0.3985 0.3049 0.1956
0.1582 0.1147 0.1147 0.0499 0.0499 0.0575 0.0351 0.0036 0.0032 0.0019
0.0019 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8927.16358716
-Hartree energ DENC = -12410.37882712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.84899162
PAW double counting = 12876.38042411 -12318.14863712
entropy T*S EENTRO = 0.02684385
eigenvalues EBANDS = -771.20550264
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.92331570 eV
energy without entropy = -173.95015955 energy(sigma->0) = -173.93226365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 83) ---------------------------------------
eigenvalue-minimisations : 1983
total energy-change (2. order) : 0.8906444E+00 (-0.2588434E-01)
number of electron 135.9999973 magnetization -0.0617423
augmentation part -6.9167548 magnetization -0.0601426
Broyden mixing:
rms(total) = 0.75638E-01 rms(broyden)= 0.75631E-01
rms(prec ) = 0.79066E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6654
2.0666 1.7015 1.7015 1.7399 1.7399 1.6186 1.6186 1.4558 0.9449 0.9449
0.9640 0.2514 0.7648 0.7648 0.6098 0.6098 0.3932 0.3932 0.7648 0.7648
0.7594 0.6795 0.6384 0.6384 0.5314 0.5314 0.5552 0.5552 0.5598 0.2790
0.2790 0.2751 0.0841 0.0841 0.0599 0.1536 0.1047 0.0210 0.0040 0.0040
0.0010 0.0010 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8927.16358716
-Hartree energ DENC = -12409.65416884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.86377100
PAW double counting = 12878.22743589 -12320.00146006
entropy T*S EENTRO = 0.02683165
eigenvalues EBANDS = -771.01891377
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.03267129 eV
energy without entropy = -173.05950294 energy(sigma->0) = -173.04161517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 84) ---------------------------------------
eigenvalue-minimisations : 1929
total energy-change (2. order) :-0.9282101E+00 (-0.2454843E-01)
number of electron 135.9999973 magnetization -0.0374779
augmentation part -6.9165686 magnetization -0.0356056
Broyden mixing:
rms(total) = 0.65843E-01 rms(broyden)= 0.65839E-01
rms(prec ) = 0.70489E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6809
1.9227 1.9227 1.8625 1.8625 1.8044 1.7399 1.4438 1.4438 0.9794 0.9794
0.6124 0.6124 0.2540 0.9655 0.8533 0.8533 0.7438 0.7438 0.7478 0.5509
0.5509 0.6812 0.6478 0.6478 0.6157 0.5541 0.5541 0.5574 0.4211 0.4211
0.4463 0.2459 0.2459 0.1545 0.0737 0.0737 0.1010 0.0270 0.0270 0.0057
0.0057 0.0011 0.0011 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8927.16358716
-Hartree energ DENC = -12409.06656627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.87593048
PAW double counting = 12898.33365202 -12340.09586328
entropy T*S EENTRO = 0.02678127
eigenvalues EBANDS = -772.53432955
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.96088143 eV
energy without entropy = -173.98766270 energy(sigma->0) = -173.96980852
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 85) ---------------------------------------
eigenvalue-minimisations : 2028
total energy-change (2. order) : 0.7411139E-01 (-0.9551755E-03)
number of electron 135.9999973 magnetization -0.0378959
augmentation part -6.9161497 magnetization -0.0361739
Broyden mixing:
rms(total) = 0.61936E-01 rms(broyden)= 0.61936E-01
rms(prec ) = 0.66667E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6484
1.9666 1.6236 1.6236 1.6771 1.6771 1.4834 1.4834 1.1856 1.1856 0.2197
0.9010 0.9010 0.3114 0.3114 0.4969 0.4969 0.7605 0.7605 0.7521 0.6693
0.6693 0.6477 0.6281 0.6281 0.5979 0.5979 0.5226 0.4066 0.2380 0.2045
0.0655 0.0954 0.0563 0.0563 0.0230 0.0053 0.0053 0.0020 0.0003 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8927.16358716
-Hartree energ DENC = -12409.04971974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.88267142
PAW double counting = 12885.03359303 -12326.78582723
entropy T*S EENTRO = 0.02676840
eigenvalues EBANDS = -772.48028792
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.88677004 eV
energy without entropy = -173.91353844 energy(sigma->0) = -173.89569284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 86) ---------------------------------------
eigenvalue-minimisations : 2055
total energy-change (2. order) :-0.1522687E+00 (-0.6640356E-03)
number of electron 135.9999973 magnetization -0.0259512
augmentation part -6.9162893 magnetization -0.0240117
Broyden mixing:
rms(total) = 0.60592E-01 rms(broyden)= 0.60591E-01
rms(prec ) = 0.65430E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6566
1.7252 1.7252 1.9706 1.7834 1.7834 1.4249 1.4249 1.2096 1.2096 0.9221
0.9221 0.3947 0.3947 0.4807 0.4807 0.7845 0.7845 0.7647 0.6764 0.6764
0.6482 0.6482 0.6053 0.6053 0.6324 0.5895 0.4783 0.3051 0.2407 0.0958
0.2087 0.1173 0.0637 0.0500 0.0500 0.0301 0.0060 0.0060 0.0032 0.0003
0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8927.16358716
-Hartree energ DENC = -12408.69287654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.88279261
PAW double counting = 12882.50416166 -12324.26208584
entropy T*S EENTRO = 0.02676164
eigenvalues EBANDS = -772.98358192
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.03903876 eV
energy without entropy = -174.06580040 energy(sigma->0) = -174.04795930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 87) ---------------------------------------
eigenvalue-minimisations : 2019
total energy-change (2. order) : 0.6922300E+00 (-0.2719706E-01)
number of electron 135.9999973 magnetization -0.0154301
augmentation part -6.9175672 magnetization -0.0131557
Broyden mixing:
rms(total) = 0.55853E-01 rms(broyden)= 0.55842E-01
rms(prec ) = 0.58797E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6742
1.7326 1.7326 2.0041 1.8124 1.8124 1.4848 1.4508 1.4508 0.9960 0.9960
1.0323 0.1804 0.8882 0.8882 0.3872 0.3872 0.7838 0.7014 0.7014 0.4763
0.4763 0.5629 0.5629 0.6607 0.6607 0.6363 0.5906 0.5906 0.5898 0.0738
0.3156 0.2178 0.2178 0.1381 0.0393 0.0393 0.0261 0.0136 0.0022 0.0022
0.0000 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8927.16358716
-Hartree energ DENC = -12408.47725042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.88442359
PAW double counting = 12883.91388554 -12325.67273437
entropy T*S EENTRO = 0.02674480
eigenvalues EBANDS = -772.50440558
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.34680878 eV
energy without entropy = -173.37355358 energy(sigma->0) = -173.35572371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 88) ---------------------------------------
eigenvalue-minimisations : 1893
total energy-change (2. order) :-0.6071533E-01 (-0.4725204E-03)
number of electron 135.9999973 magnetization -0.0006872
augmentation part -6.9176759 magnetization 0.0012279
Broyden mixing:
rms(total) = 0.53790E-01 rms(broyden)= 0.53790E-01
rms(prec ) = 0.56832E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6963
2.5134 1.7571 1.7571 1.8827 1.6272 1.5669 1.5669 1.3887 1.3887 0.9482
0.9482 1.0265 0.1611 0.4150 0.4150 0.8609 0.7317 0.7317 0.6954 0.6954
0.5858 0.5858 0.4760 0.4760 0.6411 0.6411 0.5963 0.5963 0.5733 0.5920
0.3477 0.2494 0.1538 0.1538 0.0561 0.0561 0.0327 0.0327 0.0105 0.0024
0.0024 0.0005 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8927.16358716
-Hartree energ DENC = -12408.43120895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.88366447
PAW double counting = 12881.98681361 -12323.74616487
entropy T*S EENTRO = 0.02674865
eigenvalues EBANDS = -772.61142294
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.40752411 eV
energy without entropy = -173.43427276 energy(sigma->0) = -173.41644032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 89) ---------------------------------------
eigenvalue-minimisations : 1866
total energy-change (2. order) :-0.6214078E+00 (-0.1480989E-01)
number of electron 135.9999973 magnetization 0.0043983
augmentation part -6.9172013 magnetization 0.0060851
Broyden mixing:
rms(total) = 0.60758E-01 rms(broyden)= 0.60752E-01
rms(prec ) = 0.64643E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7069
2.8992 1.9709 1.5974 1.5974 1.6854 1.6854 1.6164 1.3583 1.3583 1.2842
0.1921 0.8993 0.8993 0.4255 0.4255 0.8642 0.7178 0.7178 0.7776 0.6955
0.6955 0.4755 0.4755 0.6410 0.6410 0.5984 0.5984 0.6136 0.5690 0.5871
0.4064 0.3825 0.2512 0.0822 0.1379 0.1379 0.0428 0.0428 0.0436 0.0091
0.0015 0.0015 0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8927.16358716
-Hartree energ DENC = -12408.28097391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.88280201
PAW double counting = 12877.48362233 -12319.18930293
entropy T*S EENTRO = 0.02674990
eigenvalues EBANDS = -773.43760010
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.02893188 eV
energy without entropy = -174.05568177 energy(sigma->0) = -174.03784851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 90) ---------------------------------------
eigenvalue-minimisations : 1821
total energy-change (2. order) :-0.1368563E+00 (-0.1456681E-01)
number of electron 135.9999973 magnetization 0.0056511
augmentation part -6.9168674 magnetization 0.0065090
Broyden mixing:
rms(total) = 0.59809E-01 rms(broyden)= 0.59801E-01
rms(prec ) = 0.64629E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6899
2.9465 1.6174 1.6174 1.8238 1.7244 1.2894 1.2894 1.0044 1.0044 1.2028
0.4024 0.8774 0.8774 0.7905 0.7905 0.4910 0.4910 0.5327 0.5327 0.6781
0.6781 0.5804 0.5804 0.6228 0.5943 0.5943 0.5783 0.4533 0.4533 0.1747
0.0601 0.0601 0.0275 0.0607 0.0607 0.0286 0.0024 0.0024 0.0000 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8927.16358716
-Hartree energ DENC = -12408.28816781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.88219150
PAW double counting = 12872.12142979 -12313.86164676
entropy T*S EENTRO = 0.02675346
eigenvalues EBANDS = -773.53334018
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.16578816 eV
energy without entropy = -174.19254162 energy(sigma->0) = -174.17470598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 91) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.1159568E+01 (-0.7586499E-01)
number of electron 135.9999973 magnetization 0.0066412
augmentation part -6.9182710 magnetization 0.0087716
Broyden mixing:
rms(total) = 0.68902E-01 rms(broyden)= 0.68882E-01
rms(prec ) = 0.71325E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7002
2.9782 1.9345 1.5679 1.5679 1.6229 1.6229 1.3194 1.3194 0.3533 1.2227
0.9292 0.9292 0.8974 0.6178 0.6178 0.4972 0.4972 0.7702 0.7473 0.4882
0.4882 0.6628 0.6628 0.5981 0.5981 0.6004 0.6004 0.6427 0.4872 0.3565
0.2315 0.0599 0.0599 0.0689 0.0478 0.0220 0.0160 0.0032 0.0032 0.0002
0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8927.16358716
-Hartree energ DENC = -12408.24470566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.88346634
PAW double counting = 12870.11409540 -12311.86098541
entropy T*S EENTRO = 0.02674923
eigenvalues EBANDS = -772.40928179
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.00621972 eV
energy without entropy = -173.03296894 energy(sigma->0) = -173.01513613
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 92) ---------------------------------------
eigenvalue-minimisations : 1866
total energy-change (2. order) : 0.1155483E+01 (-0.1096773E+00)
number of electron 135.9999973 magnetization 0.0074556
augmentation part -6.9199664 magnetization 0.0111730
Broyden mixing:
rms(total) = 0.14751E+00 rms(broyden)= 0.14749E+00
rms(prec ) = 0.15240E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6976
3.1413 1.6337 1.6337 1.7797 1.5914 1.5914 1.3628 1.3628 0.3646 1.2166
1.0105 1.0105 0.6468 0.6468 0.8993 0.7822 0.7247 0.5031 0.5031 0.5955
0.5955 0.6603 0.6603 0.6405 0.5988 0.5988 0.5895 0.5895 0.3886 0.3886
0.2522 0.1098 0.0758 0.0418 0.0418 0.0286 0.0235 0.0092 0.0016 0.0016
0.0004 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8927.16358716
-Hartree energ DENC = -12408.26429239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.88270736
PAW double counting = 12868.92358150 -12310.66991680
entropy T*S EENTRO = 0.02675682
eigenvalues EBANDS = -771.23553344
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -171.85073682 eV
energy without entropy = -171.87749364 energy(sigma->0) = -171.85965576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 93) ---------------------------------------
eigenvalue-minimisations : 1758
total energy-change (2. order) : 0.3469124E+00 (-0.1257479E-01)
number of electron 135.9999973 magnetization 0.0074718
augmentation part -6.9207218 magnetization 0.0118902
Broyden mixing:
rms(total) = 0.17570E+00 rms(broyden)= 0.17570E+00
rms(prec ) = 0.18194E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6832
3.1386 1.6341 1.6341 1.7691 1.5747 1.5747 1.3896 1.3896 1.1966 0.3246
1.0061 1.0061 0.6611 0.6611 0.8723 0.8062 0.6177 0.6177 0.5030 0.5030
0.7233 0.6617 0.6617 0.6225 0.6225 0.6355 0.5700 0.5700 0.3811 0.3811
0.2718 0.1098 0.1098 0.0417 0.0417 0.0411 0.0279 0.0102 0.0074 0.0025
0.0025 0.0009 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8927.16358716
-Hartree energ DENC = -12408.25178704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.88160711
PAW double counting = 12869.12913331 -12310.87645994
entropy T*S EENTRO = 0.02675955
eigenvalues EBANDS = -770.90123801
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -171.50382439 eV
energy without entropy = -171.53058394 energy(sigma->0) = -171.51274424
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 94) ---------------------------------------
eigenvalue-minimisations : 1461
total energy-change (2. order) :-0.6485838E-01 (-0.6423648E-03)
number of electron 135.9999973 magnetization 0.0084350
augmentation part -6.9206356 magnetization 0.0127581
Broyden mixing:
rms(total) = 0.17148E+00 rms(broyden)= 0.17147E+00
rms(prec ) = 0.17752E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6712
3.2239 1.6999 1.6999 1.7646 1.6415 1.4793 1.3883 1.3883 1.1896 1.0308
1.0308 0.3477 0.5550 0.5550 0.8511 0.8511 0.6198 0.6198 0.5111 0.5111
0.7011 0.6667 0.6667 0.6269 0.6269 0.6329 0.5688 0.5688 0.3259 0.3259
0.3642 0.1521 0.1521 0.0406 0.0342 0.0342 0.0308 0.0308 0.0133 0.0043
0.0038 0.0038 0.0002 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8927.16358716
-Hartree energ DENC = -12408.25377168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.88090411
PAW double counting = 12869.11326086 -12310.86070753
entropy T*S EENTRO = 0.02675840
eigenvalues EBANDS = -770.96469356
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -171.56868277 eV
energy without entropy = -171.59544117 energy(sigma->0) = -171.57760224
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 95) ---------------------------------------
eigenvalue-minimisations : 1722
total energy-change (2. order) :-0.1044555E+01 (-0.9484084E-01)
number of electron 135.9999973 magnetization 0.0157363
augmentation part -6.9189427 magnetization 0.0182868
Broyden mixing:
rms(total) = 0.90953E-01 rms(broyden)= 0.90929E-01
rms(prec ) = 0.93957E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6800
3.2677 1.8070 1.8070 1.7170 1.4763 1.4763 1.3331 1.3331 0.9907 0.9907
0.2940 0.8903 0.7560 0.7560 0.7217 0.6280 0.6280 0.6365 0.6365 0.5525
0.5525 0.6366 0.5865 0.5865 0.4225 0.4225 0.1004 0.2932 0.2232 0.2232
0.1381 0.1381 0.0818 0.0349 0.0349 0.0119 0.0138 0.0026 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8927.16358716
-Hartree energ DENC = -12408.22612976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.88042892
PAW double counting = 12867.72039900 -12309.47245967
entropy T*S EENTRO = 0.02674658
eigenvalues EBANDS = -772.03273973
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.61323766 eV
energy without entropy = -172.63998424 energy(sigma->0) = -172.62215318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 96) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.1307339E+01 (-0.1142278E+00)
number of electron 135.9999973 magnetization 0.0138043
augmentation part -6.9171604 magnetization 0.0141944
Broyden mixing:
rms(total) = 0.51422E-01 rms(broyden)= 0.51345E-01
rms(prec ) = 0.55040E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6789
3.2418 1.8284 1.8284 1.7068 1.4104 1.4104 1.3819 1.3819 0.3803 0.9572
0.9572 0.8863 0.7638 0.7638 0.6457 0.6457 0.7197 0.6970 0.5410 0.5410
0.6404 0.6404 0.6268 0.5786 0.5652 0.4190 0.4190 0.1108 0.2311 0.2311
0.2540 0.1332 0.1332 0.0780 0.0335 0.0335 0.0093 0.0037 0.0037 0.0006
0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8927.16358716
-Hartree energ DENC = -12408.04138385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.87430974
PAW double counting = 12856.18312185 -12297.94178203
entropy T*S EENTRO = 0.02679161
eigenvalues EBANDS = -773.52438950
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.92057680 eV
energy without entropy = -173.94736841 energy(sigma->0) = -173.92950734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 97) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.1119188E+00 (-0.2071067E-02)
number of electron 135.9999973 magnetization 0.0079866
augmentation part -6.9167377 magnetization 0.0080364
Broyden mixing:
rms(total) = 0.54259E-01 rms(broyden)= 0.54251E-01
rms(prec ) = 0.57952E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6949
3.2169 1.9589 1.7942 1.7942 1.6574 1.3394 1.3394 1.3711 0.4957 1.1460
0.9440 0.9440 0.8290 0.7741 0.6446 0.6446 0.7220 0.7220 0.6367 0.6367
0.6560 0.6560 0.4027 0.4027 0.5408 0.5408 0.5758 0.5758 0.1079 0.2291
0.2291 0.2238 0.1348 0.1348 0.0789 0.0330 0.0330 0.0099 0.0040 0.0040
0.0005 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8927.16358716
-Hartree energ DENC = -12407.82793107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.87252567
PAW double counting = 12866.17712109 -12307.93628944
entropy T*S EENTRO = 0.02679256
eigenvalues EBANDS = -773.85103792
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.03249559 eV
energy without entropy = -174.05928815 energy(sigma->0) = -174.04142644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 98) ---------------------------------------
eigenvalue-minimisations : 1857
total energy-change (2. order) :-0.4030631E-01 (-0.8602216E-04)
number of electron 135.9999973 magnetization 0.0139409
augmentation part -6.9167305 magnetization 0.0141367
Broyden mixing:
rms(total) = 0.55299E-01 rms(broyden)= 0.55298E-01
rms(prec ) = 0.58969E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7117
3.2102 2.3779 1.7771 1.7771 1.6794 1.4500 1.4287 1.4287 0.4705 0.9415
0.9415 1.0402 1.0402 0.7541 0.7541 0.6528 0.6528 0.7229 0.5491 0.5491
0.6759 0.6201 0.6201 0.6392 0.6392 0.6089 0.5689 0.4007 0.4007 0.1084
0.2611 0.2611 0.1904 0.1233 0.1233 0.0780 0.0340 0.0340 0.0118 0.0039
0.0039 0.0003 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8927.16358716
-Hartree energ DENC = -12407.77610475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.87005696
PAW double counting = 12862.99954232 -12304.75784295
entropy T*S EENTRO = 0.02678834
eigenvalues EBANDS = -773.94650276
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.07280190 eV
energy without entropy = -174.09959024 energy(sigma->0) = -174.08173135
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 99) ---------------------------------------
eigenvalue-minimisations : 1713
total energy-change (2. order) : 0.4402376E-01 (-0.8018624E-04)
number of electron 135.9999973 magnetization 0.0164411
augmentation part -6.9168263 magnetization 0.0165500
Broyden mixing:
rms(total) = 0.54195E-01 rms(broyden)= 0.54195E-01
rms(prec ) = 0.57593E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7268
3.5429 2.4549 1.7668 1.7668 1.7174 1.4985 1.4490 1.4490 0.4347 1.0857
1.0857 0.9420 0.9420 0.1241 0.8041 0.6367 0.6367 0.7181 0.7181 0.7330
0.7330 0.3998 0.3998 0.5531 0.5531 0.6643 0.6255 0.6255 0.6407 0.5894
0.5750 0.2818 0.2818 0.1284 0.1284 0.1253 0.0795 0.0353 0.0353 0.0119
0.0036 0.0036 0.0003 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8927.16358716
-Hartree energ DENC = -12407.67559933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.86878536
PAW double counting = 12859.75258592 -12301.51381619
entropy T*S EENTRO = 0.02678604
eigenvalues EBANDS = -774.00132407
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.02877814 eV
energy without entropy = -174.05556418 energy(sigma->0) = -174.03770682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 100) ---------------------------------------
eigenvalue-minimisations : 1731
total energy-change (2. order) : 0.1253154E-01 (-0.1234335E-04)
number of electron 135.9999973 magnetization 0.0171139
augmentation part -6.9168681 magnetization 0.0171844
Broyden mixing:
rms(total) = 0.53492E-01 rms(broyden)= 0.53492E-01
rms(prec ) = 0.56780E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7186
3.4649 2.6306 2.0117 1.7558 1.7558 1.6059 1.1995 0.9051 0.9051 1.0430
1.0430 0.1597 0.8290 0.7587 0.7587 0.6893 0.6893 0.6510 0.6510 0.4836
0.4836 0.5457 0.5457 0.6006 0.6006 0.5642 0.3190 0.3190 0.1738 0.1738
0.1802 0.0734 0.0505 0.0505 0.0476 0.0225 0.0018 0.0020 0.0004 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8927.16358716
-Hartree energ DENC = -12407.62905298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.86804599
PAW double counting = 12858.39726044 -12300.15907751
entropy T*S EENTRO = 0.02678320
eigenvalues EBANDS = -774.03548860
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.01624659 eV
energy without entropy = -174.04302979 energy(sigma->0) = -174.02517433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 101) ---------------------------------------
eigenvalue-minimisations : 1569
total energy-change (2. order) : 0.4268292E-02 (-0.2069225E-05)
number of electron 135.9999973 magnetization 0.0164040
augmentation part -6.9168768 magnetization 0.0164948
Broyden mixing:
rms(total) = 0.53388E-01 rms(broyden)= 0.53388E-01
rms(prec ) = 0.56635E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7284
3.4636 2.6871 2.0215 1.7927 1.7927 1.5067 1.3456 0.9437 0.9437 1.0465
1.0465 0.2630 0.8778 0.8141 0.7469 0.7469 0.4928 0.4928 0.7001 0.5630
0.5630 0.6669 0.5690 0.5690 0.6135 0.6135 0.5690 0.3131 0.3131 0.1876
0.1876 0.1681 0.0706 0.0706 0.0438 0.0246 0.0278 0.0014 0.0021 0.0021
0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8927.16358716
-Hartree energ DENC = -12407.65895375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.86686785
PAW double counting = 12853.97637034 -12295.73850953
entropy T*S EENTRO = 0.02678124
eigenvalues EBANDS = -774.00217361
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.01197830 eV
energy without entropy = -174.03875955 energy(sigma->0) = -174.02090538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 102) ---------------------------------------
eigenvalue-minimisations : 1677
total energy-change (2. order) : 0.7518056E-02 (-0.3895887E-05)
number of electron 135.9999973 magnetization 0.0159493
augmentation part -6.9169155 magnetization 0.0160734
Broyden mixing:
rms(total) = 0.52806E-01 rms(broyden)= 0.52806E-01
rms(prec ) = 0.55980E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7515
3.4058 3.0472 2.0317 1.9438 1.9438 1.5117 1.5117 0.9543 0.9543 1.1766
1.0661 1.0661 0.2006 0.8268 0.7374 0.7374 0.6650 0.6650 0.6772 0.5151
0.5151 0.6556 0.6421 0.6057 0.6057 0.5517 0.5517 0.3952 0.3144 0.3144
0.1872 0.1872 0.1708 0.0478 0.0635 0.0635 0.0201 0.0297 0.0014 0.0001
0.0021 0.0021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8927.16358716
-Hartree energ DENC = -12407.61191728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.86648872
PAW double counting = 12852.30645756 -12294.06889514
entropy T*S EENTRO = 0.02677788
eigenvalues EBANDS = -774.04176939
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.00446025 eV
energy without entropy = -174.03123812 energy(sigma->0) = -174.01338621
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 103) ---------------------------------------
eigenvalue-minimisations : 1488
total energy-change (2. order) : 0.2698714E-02 (-0.9045781E-06)
number of electron 135.9999973 magnetization 0.0146756
augmentation part -6.9169509 magnetization 0.0148167
Broyden mixing:
rms(total) = 0.52520E-01 rms(broyden)= 0.52520E-01
rms(prec ) = 0.55663E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7614
3.4672 3.2302 2.0410 2.0410 1.8594 1.6453 1.4111 1.4111 0.7779 0.7779
1.0166 1.0166 0.8915 0.8915 0.8574 0.7426 0.7426 0.2274 0.2274 0.6972
0.5033 0.5033 0.6356 0.6356 0.6097 0.6097 0.5525 0.5525 0.5501 0.4378
0.3202 0.3202 0.1779 0.0652 0.0652 0.0798 0.0798 0.0261 0.0359 0.0015
0.0001 0.0018 0.0018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8927.16358716
-Hartree energ DENC = -12407.58954052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.86635398
PAW double counting = 12851.66701663 -12293.42959885
entropy T*S EENTRO = 0.02677641
eigenvalues EBANDS = -774.06143607
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.00176153 eV
energy without entropy = -174.02853794 energy(sigma->0) = -174.01068700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 104) ---------------------------------------
eigenvalue-minimisations : 1770
total energy-change (2. order) :-0.8619275E+00 (-0.2795435E-01)
number of electron 135.9999973 magnetization 0.0130560
augmentation part -6.9164294 magnetization 0.0133712
Broyden mixing:
rms(total) = 0.69955E-01 rms(broyden)= 0.69939E-01
rms(prec ) = 0.75739E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7744
3.5046 3.2092 2.0244 2.0244 1.8524 1.8524 1.4741 1.4741 1.3706 0.7913
0.7913 0.9472 0.9472 0.3399 0.3399 0.7822 0.7822 0.8224 0.8224 0.4030
0.4030 0.5715 0.5715 0.4599 0.4599 0.6879 0.6364 0.6364 0.6112 0.6112
0.6034 0.5925 0.0839 0.1814 0.1223 0.1223 0.0442 0.0442 0.0509 0.0202
0.0026 0.0017 0.0004 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8927.16358716
-Hartree energ DENC = -12407.44644057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.86596176
PAW double counting = 12850.05815591 -12291.74624291
entropy T*S EENTRO = 0.02676790
eigenvalues EBANDS = -775.14134247
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.86368905 eV
energy without entropy = -174.89045696 energy(sigma->0) = -174.87261169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 105) ---------------------------------------
eigenvalue-minimisations : 1812
total energy-change (2. order) : 0.4992499E+00 (-0.1006647E-01)
number of electron 135.9999973 magnetization 0.0120068
augmentation part -6.9167549 magnetization 0.0122853
Broyden mixing:
rms(total) = 0.57605E-01 rms(broyden)= 0.57602E-01
rms(prec ) = 0.61812E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7658
3.3999 2.9346 2.0150 2.0150 1.9857 1.9857 1.3976 1.3976 1.1199 0.9761
0.9761 0.2307 0.8001 0.8001 0.5294 0.5294 0.7421 0.6017 0.6017 0.6543
0.6543 0.6393 0.6066 0.6066 0.4717 0.4717 0.5460 0.2214 0.2214 0.1038
0.1038 0.1054 0.1054 0.0306 0.0306 0.0159 0.0013 0.0013 0.0002 0.0019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8927.16358716
-Hartree energ DENC = -12407.38298256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.86638859
PAW double counting = 12848.71633449 -12290.44487549
entropy T*S EENTRO = 0.02676796
eigenvalues EBANDS = -774.66466987
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.36443920 eV
energy without entropy = -174.39120716 energy(sigma->0) = -174.37336185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 106) ---------------------------------------
eigenvalue-minimisations : 1893
total energy-change (2. order) : 0.1655047E+00 (-0.1232149E-02)
number of electron 135.9999973 magnetization 0.0118849
augmentation part -6.9168953 magnetization 0.0121789
Broyden mixing:
rms(total) = 0.53701E-01 rms(broyden)= 0.53700E-01
rms(prec ) = 0.57283E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7648
3.2153 3.2153 2.3512 2.3512 1.8408 1.8408 1.4410 1.4410 1.2421 0.9537
0.2173 0.2173 0.0893 0.0407 0.0407 0.0747 0.0747 0.0013 0.0000 0.0072
0.0072 0.0018 0.2003 0.2003 0.1745 0.5833 0.5833 0.7980 0.7980 0.5452
0.5452 0.7581 0.5997 0.5997 0.6640 0.6640 0.6121 0.6121 0.5555 0.5896
0.6076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8927.16358716
-Hartree energ DENC = -12407.35554472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.86593466
PAW double counting = 12846.82217938 -12288.56420070
entropy T*S EENTRO = 0.02676647
eigenvalues EBANDS = -774.51357512
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.19893449 eV
energy without entropy = -174.22570097 energy(sigma->0) = -174.20785665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 107) ---------------------------------------
eigenvalue-minimisations : 1857
total energy-change (2. order) : 0.2929848E-01 (-0.4928344E-04)
number of electron 135.9999973 magnetization 0.0116690
augmentation part -6.9169519 magnetization 0.0119531
Broyden mixing:
rms(total) = 0.52919E-01 rms(broyden)= 0.52919E-01
rms(prec ) = 0.56394E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7494
3.4608 2.8902 2.1384 2.1384 2.0237 1.7235 0.3225 1.4081 1.4081 1.2449
0.9784 0.2891 0.2891 0.0494 0.0494 0.0193 0.0080 0.0080 0.0000 0.0009
0.0018 0.1113 0.1113 0.1783 0.2962 0.2962 0.4545 0.4545 0.7948 0.7948
0.7000 0.7000 0.7633 0.5764 0.5764 0.6409 0.6409 0.5234 0.6049 0.6049
0.5935 0.6063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8927.16358716
-Hartree energ DENC = -12407.34965191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.86575111
PAW double counting = 12846.40398129 -12288.14853847
entropy T*S EENTRO = 0.02676571
eigenvalues EBANDS = -774.48781638
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.16963601 eV
energy without entropy = -174.19640173 energy(sigma->0) = -174.17855792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 108) ---------------------------------------
eigenvalue-minimisations : 1767
total energy-change (2. order) : 0.1081729E+00 (-0.4517734E-03)
number of electron 135.9999973 magnetization 0.0123844
augmentation part -6.9170528 magnetization 0.0126604
Broyden mixing:
rms(total) = 0.51084E-01 rms(broyden)= 0.51084E-01
rms(prec ) = 0.54167E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7739
3.3591 2.9768 2.0459 2.0459 2.0416 1.7656 1.7656 1.6226 0.9460 0.9460
1.1892 0.2428 1.0252 0.1290 0.1290 0.1105 0.1105 0.0850 0.0257 0.0257
0.0094 0.0094 0.0015 0.0000 0.0007 0.2321 0.3940 0.3940 0.4843 0.4843
0.8163 0.8163 0.7900 0.7900 0.5615 0.5615 0.7005 0.6472 0.6472 0.5409
0.6004 0.6004 0.6056
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8927.16358716
-Hartree energ DENC = -12407.30035136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.86484963
PAW double counting = 12844.41079912 -12286.16527495
entropy T*S EENTRO = 0.02676275
eigenvalues EBANDS = -774.41992386
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.06146308 eV
energy without entropy = -174.08822583 energy(sigma->0) = -174.07038400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 109) ---------------------------------------
eigenvalue-minimisations : 1839
total energy-change (2. order) : 0.5967113E-01 (-0.1578394E-03)
number of electron 135.9999973 magnetization 0.0131356
augmentation part -6.9171426 magnetization 0.0133806
Broyden mixing:
rms(total) = 0.49355E-01 rms(broyden)= 0.49355E-01
rms(prec ) = 0.52153E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8053
3.4376 2.9166 2.0910 2.0910 2.2341 2.1496 1.9954 1.5415 1.3296 1.3296
0.2159 1.0467 1.0467 0.0454 0.0454 0.1524 0.1524 0.0091 0.0091 0.0019
0.0000 0.0005 0.0402 0.1082 0.1082 0.2328 0.3849 0.3849 0.8603 0.8603
0.4559 0.4559 0.7983 0.7983 0.5793 0.5793 0.6816 0.6582 0.6582 0.5408
0.5959 0.5959 0.6093 0.6055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8927.16358716
-Hartree energ DENC = -12407.19920665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.86352379
PAW double counting = 12842.11026831 -12283.87040194
entropy T*S EENTRO = 0.02675691
eigenvalues EBANDS = -774.45705965
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.00179195 eV
energy without entropy = -174.02854886 energy(sigma->0) = -174.01071092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 110) ---------------------------------------
eigenvalue-minimisations : 1794
total energy-change (2. order) : 0.3139271E-01 (-0.4633720E-04)
number of electron 135.9999973 magnetization 0.0135783
augmentation part -6.9172626 magnetization 0.0138052
Broyden mixing:
rms(total) = 0.47347E-01 rms(broyden)= 0.47347E-01
rms(prec ) = 0.49923E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7846
2.9004 2.9004 2.3157 2.3157 1.8385 1.5239 1.5239 1.4099 1.1128 1.1128
0.9612 0.7225 0.7225 0.7772 0.7772 0.7743 0.5667 0.5667 0.6682 0.6682
0.6446 0.6446 0.6158 0.5931 0.5613 0.4974 0.3768 0.3296 0.3296 0.1523
0.1523 0.1328 0.0865 0.0445 0.0223 0.0191 0.0191 0.0007 0.0007 0.0025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8927.16358716
-Hartree energ DENC = -12407.04494405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.86191264
PAW double counting = 12839.79316715 -12281.55512822
entropy T*S EENTRO = 0.02674683
eigenvalues EBANDS = -774.57970318
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.97039924 eV
energy without entropy = -173.99714607 energy(sigma->0) = -173.97931485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 111) ---------------------------------------
eigenvalue-minimisations : 1947
total energy-change (2. order) :-0.2131402E-01 (-0.8032414E-04)
number of electron 135.9999973 magnetization 0.0143409
augmentation part -6.9174396 magnetization 0.0146470
Broyden mixing:
rms(total) = 0.46476E-01 rms(broyden)= 0.46476E-01
rms(prec ) = 0.48830E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7940
2.9113 2.9113 2.3260 2.3260 1.8398 1.6588 1.6588 1.4449 1.1185 1.1185
0.9256 0.7588 0.7588 0.8216 0.7817 0.7817 0.5740 0.5740 0.6949 0.6949
0.6492 0.6492 0.6676 0.6151 0.5931 0.5616 0.4892 0.3498 0.3498 0.3360
0.1399 0.1399 0.1374 0.0893 0.0444 0.0222 0.0192 0.0192 0.0007 0.0007
0.0021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8927.16358716
-Hartree energ DENC = -12406.78881946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.85697904
PAW double counting = 12810.85733046 -12252.60600541
entropy T*S EENTRO = 0.02674615
eigenvalues EBANDS = -774.87536081
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.99171327 eV
energy without entropy = -174.01845942 energy(sigma->0) = -174.00062865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 112) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.3850370E-01 (-0.7912302E-04)
number of electron 135.9999973 magnetization 0.0157072
augmentation part -6.9176328 magnetization 0.0159907
Broyden mixing:
rms(total) = 0.44644E-01 rms(broyden)= 0.44644E-01
rms(prec ) = 0.46825E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8235
2.9463 2.7693 2.7693 2.3240 1.9080 1.9080 1.7686 1.4303 1.3381 1.1558
1.1558 0.9696 0.1483 0.1483 0.0446 0.0395 0.0153 0.0153 0.0003 0.0003
0.0088 0.0861 0.1340 0.3524 0.3524 0.3375 0.7575 0.7575 0.7812 0.7812
0.5754 0.5754 0.4879 0.7211 0.6584 0.6584 0.6660 0.6660 0.6282 0.5639
0.5914 0.5914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8927.16358716
-Hartree energ DENC = -12406.72700568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.85452665
PAW double counting = 12809.07008953 -12250.82408716
entropy T*S EENTRO = 0.02673864
eigenvalues EBANDS = -774.89579310
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.95320956 eV
energy without entropy = -173.97994820 energy(sigma->0) = -173.96212244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 113) ---------------------------------------
eigenvalue-minimisations : 3027
total energy-change (2. order) :-0.2961120E+04 (-0.2737969E+04)
number of electron 136.0000458 magnetization 0.0328708
augmentation part -6.9207182 magnetization 0.3534125
Broyden mixing:
rms(total) = 0.87906E+01 rms(broyden)= 0.85017E+01
rms(prec ) = 0.92517E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8041
2.9486 2.7701 2.7701 2.3306 1.9094 1.9094 1.7301 1.4133 1.3231 1.1641
1.1641 0.9842 0.1476 0.1476 0.7597 0.7597 0.7892 0.7892 0.3532 0.3532
0.3372 0.5751 0.5751 0.7211 0.6577 0.6577 0.6681 0.6681 0.4872 0.6269
0.5852 0.5918 0.5648 0.1344 0.0867 0.0396 0.0415 0.0159 0.0159 0.0082
0.0003 0.0003 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8927.16358716
-Hartree energ DENC = -12406.61934485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.85387462
PAW double counting = 12833.16301684 -12272.56257663
entropy T*S EENTRO = 0.00929327
eigenvalues EBANDS = -3738.46150968
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3135.07362081 eV
energy without entropy = -3135.08291408 energy(sigma->0) = -3135.07671857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 114) ---------------------------------------
eigenvalue-minimisations : 2157
total energy-change (2. order) : 0.2972890E+04 (-0.9224231E+03)
number of electron 136.0000728 magnetization -0.1027167
augmentation part -6.8331017 magnetization -0.2870062
Broyden mixing:
rms(total) = 0.18235E+01 rms(broyden)= 0.35983E+00
rms(prec ) = 0.36632E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7838
2.9509 2.7690 2.7690 2.3253 1.8540 1.8540 1.7478 1.4172 1.2697 1.2697
1.1005 0.9810 0.1466 0.1466 0.1270 0.0889 0.0396 0.0416 0.0168 0.0168
0.0087 0.0087 0.0018 0.0004 0.0004 0.3295 0.3554 0.3554 0.7487 0.7487
0.7973 0.7973 0.5732 0.5732 0.4843 0.7323 0.6606 0.6606 0.6743 0.6743
0.6261 0.5954 0.5844 0.5663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8927.16358716
-Hartree energ DENC = -12407.81459747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -251.71001180
PAW double counting = 12759.33111149 -12201.03150044
entropy T*S EENTRO = 0.00937068
eigenvalues EBANDS = -768.21967655
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -162.18392924 eV
energy without entropy = -162.19329992 energy(sigma->0) = -162.18705280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 115) ---------------------------------------
eigenvalue-minimisations : 2265
total energy-change (2. order) :-0.1034056E+02 (-0.4556667E+01)
number of electron 135.9999954 magnetization 0.0488587
augmentation part -6.9191987 magnetization 0.0552078
Broyden mixing:
rms(total) = 0.37910E+00 rms(broyden)= 0.12747E+00
rms(prec ) = 0.12875E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7342
2.9565 2.9089 2.5574 1.8994 1.6069 1.6069 1.2461 1.0292 1.0292 0.9443
0.9443 0.2606 0.2606 0.0501 0.0170 0.0170 0.0001 0.0014 0.0230 0.0230
0.0917 0.1175 0.2189 0.2189 0.2038 0.3824 0.3824 0.7595 0.7595 0.7989
0.5526 0.5526 0.4886 0.7126 0.6337 0.6337 0.6557 0.6320 0.6024 0.5886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8927.16358716
-Hartree energ DENC = -12400.12824072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.45775836
PAW double counting = 13371.04051442 -12812.70413501
entropy T*S EENTRO = 0.02641065
eigenvalues EBANDS = -780.55265110
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.52448527 eV
energy without entropy = -172.55089592 energy(sigma->0) = -172.53328882
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 116) ---------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) : 0.2916802E+00 (-0.3310946E+00)
number of electron 135.9999972 magnetization 0.0754581
augmentation part -6.9253578 magnetization 0.0781212
Broyden mixing:
rms(total) = 0.18863E+00 rms(broyden)= 0.17497E+00
rms(prec ) = 0.17657E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7506
2.9846 2.9846 2.5451 1.9079 1.6041 1.6041 1.3378 1.3378 1.2366 0.5579
0.5579 0.8538 0.8538 0.0444 0.0217 0.0087 0.0001 0.0014 0.0353 0.0353
0.1000 0.1000 0.1957 0.1957 0.1595 0.4042 0.4042 0.3185 0.7859 0.7859
0.4569 0.5883 0.5883 0.7547 0.6882 0.6882 0.6146 0.6146 0.6248 0.5971
0.5971
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8927.16358716
-Hartree energ DENC = -12399.75984172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.93955798
PAW double counting = 13230.96225582 -12672.69132130
entropy T*S EENTRO = 0.02642372
eigenvalues EBANDS = -780.08213846
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.23280507 eV
energy without entropy = -172.25922879 energy(sigma->0) = -172.24161297
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 117) ---------------------------------------
eigenvalue-minimisations : 2298
total energy-change (2. order) :-0.1895679E+01 (-0.2153821E+00)
number of electron 135.9999973 magnetization 0.0666420
augmentation part -6.9233577 magnetization 0.0662740
Broyden mixing:
rms(total) = 0.99663E-01 rms(broyden)= 0.98242E-01
rms(prec ) = 0.10070E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7818
3.1162 2.9115 2.5642 1.6535 1.6535 1.9496 1.7006 1.7006 1.1806 0.9652
0.9652 0.0662 0.0177 0.0177 0.0013 0.0000 0.0165 0.0165 0.2307 0.2307
0.0722 0.1222 0.1931 0.1931 0.4173 0.4173 0.8303 0.8303 0.4088 0.7756
0.7756 0.5554 0.5554 0.7489 0.6834 0.6834 0.5995 0.5995 0.5931 0.5931
0.6250 0.6063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8927.16358716
-Hartree energ DENC = -12400.55953273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.96857124
PAW double counting = 13096.98547622 -12538.73673626
entropy T*S EENTRO = 0.02648809
eigenvalues EBANDS = -781.12698289
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.12848397 eV
energy without entropy = -174.15497205 energy(sigma->0) = -174.13731333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 118) ---------------------------------------
eigenvalue-minimisations : 2262
total energy-change (2. order) :-0.6805473E-01 (-0.5141461E-02)
number of electron 135.9999973 magnetization 0.0600058
augmentation part -6.9220908 magnetization 0.0593828
Broyden mixing:
rms(total) = 0.85139E-01 rms(broyden)= 0.85064E-01
rms(prec ) = 0.88005E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8052
3.1187 2.8511 2.2129 2.2129 2.6004 1.9646 1.7172 1.7172 1.1459 0.9180
0.9180 0.8938 0.8938 0.0665 0.0121 0.0121 0.0016 0.0001 0.0269 0.0269
0.2020 0.2020 0.0867 0.1145 0.2074 0.4487 0.4487 0.4289 0.4289 0.3614
0.7609 0.7609 0.7051 0.7051 0.7027 0.5037 0.6036 0.6036 0.6089 0.6089
0.5865 0.6222 0.6112
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8927.16358716
-Hartree energ DENC = -12402.22706045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.94688089
PAW double counting = 13032.35472560 -12474.14027122
entropy T*S EENTRO = 0.02653917
eigenvalues EBANDS = -779.51496575
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.19653870 eV
energy without entropy = -174.22307787 energy(sigma->0) = -174.20538509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 119) ---------------------------------------
eigenvalue-minimisations : 2235
total energy-change (2. order) :-0.1267503E+00 (-0.5252063E-03)
number of electron 135.9999973 magnetization 0.0566175
augmentation part -6.9210261 magnetization 0.0560604
Broyden mixing:
rms(total) = 0.80026E-01 rms(broyden)= 0.80022E-01
rms(prec ) = 0.83662E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8282
3.1350 3.0587 2.4386 2.4386 2.5852 1.8769 1.8769 1.6226 1.4113 0.9900
0.9900 0.7525 0.7525 0.0514 0.0121 0.0121 0.0001 0.0016 0.0317 0.0317
0.2055 0.2055 0.0871 0.1113 0.1804 0.8105 0.8105 0.5725 0.5725 0.4297
0.4297 0.4093 0.4093 0.7249 0.7249 0.7125 0.6706 0.6706 0.5978 0.5978
0.6039 0.6039 0.6218 0.6076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8927.16358716
-Hartree energ DENC = -12403.34673348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.93692380
PAW double counting = 12987.41381892 -12429.23805881
entropy T*S EENTRO = 0.02658263
eigenvalues EBANDS = -778.49334933
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.32328902 eV
energy without entropy = -174.34987165 energy(sigma->0) = -174.33214990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 120) ---------------------------------------
eigenvalue-minimisations : 1818
total energy-change (2. order) : 0.6348306E+01 (-0.4977679E+03)
number of electron 135.9999975 magnetization 0.0280888
augmentation part -6.9713510 magnetization -0.9359863
Broyden mixing:
rms(total) = 0.79527E+00 rms(broyden)= 0.79501E+00
rms(prec ) = 0.89663E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7580
3.0321 2.6629 2.4683 1.8911 1.8911 1.4948 1.2685 1.2685 0.8786 0.8786
0.1852 0.1852 0.0260 0.0260 0.0118 0.0118 0.0019 0.0001 0.0502 0.0713
0.1210 0.9318 0.8654 0.8654 0.2144 0.3559 0.3559 0.6501 0.6501 0.7948
0.5728 0.5728 0.5525 0.6503 0.6503 0.6665 0.6665 0.6216 0.6216 0.6363
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8927.16358716
-Hartree energ DENC = -12404.56493367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.92592928
PAW double counting = 12931.40934912 -12371.75577506
entropy T*S EENTRO = -0.02006730
eigenvalues EBANDS = -772.36900170
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -167.97498304 eV
energy without entropy = -167.95491574 energy(sigma->0) = -167.96829394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 121) ---------------------------------------
eigenvalue-minimisations : 2166
total energy-change (2. order) :-0.4365854E+01 (-0.4142419E+00)
number of electron 135.9999973 magnetization 0.0219166
augmentation part -6.9199340 magnetization 0.0224987
Broyden mixing:
rms(total) = 0.17961E+00 rms(broyden)= 0.17881E+00
rms(prec ) = 0.18576E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7476
3.0325 2.6411 2.4749 1.8396 1.8396 1.5970 1.4538 1.3051 0.8378 0.8378
0.0278 0.0235 0.0235 0.0124 0.0124 0.0004 0.0043 0.0682 0.0970 0.1486
0.1486 0.2963 0.2963 0.9162 0.8449 0.8449 0.2616 0.8271 0.6407 0.6407
0.5476 0.5476 0.4988 0.6422 0.6422 0.6682 0.6682 0.5959 0.5959 0.6255
0.6255
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8927.16358716
-Hartree energ DENC = -12407.91044277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.93234865
PAW double counting = 12940.27026948 -12382.01975124
entropy T*S EENTRO = 0.02676103
eigenvalues EBANDS = -772.02670020
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.34083749 eV
energy without entropy = -172.36759853 energy(sigma->0) = -172.34975784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 122) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.1594653E+01 (-0.4180905E+00)
number of electron 135.9999973 magnetization 0.0301557
augmentation part -6.9170591 magnetization 0.0308505
Broyden mixing:
rms(total) = 0.68124E-01 rms(broyden)= 0.67897E-01
rms(prec ) = 0.73355E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7648
2.9467 2.9467 2.4125 2.4125 1.8608 1.4549 1.4549 1.3042 0.8315 0.8315
0.9068 0.9068 0.8440 0.8440 0.0250 0.0337 0.0337 0.0101 0.0101 0.0004
0.0037 0.0690 0.1953 0.1953 0.1286 0.1814 0.2586 0.6420 0.6420 0.5069
0.5069 0.4645 0.4645 0.7151 0.7151 0.5738 0.5738 0.6825 0.6396 0.6396
0.6252 0.6252
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8927.16358716
-Hartree energ DENC = -12409.55743481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.91470190
PAW double counting = 12863.16825096 -12304.92148150
entropy T*S EENTRO = 0.02687824
eigenvalues EBANDS = -771.98837624
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.93549040 eV
energy without entropy = -173.96236864 energy(sigma->0) = -173.94444981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 123) ---------------------------------------
eigenvalue-minimisations : 1938
total energy-change (2. order) :-0.4972223E-01 (-0.1502337E-01)
number of electron 135.9999973 magnetization 0.0219099
augmentation part -6.9161877 magnetization 0.0218629
Broyden mixing:
rms(total) = 0.77301E-01 rms(broyden)= 0.77291E-01
rms(prec ) = 0.83705E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7736
2.9936 2.9936 2.4596 2.4596 1.9035 1.4903 1.4903 1.3268 1.1296 0.8254
0.8254 0.8484 0.8484 0.0444 0.0270 0.0270 0.0114 0.0114 0.0005 0.0025
0.0692 0.1177 0.1766 0.1766 0.3350 0.3350 0.2309 0.8931 0.6506 0.6506
0.5029 0.5029 0.5163 0.5163 0.7319 0.7319 0.5984 0.5984 0.6816 0.6522
0.6295 0.6295 0.6183
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8927.16358716
-Hartree energ DENC = -12409.09569797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.92935363
PAW double counting = 12882.37379548 -12324.12347438
entropy T*S EENTRO = 0.02685244
eigenvalues EBANDS = -772.48870943
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.98521263 eV
energy without entropy = -174.01206507 energy(sigma->0) = -173.99416344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 124) ---------------------------------------
eigenvalue-minimisations : 2127
total energy-change (2. order) : 0.9641154E-03 (-0.2309829E-03)
number of electron 135.9999973 magnetization 0.0182445
augmentation part -6.9164112 magnetization 0.0183277
Broyden mixing:
rms(total) = 0.74976E-01 rms(broyden)= 0.74975E-01
rms(prec ) = 0.81155E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7833
3.0569 3.0569 2.4763 2.4763 1.8128 1.5894 1.4088 1.4088 1.1624 0.8274
0.8274 0.0422 0.0280 0.0280 0.0112 0.0112 0.0006 0.0024 0.0691 0.1054
0.1799 0.1799 0.8691 0.8691 0.9000 0.7867 0.7867 0.2160 0.3420 0.3420
0.7386 0.7386 0.4478 0.5240 0.5240 0.6768 0.6768 0.5654 0.6201 0.6201
0.6069 0.6069 0.6232 0.6232
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8927.16358716
-Hartree energ DENC = -12408.77361557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.92959136
PAW double counting = 12889.58885157 -12331.33893188
entropy T*S EENTRO = 0.02682198
eigenvalues EBANDS = -772.80915811
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.98424851 eV
energy without entropy = -174.01107049 energy(sigma->0) = -173.99318917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 125) ---------------------------------------
eigenvalue-minimisations : 2100
total energy-change (2. order) :-0.1491452E-01 (-0.5171039E-04)
number of electron 135.9999973 magnetization 0.0147361
augmentation part -6.9168198 magnetization 0.0149060
Broyden mixing:
rms(total) = 0.72706E-01 rms(broyden)= 0.72706E-01
rms(prec ) = 0.78782E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7832
3.1019 2.6104 2.2731 2.2731 1.9756 1.6758 1.4484 1.4484 0.7647 0.7647
0.9505 0.9505 0.2596 0.2596 0.2389 0.1569 0.1569 0.1019 0.0269 0.0269
0.0114 0.0027 0.0027 0.0002 0.0153 0.7745 0.7745 0.7898 0.7898 0.4861
0.5674 0.5674 0.6972 0.5978 0.5978 0.6580 0.6417 0.6417 0.6268 0.6201
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8927.16358716
-Hartree energ DENC = -12408.60040258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.92872565
PAW double counting = 12896.34549290 -12338.09635619
entropy T*S EENTRO = 0.02680553
eigenvalues EBANDS = -772.99735190
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.99916304 eV
energy without entropy = -174.02596857 energy(sigma->0) = -174.00809821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 126) ---------------------------------------
eigenvalue-minimisations : 1869
total energy-change (2. order) :-0.2542912E+01 (-0.2572714E+00)
number of electron 135.9999973 magnetization 0.0148452
augmentation part -6.9149354 magnetization 0.0137613
Broyden mixing:
rms(total) = 0.19393E+00 rms(broyden)= 0.19381E+00
rms(prec ) = 0.20474E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7752
3.0982 2.6161 2.3147 2.3147 1.9764 1.6233 1.5133 1.5133 0.7928 0.7928
0.2597 0.2597 0.1480 0.1480 0.1098 0.0378 0.0296 0.0296 0.0107 0.0058
0.0043 0.0043 0.0007 0.2393 0.9739 0.9739 0.7734 0.7734 0.8345 0.8345
0.4932 0.7113 0.5850 0.5850 0.6596 0.6369 0.6369 0.6050 0.6050 0.6369
0.6200
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8927.16358716
-Hartree energ DENC = -12408.44207618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.92284911
PAW double counting = 12897.43506378 -12339.19191709
entropy T*S EENTRO = 0.02678248
eigenvalues EBANDS = -775.69845365
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -176.54207491 eV
energy without entropy = -176.56885740 energy(sigma->0) = -176.55100241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 127) ---------------------------------------
eigenvalue-minimisations : 1806
total energy-change (2. order) : 0.9387652E+00 (-0.7653589E-01)
number of electron 135.9999973 magnetization 0.0198146
augmentation part -6.9155026 magnetization 0.0193021
Broyden mixing:
rms(total) = 0.13724E+00 rms(broyden)= 0.13721E+00
rms(prec ) = 0.14713E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7625
3.1058 2.6142 2.3168 2.3168 1.9361 1.6041 1.5004 1.5004 0.8027 0.8027
0.9859 0.9859 0.8584 0.7872 0.7872 0.3020 0.3020 0.2369 0.1586 0.1586
0.1495 0.1495 0.0300 0.0300 0.0124 0.0124 0.0119 0.0022 0.0024 0.0000
0.7778 0.4870 0.7207 0.5986 0.5986 0.5891 0.6550 0.6332 0.6332 0.6095
0.6361 0.6243
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8927.16358716
-Hartree energ DENC = -12408.43542245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.92158543
PAW double counting = 12897.90803733 -12339.66431190
entropy T*S EENTRO = 0.02678297
eigenvalues EBANDS = -774.76818505
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -175.60330968 eV
energy without entropy = -175.63009266 energy(sigma->0) = -175.61223734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 128) ---------------------------------------
eigenvalue-minimisations : 1839
total energy-change (2. order) : 0.1439752E+01 (-0.7641583E-01)
number of electron 135.9999973 magnetization 0.0218953
augmentation part -6.9166482 magnetization 0.0217943
Broyden mixing:
rms(total) = 0.76081E-01 rms(broyden)= 0.76018E-01
rms(prec ) = 0.82228E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7743
3.1661 2.6085 2.3596 2.3443 1.9964 1.5538 1.5538 1.4792 0.8502 0.8502
1.1541 0.2810 0.2810 0.1608 0.1608 0.1072 0.0297 0.0297 0.0100 0.0100
0.0105 0.0033 0.0016 0.0004 0.2552 0.3221 0.9574 0.4502 0.8266 0.8266
0.7966 0.7966 0.6829 0.6829 0.7383 0.5712 0.6562 0.6306 0.6306 0.5976
0.6337 0.6196 0.6196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8927.16358716
-Hartree energ DENC = -12408.49302625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.91937065
PAW double counting = 12886.24960574 -12328.00489929
entropy T*S EENTRO = 0.02679329
eigenvalues EBANDS = -773.27403586
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.16355817 eV
energy without entropy = -174.19035146 energy(sigma->0) = -174.17248927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 129) ---------------------------------------
eigenvalue-minimisations : 1905
total energy-change (2. order) : 0.9128443E-01 (-0.9716502E-03)
number of electron 135.9999973 magnetization 0.0239591
augmentation part -6.9165565 magnetization 0.0238702
Broyden mixing:
rms(total) = 0.70838E-01 rms(broyden)= 0.70833E-01
rms(prec ) = 0.76720E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7859
3.2899 2.6132 2.4067 2.3255 2.0640 1.5561 1.5561 1.4835 1.3000 0.8654
0.8654 1.0137 1.0137 0.2898 0.2898 0.1398 0.1398 0.1159 0.0297 0.0297
0.0103 0.0103 0.0087 0.0018 0.0018 0.0014 0.2432 0.4288 0.4288 0.8096
0.8096 0.8210 0.7746 0.5420 0.5420 0.7219 0.6163 0.6163 0.6593 0.6593
0.6136 0.6136 0.6385 0.6210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8927.16358716
-Hartree energ DENC = -12408.61777882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.91672662
PAW double counting = 12878.29596808 -12320.05202444
entropy T*S EENTRO = 0.02679718
eigenvalues EBANDS = -773.05988398
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.07227374 eV
energy without entropy = -174.09907092 energy(sigma->0) = -174.08120613
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 130) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.4983185E-01 (-0.1271890E-03)
number of electron 135.9999973 magnetization 0.0269378
augmentation part -6.9165630 magnetization 0.0268304
Broyden mixing:
rms(total) = 0.68287E-01 rms(broyden)= 0.68286E-01
rms(prec ) = 0.73981E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7565
3.2570 2.3678 2.3678 2.0521 1.8420 1.5366 1.4378 1.4378 1.0651 0.9483
0.8779 0.8779 0.6660 0.6660 0.1941 0.1941 0.1352 0.1352 0.0245 0.0245
0.0274 0.0099 0.0052 0.0037 0.0037 0.0002 0.3256 0.3256 0.6471 0.6471
0.4751 0.7264 0.5790 0.5790 0.6240 0.6240 0.6465 0.6465 0.6284 0.6284
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8927.16358716
-Hartree energ DENC = -12408.62254740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.91514029
PAW double counting = 12875.34806894 -12317.10412022
entropy T*S EENTRO = 0.02679784
eigenvalues EBANDS = -773.00687561
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.02244189 eV
energy without entropy = -174.04923973 energy(sigma->0) = -174.03137450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 131) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1429861E+05 (-0.9023540E+05)
number of electron 135.9999967 magnetization 0.0317903
augmentation part -7.3800604 magnetization -5.6119345
Broyden mixing:
rms(total) = 0.15593E+02 rms(broyden)= 0.15592E+02
rms(prec ) = 0.15610E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7382
3.2543 2.3767 2.3767 2.0511 1.8031 1.5346 1.4222 1.4222 1.1029 0.8842
0.8842 0.9232 0.6580 0.6580 0.6512 0.6512 0.7195 0.4737 0.5820 0.5820
0.6484 0.6484 0.6536 0.6261 0.6261 0.6136 0.3386 0.3386 0.1909 0.1909
0.1380 0.1380 0.0326 0.0247 0.0247 0.0095 0.0040 0.0040 0.0039 0.0001
0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8927.16358716
-Hartree energ DENC = -12408.68617630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.90927266
PAW double counting = 12866.81982854 -12374.32654066
entropy T*S EENTRO = -0.02090036
eigenvalues EBANDS = -15005.75592532
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -14472.62761192 eV
energy without entropy = -14472.60671156 energy(sigma->0) = -14472.62064513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 132) ---------------------------------------
eigenvalue-minimisations : 2724
total energy-change (2. order) :-0.6560842E+04 (-0.2074549E+05)
number of electron 136.0000097 magnetization 0.1090408
augmentation part -7.0600081 magnetization -2.5800578
Broyden mixing:
rms(total) = 0.93935E+01 rms(broyden)= 0.90553E+01
rms(prec ) = 0.97986E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7160
3.2474 2.4158 2.4158 1.7960 1.7960 1.6312 1.4032 1.4032 1.0414 1.0414
0.8836 0.8836 0.6120 0.6120 0.6505 0.6505 0.7157 0.5821 0.5821 0.6441
0.6441 0.6543 0.6265 0.6265 0.6149 0.4558 0.3383 0.3383 0.1865 0.1865
0.1461 0.1461 0.0184 0.0207 0.0207 0.0169 0.0083 0.0050 0.0050 0.0042
0.0004 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8927.16358716
-Hartree energ DENC = -12408.80101406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.88895352
PAW double counting = 12863.58341196 -12305.18855110
entropy T*S EENTRO = 0.01560803
eigenvalues EBANDS = -21632.44149912
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -21033.46962296 eV
energy without entropy = -21033.48523099 energy(sigma->0) = -21033.47482564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 133) ---------------------------------------
eigenvalue-minimisations : 1911
total energy-change (2. order) : 0.2088000E+05 (-0.1189863E+04)
number of electron 135.9999605 magnetization -0.0802914
augmentation part -6.8129633 magnetization -1.2030537
Broyden mixing:
rms(total) = 0.20451E+01 rms(broyden)= 0.55853E+00
rms(prec ) = 0.57141E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7019
3.3197 2.4015 2.4015 1.8585 1.7801 1.5470 1.4308 1.4308 1.0491 1.0491
0.8761 0.8761 0.5996 0.5996 0.6559 0.6559 0.7470 0.4562 0.5886 0.5886
0.6436 0.6436 0.6507 0.6257 0.6257 0.6061 0.3334 0.3334 0.2136 0.1685
0.1685 0.0740 0.0661 0.0340 0.0340 0.0209 0.0066 0.0076 0.0076 0.0036
0.0006 0.0006 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8927.16358716
-Hartree energ DENC = -12414.25374289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -250.82910862
PAW double counting = 12782.37411536 -12224.13652407
entropy T*S EENTRO = -0.03557666
eigenvalues EBANDS = -753.84188841
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -153.47135045 eV
energy without entropy = -153.43577378 energy(sigma->0) = -153.45949156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 134) ---------------------------------------
eigenvalue-minimisations : 2238
total energy-change (2. order) :-0.1810075E+02 (-0.9800288E+01)
number of electron 135.9999972 magnetization 0.0499789
augmentation part -6.9063927 magnetization -0.2123904
Broyden mixing:
rms(total) = 0.43188E+00 rms(broyden)= 0.18000E+00
rms(prec ) = 0.18503E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6947
3.2685 2.4180 2.4180 1.8216 1.6853 1.6853 1.4384 1.4384 1.0490 1.0490
0.8794 0.8794 0.6057 0.6057 0.6557 0.6557 0.7428 0.5845 0.5845 0.6440
0.6440 0.6492 0.6263 0.6263 0.6102 0.4654 0.3530 0.3530 0.1020 0.1020
0.2186 0.2186 0.1430 0.1430 0.1131 0.0319 0.0319 0.0069 0.0047 0.0047
0.0047 0.0047 0.0004 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8927.16358716
-Hartree energ DENC = -12400.68274282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.29762869
PAW double counting = 13133.44567934 -12575.20484271
entropy T*S EENTRO = 0.00820648
eigenvalues EBANDS = -779.09215111
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -171.57210465 eV
energy without entropy = -171.58031114 energy(sigma->0) = -171.57484015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 135) ---------------------------------------
eigenvalue-minimisations : 2163
total energy-change (2. order) :-0.3675838E+01 (-0.1247531E+01)
number of electron 135.9999972 magnetization 0.1159188
augmentation part -6.9195662 magnetization 0.0922316
Broyden mixing:
rms(total) = 0.17864E+00 rms(broyden)= 0.15957E+00
rms(prec ) = 0.16728E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7125
2.7467 2.5075 1.7700 1.7700 1.7148 1.1660 1.1660 1.2305 1.1752 0.7497
0.7497 0.9335 0.8426 0.8426 0.1490 0.1490 0.0408 0.0408 0.0413 0.0029
0.0036 0.0009 0.0001 0.0001 0.2193 0.2193 0.4211 0.4211 0.5213 0.5213
0.5277 0.6995 0.6995 0.6163 0.6163 0.6671 0.6495 0.6495 0.6197 0.6398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8927.16358716
-Hartree energ DENC = -12403.69177848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.98098068
PAW double counting = 13184.47717098 -12626.18993819
entropy T*S EENTRO = 0.02673717
eigenvalues EBANDS = -779.14052865
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -175.24794298 eV
energy without entropy = -175.27468015 energy(sigma->0) = -175.25685537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 136) ---------------------------------------
eigenvalue-minimisations : 2226
total energy-change (2. order) : 0.1272012E+01 (-0.1080790E+00)
number of electron 135.9999974 magnetization 0.1432703
augmentation part -6.9142064 magnetization 0.1280541
Broyden mixing:
rms(total) = 0.13371E+00 rms(broyden)= 0.13256E+00
rms(prec ) = 0.13862E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7190
2.7328 2.5081 1.7559 1.7559 1.7415 0.6239 0.6239 1.2354 1.1900 1.1900
0.7678 0.7678 0.9874 0.9874 0.8378 0.8378 0.3725 0.3725 0.1756 0.1756
0.2372 0.0343 0.0343 0.0413 0.0022 0.0022 0.0022 0.0001 0.0001 0.5293
0.5293 0.5402 0.7086 0.6770 0.6770 0.6801 0.6195 0.6195 0.6547 0.6194
0.6322
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8927.16358716
-Hartree energ DENC = -12406.18062941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.03001970
PAW double counting = 13088.79901107 -12530.51422728
entropy T*S EENTRO = 0.02653060
eigenvalues EBANDS = -775.32797063
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.97593050 eV
energy without entropy = -174.00246109 energy(sigma->0) = -173.98477403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 137) ---------------------------------------
eigenvalue-minimisations : 2217
total energy-change (2. order) :-0.5367227E+00 (-0.1004929E-01)
number of electron 135.9999973 magnetization 0.1509074
augmentation part -6.9120532 magnetization 0.1399240
Broyden mixing:
rms(total) = 0.12628E+00 rms(broyden)= 0.12624E+00
rms(prec ) = 0.13404E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7348
2.7574 2.4987 1.8191 1.8191 0.6646 0.6646 1.6540 1.1277 1.1277 1.2535
1.2027 1.2027 0.1687 0.1441 0.0378 0.0378 0.0406 0.0030 0.0021 0.0003
0.0003 0.0002 0.9990 0.8638 0.8638 0.2621 0.4005 0.4005 0.5874 0.5874
0.8062 0.4486 0.7082 0.7082 0.5410 0.6705 0.6471 0.6471 0.6233 0.6233
0.6171 0.6320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8927.16358716
-Hartree energ DENC = -12408.23124104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.00283569
PAW double counting = 12969.65945286 -12411.38624544
entropy T*S EENTRO = 0.02648961
eigenvalues EBANDS = -773.82964832
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.51265318 eV
energy without entropy = -174.53914279 energy(sigma->0) = -174.52148305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 138) ---------------------------------------
eigenvalue-minimisations : 2658
total energy-change (2. order) :-0.2947404E+02 (-0.2341303E+02)
number of electron 136.0000055 magnetization 0.1830043
augmentation part -6.9342900 magnetization -2.1995233
Broyden mixing:
rms(total) = 0.52491E+01 rms(broyden)= 0.51063E+01
rms(prec ) = 0.54018E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7253
2.6474 2.6474 1.8356 1.7664 1.7664 0.6620 0.6620 1.1929 1.1929 1.3079
1.3079 1.2427 0.9719 0.8418 0.8418 0.3969 0.3969 0.5409 0.5409 0.7482
0.7482 0.4574 0.6336 0.6336 0.6924 0.6924 0.5604 0.6291 0.6291 0.6433
0.6433 0.2489 0.1761 0.1439 0.0558 0.0558 0.0177 0.0068 0.0068 0.0021
0.0010 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8927.16358716
-Hartree energ DENC = -12408.99375513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.98639798
PAW double counting = 12912.35956536 -12354.03656504
entropy T*S EENTRO = -0.01929041
eigenvalues EBANDS = -802.56162257
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -203.98669092 eV
energy without entropy = -203.96740051 energy(sigma->0) = -203.98026079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 139) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) : 0.3565621E+02 (-0.3286409E+03)
number of electron 136.0000035 magnetization 0.1594782
augmentation part -6.8986836 magnetization 0.1666242
Broyden mixing:
rms(total) = 0.98398E+00 rms(broyden)= 0.15208E+00
rms(prec ) = 0.15392E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7096
2.6130 2.6130 1.8371 1.7692 1.7692 0.5785 0.5785 1.4198 1.4198 1.1138
1.1138 1.2962 0.9825 0.8435 0.8435 0.1629 0.1629 0.2474 0.4027 0.4027
0.5774 0.5774 0.7869 0.4506 0.7180 0.7180 0.6301 0.6301 0.5615 0.6805
0.6264 0.6264 0.6419 0.6350 0.0601 0.0601 0.0263 0.0263 0.0086 0.0086
0.0016 0.0013 0.0000 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8927.16358716
-Hartree energ DENC = -12409.36151719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.78802836
PAW double counting = 12869.60271980 -12311.34503316
entropy T*S EENTRO = 0.02647261
eigenvalues EBANDS = -769.71647369
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.33048515 eV
energy without entropy = -168.35695776 energy(sigma->0) = -168.33930935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 140) ---------------------------------------
eigenvalue-minimisations : 2067
total energy-change (2. order) :-0.4941507E+01 (-0.3998258E+00)
number of electron 135.9999972 magnetization 0.1557604
augmentation part -6.9152235 magnetization 0.1525592
Broyden mixing:
rms(total) = 0.21592E+00 rms(broyden)= 0.92818E-01
rms(prec ) = 0.98469E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6522
2.2448 2.1067 1.8209 1.8209 0.7656 0.7656 1.3660 1.1758 1.1758 1.0318
1.0318 0.8515 0.8515 0.7341 0.7341 0.7455 0.6943 0.6943 0.6441 0.6441
0.6152 0.5503 0.5503 0.5051 0.4263 0.3482 0.2948 0.1792 0.1792 0.2045
0.1057 0.1057 0.0871 0.0149 0.0149 0.0050 0.0008 0.0004 0.0004 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8927.16358716
-Hartree energ DENC = -12406.87003140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.78275974
PAW double counting = 13000.77065327 -12442.49291960
entropy T*S EENTRO = 0.02652434
eigenvalues EBANDS = -774.17483361
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.27199190 eV
energy without entropy = -173.29851624 energy(sigma->0) = -173.28083335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 141) ---------------------------------------
-----------------------------------------------------------------------------
| |
| 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 = 8 1 9 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
-----------------------------------------------------------------------------