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 2024.08.16 22:17:04
running on 2 total cores
distrk: each k-point on 2 cores, 1 groups
distr: one band on NCORE= 1 cores, 2 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 = 95
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.75 0.32 0.77 1.11 0.73
NPAR = 2
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
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 = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
PAW_PBE N 08Apr2002 :
energy of atom 1 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (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 C 08Apr2002 :
energy of atom 3 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 4 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 5 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 0.711 0.446 0.593- 2 1.04 3 1.04
2 0.734 0.454 0.654- 1 1.04
3 0.752 0.444 0.550- 1 1.04
4 0.150 0.517 0.367- 25 1.10
5 0.206 0.611 0.369- 25 1.10
6 0.220 0.521 0.293- 25 1.10
7 0.110 0.549 0.657- 26 1.10
8 0.150 0.638 0.598- 26 1.10
9 0.106 0.553 0.539- 26 1.10
10 0.419 0.431 0.295- 27 1.10
11 0.418 0.341 0.373- 27 1.11
12 0.345 0.410 0.359- 27 1.11
13 0.532 0.277 0.573- 28 1.10
14 0.533 0.349 0.479- 28 1.10
15 0.555 0.391 0.586- 28 1.10
16 0.246 0.690 0.505- 29 1.10
17 0.304 0.667 0.591- 29 1.10
18 0.329 0.656 0.478- 29 1.10
19 0.440 0.620 0.558- 30 1.10
20 0.450 0.558 0.659- 30 1.10
21 0.512 0.554 0.575- 30 1.10
22 0.324 0.446 0.642- 24 1.11
23 0.310 0.378 0.548- 24 1.11
24 0.326 0.445 0.568- 22 1.11 23 1.11 32 1.87 31 1.88
25 0.203 0.538 0.361- 6 1.10 4 1.10 5 1.10 33 1.42
26 0.138 0.566 0.597- 7 1.10 9 1.10 8 1.10 34 1.42
27 0.400 0.410 0.360- 10 1.10 12 1.11 11 1.11 35 1.43
28 0.521 0.345 0.550- 14 1.10 13 1.10 15 1.10 36 1.43
29 0.287 0.646 0.525- 18 1.10 17 1.10 16 1.10 32 1.88
30 0.458 0.557 0.586- 19 1.10 21 1.10 20 1.10 31 1.87
31 0.416 0.458 0.535- 35 1.66 36 1.67 30 1.87 24 1.88
32 0.262 0.525 0.526- 34 1.66 33 1.67 24 1.87 29 1.88
33 0.244 0.491 0.423- 25 1.42 32 1.67
34 0.197 0.513 0.595- 26 1.42 32 1.66
35 0.425 0.471 0.425- 27 1.43 31 1.66
36 0.453 0.364 0.568- 28 1.43 31 1.67
LATTYP: Found a simple tetragonal cell.
ALAT = 15.0000000000
C/A-ratio = 1.3333333333
Lattice vectors:
A1 = ( 0.0000000000, 15.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 15.0000000000)
A3 = ( 20.0000000000, 0.0000000000, 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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 4500.0000
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
position of ions in fractional coordinates (direct lattice)
0.710987590 0.446088580 0.592701800
0.734041530 0.454005440 0.654249390
0.751659850 0.443821590 0.549559760
0.150355350 0.517241910 0.367220420
0.206042130 0.610715610 0.368718060
0.220089890 0.520937420 0.293218780
0.109957390 0.549346710 0.657321850
0.149710850 0.637930420 0.598338770
0.105706130 0.552769380 0.538714040
0.418999330 0.431426710 0.294712740
0.417830490 0.341371190 0.373206760
0.345030650 0.410338150 0.359148510
0.531505660 0.276961070 0.573496570
0.532587680 0.349146870 0.478697520
0.555259100 0.390850120 0.585753980
0.246321940 0.690003270 0.504573450
0.303790300 0.667065940 0.591292230
0.328914460 0.656271750 0.478045640
0.439697910 0.620295230 0.558419470
0.449595210 0.557841500 0.658881390
0.512497070 0.553991540 0.574782400
0.324116640 0.445765780 0.641627370
0.309529430 0.377861890 0.547501470
0.325959500 0.445349480 0.567900880
0.203016390 0.537724820 0.360771350
0.138054120 0.566050670 0.596693930
0.400322790 0.410239040 0.360481360
0.521365490 0.345032910 0.550208190
0.287337830 0.645572000 0.524748920
0.458043900 0.556854930 0.586169940
0.415990850 0.458312180 0.534872400
0.261636720 0.525316640 0.526386230
0.243813480 0.491427170 0.423242870
0.196728750 0.512557020 0.594704320
0.424892310 0.471419520 0.425404890
0.452867340 0.364422550 0.568141910
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.050000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.066666667 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000
Length of vectors
0.050000000 0.066666667 0.066666667
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 62
number of dos NEDOS = 301 number of ions NIONS = 36
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 627200
max r-space proj IRMAX = 2665 max aug-charges IRDMAX= 4859
dimension x,y,z NGX = 98 NGY = 80 NGZ = 80
dimension x,y,z NGXF= 196 NGYF= 160 NGZF= 160
support grid NGXF= 196 NGYF= 160 NGZF= 160
ions per type = 1 22 7 2 4
NGX,Y,Z is equivalent to a cutoff of 8.15, 8.87, 8.87 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.29, 17.73, 17.73 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 32.61 24.46 24.46*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 95; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
ROPT = -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= -0.914E-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 = 14.00 1.00 12.01 28.09 16.00
Ionic Valenz
ZVAL = 5.00 1.00 4.00 4.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 0.75 0.32 0.77 1.11 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 87.0000 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 = 0.40E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 125.00 843.54
Fermi-wavevector in a.u.,A,eV,Ry = 0.439383 0.830314 2.626712 0.193058
Thomas-Fermi vector in A = 1.413435
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 18
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 : 4500.00
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.71098759 0.44608858 0.59270180
0.73404153 0.45400544 0.65424939
0.75165985 0.44382159 0.54955976
0.15035535 0.51724191 0.36722042
0.20604213 0.61071561 0.36871806
0.22008989 0.52093742 0.29321878
0.10995739 0.54934671 0.65732185
0.14971085 0.63793042 0.59833877
0.10570613 0.55276938 0.53871404
0.41899933 0.43142671 0.29471274
0.41783049 0.34137119 0.37320676
0.34503065 0.41033815 0.35914851
0.53150566 0.27696107 0.57349657
0.53258768 0.34914687 0.47869752
0.55525910 0.39085012 0.58575398
0.24632194 0.69000327 0.50457345
0.30379030 0.66706594 0.59129223
0.32891446 0.65627175 0.47804564
0.43969791 0.62029523 0.55841947
0.44959521 0.55784150 0.65888139
0.51249707 0.55399154 0.57478240
0.32411664 0.44576578 0.64162737
0.30952943 0.37786189 0.54750147
0.32595950 0.44534948 0.56790088
0.20301639 0.53772482 0.36077135
0.13805412 0.56605067 0.59669393
0.40032279 0.41023904 0.36048136
0.52136549 0.34503291 0.55020819
0.28733783 0.64557200 0.52474892
0.45804390 0.55685493 0.58616994
0.41599085 0.45831218 0.53487240
0.26163672 0.52531664 0.52638623
0.24381348 0.49142717 0.42324287
0.19672875 0.51255702 0.59470432
0.42489231 0.47141952 0.42540489
0.45286734 0.36442255 0.56814191
position of ions in cartesian coordinates (Angst):
14.21975180 6.69132870 8.89052700
14.68083060 6.81008160 9.81374085
15.03319700 6.65732385 8.24339640
3.00710700 7.75862865 5.50830630
4.12084260 9.16073415 5.53077090
4.40179780 7.81406130 4.39828170
2.19914780 8.24020065 9.85982775
2.99421700 9.56895630 8.97508155
2.11412260 8.29154070 8.08071060
8.37998660 6.47140065 4.42069110
8.35660980 5.12056785 5.59810140
6.90061300 6.15507225 5.38722765
10.63011320 4.15441605 8.60244855
10.65175360 5.23720305 7.18046280
11.10518200 5.86275180 8.78630970
4.92643880 10.35004905 7.56860175
6.07580600 10.00598910 8.86938345
6.57828920 9.84407625 7.17068460
8.79395820 9.30442845 8.37629205
8.99190420 8.36762250 9.88322085
10.24994140 8.30987310 8.62173600
6.48233280 6.68648670 9.62441055
6.19058860 5.66792835 8.21252205
6.51919000 6.68024220 8.51851320
4.06032780 8.06587230 5.41157025
2.76108240 8.49076005 8.95040895
8.00645580 6.15358560 5.40722040
10.42730980 5.17549365 8.25312285
5.74675660 9.68358000 7.87123380
9.16087800 8.35282395 8.79254910
8.31981700 6.87468270 8.02308600
5.23273440 7.87974960 7.89579345
4.87626960 7.37140755 6.34864305
3.93457500 7.68835530 8.92056480
8.49784620 7.07129280 6.38107335
9.05734680 5.46633825 8.52212865
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 81909
maximum and minimum number of plane-waves per node : 81909 81909
maximum number of plane-waves: 81909
maximum index in each direction:
IXMAX= 32 IYMAX= 24 IZMAX= 24
IXMIN= -32 IYMIN= -24 IZMIN= -24
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 140 to avoid them
WARNING: aliasing errors must be expected set NGY to 98 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 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 390547. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4070. kBytes
fftplans : 87706. kBytes
grid : 227924. kBytes
one-center: 110. kBytes
wavefun : 40737. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 65 NGY = 49 NGZ = 49
(NGX =196 NGY =160 NGZ =160)
gives a total of 156065 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 87.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2535
Maximum index for augmentation-charges 2265 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.107
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) : 0.6737706E+03 (-0.2062170E+04)
number of electron 87.0000000 magnetization
augmentation part 87.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5689.06407173
-Hartree energ DENC = -8254.20556117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 254.32802265
PAW double counting = 2573.98116666 -2551.36142167
entropy T*S EENTRO = -0.02377618
eigenvalues EBANDS = -548.44014657
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 673.77059727 eV
energy without entropy = 673.79437345 energy(sigma->0) = 673.77852266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.5666932E+03 (-0.5304007E+03)
number of electron 87.0000000 magnetization
augmentation part 87.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5689.06407173
-Hartree energ DENC = -8254.20556117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 254.32802265
PAW double counting = 2573.98116666 -2551.36142167
entropy T*S EENTRO = -0.03186686
eigenvalues EBANDS = -1115.12529754
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 107.07735562 eV
energy without entropy = 107.10922248 energy(sigma->0) = 107.08797791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) :-0.2862700E+03 (-0.2851637E+03)
number of electron 87.0000000 magnetization
augmentation part 87.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5689.06407173
-Hartree energ DENC = -8254.20556117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 254.32802265
PAW double counting = 2573.98116666 -2551.36142167
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -1401.37070749
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -179.19260644 eV
energy without entropy = -179.13618748 energy(sigma->0) = -179.17380012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) :-0.3351974E+02 (-0.3340072E+02)
number of electron 87.0000000 magnetization
augmentation part 87.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5689.06407173
-Hartree energ DENC = -8254.20556117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 254.32802265
PAW double counting = 2573.98116666 -2551.36142167
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -1434.89044813
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -212.71234707 eV
energy without entropy = -212.65592811 energy(sigma->0) = -212.69354075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.8547919E+00 (-0.8541923E+00)
number of electron 86.9999856 magnetization
augmentation part 4.2443232 magnetization
Broyden mixing:
rms(total) = 0.26530E+01 rms(broyden)= 0.26503E+01
rms(prec ) = 0.28827E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5689.06407173
-Hartree energ DENC = -8254.20556117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 254.32802265
PAW double counting = 2573.98116666 -2551.36142167
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -1435.74524005
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -213.56713899 eV
energy without entropy = -213.51072003 energy(sigma->0) = -213.54833267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) : 0.1859109E+02 (-0.4765140E+01)
number of electron 87.0000425 magnetization
augmentation part 3.6313948 magnetization
Broyden mixing:
rms(total) = 0.12990E+01 rms(broyden)= 0.12986E+01
rms(prec ) = 0.13740E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3270
1.3270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5689.06407173
-Hartree energ DENC = -8440.27370568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.89345013
PAW double counting = 4215.29540196 -4194.76096855
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -1239.56611761
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -194.97604516 eV
energy without entropy = -194.91962621 energy(sigma->0) = -194.95723884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) : 0.2565273E+01 (-0.6847629E+00)
number of electron 87.0000053 magnetization
augmentation part 3.5136839 magnetization
Broyden mixing:
rms(total) = 0.61909E+00 rms(broyden)= 0.61895E+00
rms(prec ) = 0.65614E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5447
1.3136 1.7758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5689.06407173
-Hartree energ DENC = -8531.44818830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 270.15297055
PAW double counting = 6051.96991553 -6031.80982012
entropy T*S EENTRO = -0.05641885
eigenvalues EBANDS = -1150.71154444
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.41077210 eV
energy without entropy = -192.35435325 energy(sigma->0) = -192.39196582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) : 0.7403901E+00 (-0.9997315E-01)
number of electron 86.9999979 magnetization
augmentation part 3.5569153 magnetization
Broyden mixing:
rms(total) = 0.15712E+00 rms(broyden)= 0.15708E+00
rms(prec ) = 0.18966E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5341
2.3104 1.1459 1.1459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5689.06407173
-Hartree energ DENC = -8577.09447764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 272.71008685
PAW double counting = 7100.89735760 -7080.70598449
entropy T*S EENTRO = -0.05192383
eigenvalues EBANDS = -1106.91775403
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.67038199 eV
energy without entropy = -191.61845816 energy(sigma->0) = -191.65307405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.1593752E+00 (-0.3234661E-01)
number of electron 86.9999955 magnetization
augmentation part 3.5236343 magnetization
Broyden mixing:
rms(total) = 0.66904E-01 rms(broyden)= 0.66759E-01
rms(prec ) = 0.93047E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4195
2.2592 1.4484 0.9851 0.9851
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5689.06407173
-Hartree energ DENC = -8606.13518788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.03217050
PAW double counting = 7425.73636856 -7405.61468391
entropy T*S EENTRO = -0.02348974
eigenvalues EBANDS = -1078.99849787
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.51100680 eV
energy without entropy = -191.48751706 energy(sigma->0) = -191.50317689
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.2047070E-01 (-0.2964555E-02)
number of electron 86.9999936 magnetization
augmentation part 3.5317414 magnetization
Broyden mixing:
rms(total) = 0.76967E-01 rms(broyden)= 0.76625E-01
rms(prec ) = 0.10922E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2816
2.2550 1.6423 1.0604 1.0604 0.3897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5689.06407173
-Hartree energ DENC = -8613.79371826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.16519837
PAW double counting = 7408.82227569 -7388.65260899
entropy T*S EENTRO = -0.01189752
eigenvalues EBANDS = -1071.51209893
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.49053610 eV
energy without entropy = -191.47863858 energy(sigma->0) = -191.48657026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.4802753E-01 (-0.3380139E-01)
number of electron 86.9999932 magnetization
augmentation part 3.5016151 magnetization
Broyden mixing:
rms(total) = 0.34702E+00 rms(broyden)= 0.34467E+00
rms(prec ) = 0.40914E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1477
2.2080 1.6615 1.0794 1.0794 0.7884 0.0698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5689.06407173
-Hartree energ DENC = -8619.81227066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.27446659
PAW double counting = 7409.40829880 -7389.22903530
entropy T*S EENTRO = -0.04490980
eigenvalues EBANDS = -1065.62742679
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.53856362 eV
energy without entropy = -191.49365382 energy(sigma->0) = -191.52359369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) : 0.6229866E-01 ( 0.6222796E-02)
number of electron 86.9999943 magnetization
augmentation part 3.5271032 magnetization
Broyden mixing:
rms(total) = 0.39632E-01 rms(broyden)= 0.31173E-01
rms(prec ) = 0.51385E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2561
2.3250 2.3250 1.1533 1.1533 0.8783 0.8783 0.0791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5689.06407173
-Hartree energ DENC = -8622.78341196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.33738026
PAW double counting = 7403.16987966 -7382.98323217
entropy T*S EENTRO = -0.02442663
eigenvalues EBANDS = -1062.68476766
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.47626497 eV
energy without entropy = -191.45183834 energy(sigma->0) = -191.46812276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.3962738E-01 ( 0.2602380E-01)
number of electron 86.9999938 magnetization
augmentation part 3.5248099 magnetization
Broyden mixing:
rms(total) = 0.73631E-01 rms(broyden)= 0.73587E-01
rms(prec ) = 0.90295E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2144
2.4945 2.4945 1.1188 1.1188 0.9592 0.9592 0.4914 0.0786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5689.06407173
-Hartree energ DENC = -8636.31713347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.54762683
PAW double counting = 7388.44584610 -7368.24820144
entropy T*S EENTRO = -0.03215310
eigenvalues EBANDS = -1049.40419080
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.51589234 eV
energy without entropy = -191.48373924 energy(sigma->0) = -191.50517464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) : 0.1500514E-02 ( 0.5444855E-01)
number of electron 86.9999953 magnetization
augmentation part 3.5220739 magnetization
Broyden mixing:
rms(total) = 0.48663E-01 rms(broyden)= 0.48593E-01
rms(prec ) = 0.60452E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2006
2.6939 2.6939 1.0458 1.0458 1.0852 1.0852 0.5383 0.5383 0.0786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5689.06407173
-Hartree energ DENC = -8640.87053063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.62555598
PAW double counting = 7386.72329904 -7366.53150003
entropy T*S EENTRO = -0.02948060
eigenvalues EBANDS = -1044.92404913
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.51439183 eV
energy without entropy = -191.48491123 energy(sigma->0) = -191.50456496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.5624963E-01 ( 0.2775180E-01)
number of electron 86.9999945 magnetization
augmentation part 3.5240306 magnetization
Broyden mixing:
rms(total) = 0.39791E-01 rms(broyden)= 0.39592E-01
rms(prec ) = 0.46193E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1124
2.6998 2.6998 1.0774 1.0774 1.1000 1.1000 0.5438 0.5438 0.0786 0.2030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5689.06407173
-Hartree energ DENC = -8644.42577509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.66650679
PAW double counting = 7378.66109425 -7358.46838463
entropy T*S EENTRO = -0.02694464
eigenvalues EBANDS = -1041.46945169
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.57064146 eV
energy without entropy = -191.54369682 energy(sigma->0) = -191.56165991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.6064753E-02 ( 0.2888083E-01)
number of electron 86.9999955 magnetization
augmentation part 3.5270944 magnetization
Broyden mixing:
rms(total) = 0.22364E-01 rms(broyden)= 0.22188E-01
rms(prec ) = 0.28850E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0873
2.7752 2.7752 1.2158 1.2158 1.1200 1.1200 0.6340 0.3702 0.3702 0.0786
0.2855
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5689.06407173
-Hartree energ DENC = -8645.10145547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.66722863
PAW double counting = 7375.85815477 -7355.66521595
entropy T*S EENTRO = -0.02595977
eigenvalues EBANDS = -1040.80177196
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.57670621 eV
energy without entropy = -191.55074644 energy(sigma->0) = -191.56805296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.4466206E+03 (-0.4056873E+03)
number of electron 86.9625231 magnetization
augmentation part 2.5383336 magnetization
Broyden mixing:
rms(total) = 0.27666E+01 rms(broyden)= 0.27617E+01
rms(prec ) = 0.30254E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9964
2.7722 2.7722 1.2174 1.2174 1.1197 1.1197 0.6345 0.3703 0.3703 0.2841
0.0786 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5689.06407173
-Hartree energ DENC = -8647.30059485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.68787132
PAW double counting = 7377.08779803 -7356.89898121
entropy T*S EENTRO = -0.03853167
eigenvalues EBANDS = -1485.22719479
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -638.19731964 eV
energy without entropy = -638.15878796 energy(sigma->0) = -638.18447575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1126644E+06 (-0.1131645E+06)
number of electron 88.2380734 magnetization
augmentation part 2.7278226 magnetization
Broyden mixing:
rms(total) = 0.19157E+02 rms(broyden)= 0.19151E+02
rms(prec ) = 0.19361E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9277
2.9770 2.6744 1.2158 1.2158 1.0786 1.0786 0.6504 0.4124 0.4124 0.2642
0.0786 0.0012 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5689.06407173
-Hartree energ DENC = -8646.36597044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.87000845
PAW double counting = 7378.89810975 -7358.70809242
entropy T*S EENTRO = -0.05576142
eigenvalues EBANDS = -114150.73306300
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -113302.60245555 eV
energy without entropy = -113302.54669413 energy(sigma->0) = -113302.58386841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) : 0.9275363E+05 (-0.2111836E+05)
number of electron 87.8978186 magnetization
augmentation part 2.6550773 magnetization
Broyden mixing:
rms(total) = 0.10672E+02 rms(broyden)= 0.10668E+02
rms(prec ) = 0.10857E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8614
2.9773 2.6745 1.2159 1.2159 1.0784 1.0784 0.6505 0.4123 0.4123 0.2642
0.0786 0.0012 0.0004 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5689.06407173
-Hartree energ DENC = -8646.61346517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.36180993
PAW double counting = 7376.50880014 -7356.31868566
entropy T*S EENTRO = -0.06915338
eigenvalues EBANDS = -21398.33498669
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -20548.97336729 eV
energy without entropy = -20548.90421391 energy(sigma->0) = -20548.95031616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) : 0.1969784E+05 (-0.1023887E+04)
number of electron 89.5479540 magnetization
augmentation part 2.9274672 magnetization
Broyden mixing:
rms(total) = 0.45334E+01 rms(broyden)= 0.45262E+01
rms(prec ) = 0.47430E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8041
2.9784 2.6735 1.2162 1.2162 1.0784 1.0784 0.6503 0.4128 0.4128 0.2637
0.0786 0.0012 0.0004 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5689.06407173
-Hartree energ DENC = -8646.35607650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.96439767
PAW double counting = 7379.91041310 -7359.71964723
entropy T*S EENTRO = -0.05521193
eigenvalues EBANDS = -1700.36670276
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -851.13051411 eV
energy without entropy = -851.07530218 energy(sigma->0) = -851.11211013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1003527E+05 (-0.1109860E+04)
number of electron 92.5222001 magnetization
augmentation part 3.3644682 magnetization
Broyden mixing:
rms(total) = 0.63376E+01 rms(broyden)= 0.63201E+01
rms(prec ) = 0.68700E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7529
3.0110 2.6436 1.2022 1.2022 1.0775 1.0775 0.6329 0.4201 0.4201 0.2727
0.0786 0.0024 0.0018 0.0018 0.0012 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5689.06407173
-Hartree energ DENC = -8647.76852229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.56450447
PAW double counting = 7392.28346085 -7372.09714799
entropy T*S EENTRO = -0.04821982
eigenvalues EBANDS = -11734.82306235
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -10886.39667359 eV
energy without entropy = -10886.34845377 energy(sigma->0) = -10886.38060032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.2092089E+05 (-0.3012637E+05)
number of electron 89.4264654 magnetization
augmentation part 1.8751992 magnetization
Broyden mixing:
rms(total) = 0.17078E+02 rms(broyden)= 0.17076E+02
rms(prec ) = 0.17437E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7082
3.0350 2.6089 1.1940 1.1940 1.0942 1.0942 0.6064 0.4232 0.4232 0.2817
0.0786 0.0020 0.0015 0.0015 0.0012 0.0003 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5689.06407173
-Hartree energ DENC = -8647.82497625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 279.37542776
PAW double counting = 7392.10455413 -7371.91881096
entropy T*S EENTRO = -0.02744521
eigenvalues EBANDS = -32658.48835330
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -31807.28729028 eV
energy without entropy = -31807.25984507 energy(sigma->0) = -31807.27814188
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 164
total energy-change (2. order) : 0.2368300E+05 (-0.8622027E+04)
number of electron 91.1958008 magnetization
augmentation part 2.8622196 magnetization
Broyden mixing:
rms(total) = 0.86741E+01 rms(broyden)= 0.86732E+01
rms(prec ) = 0.87813E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6712
2.9836 2.6685 1.1999 1.1999 1.1033 1.1033 0.6282 0.4183 0.4183 0.2700
0.0786 0.0035 0.0021 0.0021 0.0011 0.0005 0.0005 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5689.06407173
-Hartree energ DENC = -8647.66908301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.81124297
PAW double counting = 7397.18389869 -7376.99722289
entropy T*S EENTRO = -0.05047594
eigenvalues EBANDS = -8973.05764210
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -8124.28696874 eV
energy without entropy = -8124.23649280 energy(sigma->0) = -8124.27014343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.3321356E+05 (-0.2658767E+04)
number of electron 88.9941545 magnetization
augmentation part 3.1321161 magnetization
Broyden mixing:
rms(total) = 0.84090E+01 rms(broyden)= 0.84053E+01
rms(prec ) = 0.89367E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6362
2.9884 2.6657 1.1992 1.1992 1.1046 1.1046 0.6294 0.4188 0.4188 0.2693
0.0786 0.0038 0.0021 0.0021 0.0002 0.0007 0.0007 0.0003 0.0011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5689.06407173
-Hartree energ DENC = -8650.36822765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.92175817
PAW double counting = 7405.26072667 -7385.07141471
entropy T*S EENTRO = 0.00605897
eigenvalues EBANDS = -42185.08320980
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -41337.84199482 eV
energy without entropy = -41337.84805379 energy(sigma->0) = -41337.84401447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.6889518E+05 (-0.5397733E+05)
number of electron 87.9552760 magnetization
augmentation part 1.4802093 magnetization
Broyden mixing:
rms(total) = 0.14782E+02 rms(broyden)= 0.14780E+02
rms(prec ) = 0.15534E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6036
2.9009 2.7231 1.2152 1.2152 1.0778 1.0778 0.6334 0.4307 0.4307 0.2726
0.0786 0.0031 0.0031 0.0027 0.0027 0.0020 0.0002 0.0010 0.0006 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5689.06407173
-Hartree energ DENC = -8649.33112291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.81419344
PAW double counting = 7404.85947605 -7384.67198463
entropy T*S EENTRO = -0.03393374
eigenvalues EBANDS = -111080.14629712
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -110233.01735537 eV
energy without entropy = -110232.98342163 energy(sigma->0) = -110233.00604412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.3383907E+06 (-0.3470333E+06)
number of electron 87.8039833 magnetization
augmentation part 2.1661867 magnetization
Broyden mixing:
rms(total) = 0.34630E+02 rms(broyden)= 0.34630E+02
rms(prec ) = 0.35199E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5765
2.9877 2.6692 1.2259 1.2259 1.0633 1.0633 0.6180 0.4695 0.4123 0.2756
0.0786 0.0029 0.0029 0.0027 0.0027 0.0024 0.0003 0.0002 0.0010 0.0006
0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5689.06407173
-Hartree energ DENC = -8648.75917737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.90478072
PAW double counting = 7404.36116920 -7384.17166966
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -449470.51383782
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448623.74284035 eV
energy without entropy = -448623.68642139 energy(sigma->0) = -448623.72403403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) : 0.2137913E+05 (-0.8847164E+05)
number of electron 87.7426827 magnetization
augmentation part 1.4839970 magnetization
Broyden mixing:
rms(total) = 0.29233E+02 rms(broyden)= 0.29233E+02
rms(prec ) = 0.29580E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5537
3.0228 2.6899 1.2506 1.2506 1.0489 1.0489 0.6511 0.4290 0.4290 0.2637
0.0786 0.0030 0.0030 0.0027 0.0027 0.0028 0.0006 0.0006 0.0002 0.0010
0.0006 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5689.06407173
-Hartree energ DENC = -8649.28280258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.82226029
PAW double counting = 7404.25791604 -7384.06419398
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -428090.78686438
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427244.61779004 eV
energy without entropy = -427244.56137108 energy(sigma->0) = -427244.59898372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2692155E+06 (-0.2241868E+06)
number of electron 88.4731258 magnetization
augmentation part 1.0589535 magnetization
Broyden mixing:
rms(total) = 0.44156E+02 rms(broyden)= 0.44155E+02
rms(prec ) = 0.44503E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5321
3.0549 2.6640 1.2608 1.2608 1.0575 1.0575 0.6480 0.4432 0.4432 0.2521
0.0786 0.0029 0.0029 0.0025 0.0025 0.0012 0.0012 0.0015 0.0015 0.0010
0.0002 0.0006 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5689.06407173
-Hartree energ DENC = -8647.36946440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.86426922
PAW double counting = 7394.82239273 -7374.62514962
entropy T*S EENTRO = -0.05614154
eigenvalues EBANDS = -697308.23706169
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -696460.10884177 eV
energy without entropy = -696460.05270022 energy(sigma->0) = -696460.09012792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.8502654E+04 (-0.7008543E+06)
number of electron 89.9480674 magnetization
augmentation part 0.6115950 magnetization
Broyden mixing:
rms(total) = 0.52798E+02 rms(broyden)= 0.52797E+02
rms(prec ) = 0.53015E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5100
3.0688 2.6550 1.2652 1.2652 1.0523 1.0523 0.6411 0.4464 0.4464 0.2492
0.0786 0.0027 0.0027 0.0025 0.0025 0.0014 0.0014 0.0022 0.0002 0.0008
0.0008 0.0009 0.0006 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5689.06407173
-Hartree energ DENC = -8645.85551417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.22315822
PAW double counting = 7388.57767022 -7368.37722821
entropy T*S EENTRO = -0.04598028
eigenvalues EBANDS = -705812.77742840
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -704962.76300907 eV
energy without entropy = -704962.71702879 energy(sigma->0) = -704962.74768231
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1103233E+07 (-0.1531591E+07)
number of electron 87.8643679 magnetization
augmentation part 0.4728309 magnetization
Broyden mixing:
rms(total) = 0.65581E+02 rms(broyden)= 0.65581E+02
rms(prec ) = 0.65777E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4897
3.0656 2.6565 1.2664 1.2664 1.0526 1.0526 0.6407 0.4471 0.4471 0.2490
0.0786 0.0027 0.0027 0.0025 0.0025 0.0022 0.0014 0.0014 0.0009 0.0009
0.0010 0.0006 0.0006 0.0001 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5689.06407173
-Hartree energ DENC = -8645.79226201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.96201355
PAW double counting = 7387.09052584 -7366.88962595
entropy T*S EENTRO = -0.05630002
eigenvalues EBANDS = -1809046.55275649
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1808195.74609153 eV
energy without entropy = -1808195.68979151 energy(sigma->0) = -1808195.72732486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.7291015E+06 (-0.7806077E+06)
number of electron 87.4545192 magnetization
augmentation part 1.0922522 magnetization
Broyden mixing:
rms(total) = 0.54918E+02 rms(broyden)= 0.54918E+02
rms(prec ) = 0.55079E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4709
3.0648 2.6543 1.2681 1.2681 1.0571 1.0571 0.6371 0.4449 0.4449 0.2480
0.0786 0.0028 0.0028 0.0025 0.0025 0.0022 0.0014 0.0014 0.0010 0.0010
0.0010 0.0006 0.0006 0.0003 0.0003 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5689.06407173
-Hartree energ DENC = -8645.93749449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.80751750
PAW double counting = 7385.57431544 -7365.37218091
entropy T*S EENTRO = -0.05627420
eigenvalues EBANDS = -1079943.75803694
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1079094.24984007 eV
energy without entropy = -1079094.19356587 energy(sigma->0) = -1079094.23108200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.3581411E+06 (-0.7813790E+06)
number of electron 88.6460681 magnetization
augmentation part 1.0960031 magnetization
Broyden mixing:
rms(total) = 0.70128E+02 rms(broyden)= 0.70127E+02
rms(prec ) = 0.70341E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4526
3.0568 2.6518 1.2628 1.2628 1.0534 1.0534 0.6294 0.4906 0.4106 0.2490
0.0786 0.0029 0.0029 0.0026 0.0026 0.0022 0.0014 0.0014 0.0010 0.0010
0.0004 0.0004 0.0010 0.0002 0.0006 0.0006 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5689.06407173
-Hartree energ DENC = -8646.42933599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.46125211
PAW double counting = 7386.51401087 -7366.31258222
entropy T*S EENTRO = -0.05478348
eigenvalues EBANDS = -1438084.03243692
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1437235.36156210 eV
energy without entropy = -1437235.30677862 energy(sigma->0) = -1437235.34330094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) : 0.9760819E+06 (-0.2131536E+06)
number of electron 88.0090192 magnetization
augmentation part 1.0787337 magnetization
Broyden mixing:
rms(total) = 0.33605E+02 rms(broyden)= 0.33605E+02
rms(prec ) = 0.33762E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4363
3.0473 2.6594 1.2625 1.2625 1.0523 1.0523 0.6293 0.4930 0.4087 0.2497
0.0786 0.0029 0.0029 0.0026 0.0026 0.0023 0.0014 0.0014 0.0005 0.0005
0.0008 0.0008 0.0002 0.0010 0.0006 0.0006 0.0006 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5689.06407173
-Hartree energ DENC = -8647.57877871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.35172403
PAW double counting = 7389.99480818 -7369.78912515
entropy T*S EENTRO = -0.05641685
eigenvalues EBANDS = -462001.85802193
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -461153.44349689 eV
energy without entropy = -461153.38708003 energy(sigma->0) = -461153.42469127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2076019E+07 (-0.5917012E+06)
number of electron 88.5447302 magnetization
augmentation part 1.8014999 magnetization
Broyden mixing:
rms(total) = 0.68318E+02 rms(broyden)= 0.68317E+02
rms(prec ) = 0.68583E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4214
3.0509 2.6553 1.2616 1.2616 1.0526 1.0526 0.6298 0.4950 0.4069 0.2499
0.0786 0.0030 0.0030 0.0027 0.0027 0.0026 0.0015 0.0015 0.0010 0.0013
0.0013 0.0006 0.0006 0.0010 0.0009 0.0009 0.0006 0.0006 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5689.06407173
-Hartree energ DENC = -8664.36771066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.18958861
PAW double counting = 7446.72927304 -7426.50612863
entropy T*S EENTRO = -0.06477135
eigenvalues EBANDS = -2538003.79060062
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2537172.31803608 eV
energy without entropy = -2537172.25326473 energy(sigma->0) = -2537172.29644563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.1678281E+07 (-0.7325453E+06)
number of electron 86.8188746 magnetization
augmentation part 0.7371917 magnetization
Broyden mixing:
rms(total) = 0.76964E+02 rms(broyden)= 0.76964E+02
rms(prec ) = 0.77118E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4099
3.0397 2.6694 1.2905 1.2905 1.0529 1.0529 0.6354 0.4496 0.4496 0.2473
0.0786 0.0062 0.0043 0.0043 0.0042 0.0036 0.0036 0.0022 0.0022 0.0015
0.0012 0.0012 0.0006 0.0006 0.0002 0.0011 0.0009 0.0009 0.0006 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5689.06407173
-Hartree energ DENC = -8671.92988108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.90683960
PAW double counting = 7479.18437926 -7459.00333110
entropy T*S EENTRO = -0.05639244
eigenvalues EBANDS = -859715.80372049
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -858891.20979270 eV
energy without entropy = -858891.15340026 energy(sigma->0) = -858891.19099522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1676300E+07 (-0.1321595E+07)
number of electron 87.7743664 magnetization
augmentation part 0.5459980 magnetization
Broyden mixing:
rms(total) = 0.70515E+02 rms(broyden)= 0.70515E+02
rms(prec ) = 0.70689E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3968
3.0401 2.6733 1.2892 1.2892 1.0510 1.0510 0.6388 0.4497 0.4497 0.2483
0.0786 0.0066 0.0045 0.0045 0.0041 0.0036 0.0036 0.0022 0.0022 0.0015
0.0012 0.0012 0.0006 0.0006 0.0002 0.0010 0.0010 0.0009 0.0009 0.0006
0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5689.06407173
-Hartree energ DENC = -8671.67082144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.98786845
PAW double counting = 7453.35855847 -7433.19368161
entropy T*S EENTRO = -0.05625008
eigenvalues EBANDS = -2536014.73749372
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2535190.81950638 eV
energy without entropy = -2535190.76325631 energy(sigma->0) = -2535190.80075636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.1072624E+07 (-0.5761661E+06)
number of electron 88.3838623 magnetization
augmentation part 0.6727718 magnetization
Broyden mixing:
rms(total) = 0.73597E+02 rms(broyden)= 0.73597E+02
rms(prec ) = 0.73708E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3844
3.0391 2.6761 1.2882 1.2882 1.0517 1.0517 0.6379 0.4495 0.4495 0.2480
0.0786 0.0067 0.0045 0.0045 0.0041 0.0036 0.0036 0.0022 0.0022 0.0015
0.0012 0.0012 0.0013 0.0013 0.0006 0.0006 0.0002 0.0011 0.0009 0.0009
0.0006 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5689.06407173
-Hartree energ DENC = -8670.75165803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.56978016
PAW double counting = 7489.08657518 -7468.91267597
entropy T*S EENTRO = -0.05515289
eigenvalues EBANDS = -1463392.02390578
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1462566.59472379 eV
energy without entropy = -1462566.53957090 energy(sigma->0) = -1462566.57633950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.9508180E+06 (-0.1671547E+07)
number of electron 87.8460201 magnetization
augmentation part 0.2833344 magnetization
Broyden mixing:
rms(total) = 0.90275E+02 rms(broyden)= 0.90274E+02
rms(prec ) = 0.90406E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3728
3.0373 2.6770 1.2879 1.2879 1.0518 1.0518 0.6372 0.4497 0.4497 0.2480
0.0786 0.0067 0.0045 0.0045 0.0042 0.0035 0.0035 0.0022 0.0022 0.0020
0.0020 0.0015 0.0012 0.0012 0.0012 0.0006 0.0006 0.0011 0.0009 0.0009
0.0006 0.0006 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5689.06407173
-Hartree energ DENC = -8673.05037866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.84276946
PAW double counting = 7528.91117586 -7508.71270203
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -2414208.02889473
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2413384.60213552 eV
energy without entropy = -2413384.54571656 energy(sigma->0) = -2413384.58332920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) : 0.6829207E+05 (-0.1823708E+07)
number of electron 88.1006323 magnetization
augmentation part 0.5373678 magnetization
Broyden mixing:
rms(total) = 0.77545E+02 rms(broyden)= 0.77544E+02
rms(prec ) = 0.77692E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3620
3.0243 2.6902 1.2912 1.2912 1.0502 1.0502 0.6381 0.4498 0.4498 0.2480
0.0786 0.0067 0.0044 0.0044 0.0041 0.0034 0.0034 0.0022 0.0022 0.0022
0.0022 0.0015 0.0012 0.0012 0.0008 0.0006 0.0006 0.0002 0.0011 0.0009
0.0009 0.0006 0.0006 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5689.06407173
-Hartree energ DENC = -8673.11329759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.76580759
PAW double counting = 7528.91908172 -7508.72066004
entropy T*S EENTRO = -0.05636806
eigenvalues EBANDS = -2345915.81537974
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2345092.52850258 eV
energy without entropy = -2345092.47213452 energy(sigma->0) = -2345092.50971322
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) :-0.1431352E+06 (-0.2429498E+07)
number of electron 90.4142666 magnetization
augmentation part 0.6520548 magnetization
Broyden mixing:
rms(total) = 0.44414E+02 rms(broyden)= 0.44414E+02
rms(prec ) = 0.44557E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3518
3.0359 2.6794 1.2919 1.2919 1.0512 1.0512 0.6381 0.4494 0.4494 0.2480
0.0786 0.0055 0.0045 0.0045 0.0036 0.0042 0.0033 0.0033 0.0030 0.0030
0.0022 0.0022 0.0015 0.0012 0.0012 0.0006 0.0006 0.0011 0.0009 0.0009
0.0006 0.0006 0.0002 0.0002 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5689.06407173
-Hartree energ DENC = -8673.20576456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.76678751
PAW double counting = 7529.22101773 -7509.02323466
entropy T*S EENTRO = -0.06642910
eigenvalues EBANDS = -2489050.92067063
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2488227.73598018 eV
energy without entropy = -2488227.66955108 energy(sigma->0) = -2488227.71383715
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 164
total energy-change (2. order) : 0.3394196E+06 (-0.2149588E+07)
number of electron 91.6000891 magnetization
augmentation part 1.9407097 magnetization
Broyden mixing:
rms(total) = 0.41737E+02 rms(broyden)= 0.41737E+02
rms(prec ) = 0.41792E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3428
2.9911 2.7053 1.2921 1.2921 1.0404 1.0404 0.6509 0.4643 0.4643 0.2498
0.0786 0.0112 0.0071 0.0071 0.0055 0.0055 0.0051 0.0046 0.0046 0.0041
0.0041 0.0022 0.0022 0.0015 0.0012 0.0012 0.0006 0.0006 0.0011 0.0009
0.0009 0.0002 0.0001 0.0001 0.0006 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5689.06407173
-Hartree energ DENC = -8686.51973006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.47004188
PAW double counting = 7624.95381495 -7604.58021846
entropy T*S EENTRO = -0.07025891
eigenvalues EBANDS = -2149619.84106106
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2148808.09509811 eV
energy without entropy = -2148808.02483920 energy(sigma->0) = -2148808.07167847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.2106683E+07 (-0.1584633E+04)
number of electron 89.4600881 magnetization
augmentation part 2.8683541 magnetization
Broyden mixing:
rms(total) = 0.97738E+01 rms(broyden)= 0.97721E+01
rms(prec ) = 0.99068E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3336
3.0082 2.6959 1.2971 1.2971 1.0273 1.0273 0.5935 0.4907 0.4907 0.2511
0.0786 0.0165 0.0080 0.0080 0.0073 0.0073 0.0045 0.0045 0.0051 0.0040
0.0040 0.0038 0.0022 0.0022 0.0015 0.0012 0.0012 0.0006 0.0006 0.0011
0.0009 0.0009 0.0002 0.0001 0.0001 0.0006 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5689.06407173
-Hartree energ DENC = -8687.91250970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 279.24690079
PAW double counting = 7632.76213011 -7612.40047084
entropy T*S EENTRO = -0.03176043
eigenvalues EBANDS = -42936.65100730
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -42125.49440383 eV
energy without entropy = -42125.46264340 energy(sigma->0) = -42125.48381702
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1369503E+06 (-0.1581523E+06)
number of electron 90.4294894 magnetization
augmentation part 2.3258180 magnetization
Broyden mixing:
rms(total) = 0.31561E+02 rms(broyden)= 0.31559E+02
rms(prec ) = 0.31770E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3264
3.0533 2.6729 1.2979 1.2979 1.0227 1.0227 0.5708 0.5708 0.4518 0.2509
0.0786 0.0180 0.0180 0.0110 0.0110 0.0071 0.0071 0.0065 0.0051 0.0045
0.0045 0.0040 0.0040 0.0022 0.0022 0.0015 0.0012 0.0012 0.0006 0.0006
0.0011 0.0009 0.0009 0.0002 0.0001 0.0001 0.0006 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5689.06407173
-Hartree energ DENC = -8696.11895941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.00712705
PAW double counting = 7501.80185207 -7481.21675450
entropy T*S EENTRO = -0.05606734
eigenvalues EBANDS = -179877.75294887
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -179075.84343745 eV
energy without entropy = -179075.78737011 energy(sigma->0) = -179075.82474834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.4602596E+06 (-0.5605291E+06)
number of electron 89.9777419 magnetization
augmentation part 1.0692959 magnetization
Broyden mixing:
rms(total) = 0.32873E+02 rms(broyden)= 0.32872E+02
rms(prec ) = 0.33139E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3194
3.1201 2.6148 1.2996 1.2996 1.0392 1.0392 0.5655 0.5655 0.4655 0.2452
0.0786 0.0155 0.0155 0.0125 0.0117 0.0117 0.0070 0.0070 0.0071 0.0051
0.0045 0.0045 0.0040 0.0040 0.0022 0.0022 0.0015 0.0012 0.0012 0.0006
0.0006 0.0011 0.0009 0.0009 0.0002 0.0001 0.0001 0.0006 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5689.06407173
-Hartree energ DENC = -8691.66532517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 279.11291527
PAW double counting = 7506.60687326 -7486.01716390
entropy T*S EENTRO = -0.04672432
eigenvalues EBANDS = -640142.93223635
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -639335.44934766 eV
energy without entropy = -639335.40262334 energy(sigma->0) = -639335.43377289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1082505E+07 (-0.1603075E+07)
number of electron 88.7434324 magnetization
augmentation part 0.8334748 magnetization
Broyden mixing:
rms(total) = 0.51099E+02 rms(broyden)= 0.51098E+02
rms(prec ) = 0.51365E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3114
3.1212 2.6144 1.2990 1.2990 1.0396 1.0396 0.5641 0.5641 0.4676 0.2452
0.0786 0.0151 0.0151 0.0116 0.0117 0.0117 0.0070 0.0070 0.0071 0.0051
0.0045 0.0045 0.0040 0.0040 0.0022 0.0022 0.0015 0.0014 0.0012 0.0012
0.0011 0.0009 0.0009 0.0006 0.0006 0.0006 0.0006 0.0001 0.0002 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5689.06407173
-Hartree energ DENC = -8729.70056783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 279.71747036
PAW double counting = 7701.59298372 -7681.01501008
entropy T*S EENTRO = -0.05641874
eigenvalues EBANDS = -1722610.44589212
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1721840.41512115 eV
energy without entropy = -1721840.35870241 energy(sigma->0) = -1721840.39631490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) : 0.5087416E+06 (-0.9848173E+06)
number of electron 89.4828340 magnetization
augmentation part 0.3165281 magnetization
Broyden mixing:
rms(total) = 0.52640E+02 rms(broyden)= 0.52639E+02
rms(prec ) = 0.52806E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3041
3.1023 2.6284 1.3007 1.3007 1.0372 1.0372 0.5735 0.5735 0.4513 0.2461
0.0786 0.0166 0.0166 0.0116 0.0110 0.0110 0.0083 0.0083 0.0071 0.0071
0.0073 0.0051 0.0045 0.0045 0.0040 0.0040 0.0022 0.0022 0.0015 0.0012
0.0012 0.0006 0.0006 0.0011 0.0009 0.0009 0.0002 0.0001 0.0001 0.0006
0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5689.06407173
-Hartree energ DENC = -8731.54287507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.71684573
PAW double counting = 7690.07708849 -7669.47504703
entropy T*S EENTRO = -0.06084390
eigenvalues EBANDS = -1213866.05400739
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1213098.84652562 eV
energy without entropy = -1213098.78568173 energy(sigma->0) = -1213098.82624433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.4047028E+06 (-0.7153656E+06)
number of electron 90.0859433 magnetization
augmentation part 1.1801419 magnetization
Broyden mixing:
rms(total) = 0.51044E+02 rms(broyden)= 0.51044E+02
rms(prec ) = 0.51158E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2975
3.1106 2.6221 1.2952 1.2952 1.0481 1.0481 0.5651 0.5651 0.4564 0.2469
0.0786 0.0189 0.0189 0.0127 0.0127 0.0127 0.0099 0.0107 0.0107 0.0070
0.0070 0.0075 0.0051 0.0045 0.0045 0.0040 0.0040 0.0022 0.0022 0.0015
0.0012 0.0012 0.0006 0.0006 0.0011 0.0009 0.0009 0.0002 0.0001 0.0001
0.0006 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5689.06407173
-Hartree energ DENC = -8754.97648600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 279.75635932
PAW double counting = 7709.41182380 -7688.83457332
entropy T*S EENTRO = -0.01112295
eigenvalues EBANDS = -809140.86806588
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -808396.02975148 eV
energy without entropy = -808396.01862853 energy(sigma->0) = -808396.02604383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.4672235E+05 (-0.1732212E+05)
number of electron 90.0570815 magnetization
augmentation part 0.6523713 magnetization
Broyden mixing:
rms(total) = 0.28023E+02 rms(broyden)= 0.28023E+02
rms(prec ) = 0.28279E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2924
3.0939 2.6611 1.3106 1.3106 1.0248 1.0248 0.5754 0.5754 0.4441 0.2458
0.0786 0.0302 0.0302 0.0197 0.0191 0.0191 0.0144 0.0135 0.0135 0.0107
0.0070 0.0070 0.0077 0.0045 0.0045 0.0051 0.0040 0.0040 0.0022 0.0022
0.0015 0.0012 0.0012 0.0006 0.0006 0.0011 0.0009 0.0009 0.0002 0.0001
0.0001 0.0006 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5689.06407173
-Hartree energ DENC = -8769.55263854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 280.59737110
PAW double counting = 7758.51464593 -7737.91612357
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -855849.45847445
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -855118.37932495 eV
energy without entropy = -855118.32290599 energy(sigma->0) = -855118.36051863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1583533E+06 (-0.2151542E+06)
number of electron 88.5498317 magnetization
augmentation part 0.6606286 magnetization
Broyden mixing:
rms(total) = 0.41019E+02 rms(broyden)= 0.41019E+02
rms(prec ) = 0.41308E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2859
3.0987 2.6543 1.3089 1.3089 1.0244 1.0244 0.5756 0.5756 0.4444 0.2458
0.0786 0.0285 0.0285 0.0194 0.0194 0.0171 0.0160 0.0140 0.0139 0.0139
0.0108 0.0077 0.0070 0.0070 0.0051 0.0045 0.0045 0.0040 0.0040 0.0022
0.0022 0.0015 0.0012 0.0012 0.0006 0.0006 0.0011 0.0009 0.0009 0.0002
0.0001 0.0006 0.0006 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5689.06407173
-Hartree energ DENC = -8743.29577514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 279.74592825
PAW double counting = 7613.52531231 -7592.66173486
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -1014228.38210005
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1013471.63247490 eV
energy without entropy = -1013471.57605594 energy(sigma->0) = -1013471.61366858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2746366E+06 (-0.4409247E+06)
number of electron 90.5071850 magnetization
augmentation part -0.0842868 magnetization
Broyden mixing:
rms(total) = 0.44810E+02 rms(broyden)= 0.44809E+02
rms(prec ) = 0.45097E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1485
3.4137 0.7571 0.6445 0.4227 0.2447 0.0805 0.0769 0.0769 0.0332 0.0332
0.0207 0.0217 0.0162 0.0162 0.0107 0.0089 0.0089 0.0074 0.0070 0.0054
0.0047 0.0047 0.0039 0.0033 0.0033 0.0022 0.0022 0.0016 0.0014 0.0014
0.0005 0.0005 0.0010 0.0010 0.0009 0.0009 0.0003 0.0001 0.0001 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5689.06407173
-Hartree energ DENC = -8732.82472196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.23004164
PAW double counting = 7591.21852814 -7570.50552453
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -1288873.78740773
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1288108.23318985 eV
energy without entropy = -1288108.17677089 energy(sigma->0) = -1288108.21438353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) : 0.1007242E+07 (-0.1317881E+06)
number of electron 89.7391855 magnetization
augmentation part 0.0542009 magnetization
Broyden mixing:
rms(total) = 0.27832E+02 rms(broyden)= 0.27832E+02
rms(prec ) = 0.28087E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1471
3.4558 0.7383 0.6689 0.4236 0.2436 0.0825 0.0825 0.0829 0.0356 0.0356
0.0243 0.0213 0.0163 0.0163 0.0132 0.0132 0.0107 0.0094 0.0074 0.0062
0.0062 0.0051 0.0047 0.0047 0.0037 0.0037 0.0023 0.0023 0.0016 0.0014
0.0014 0.0010 0.0010 0.0010 0.0006 0.0006 0.0005 0.0005 0.0002 0.0001
0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5689.06407173
-Hartree energ DENC = -8713.99805930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.83921895
PAW double counting = 7450.49165394 -7429.82806289
entropy T*S EENTRO = -0.03169368
eigenvalues EBANDS = -281651.65161676
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -280866.68624619 eV
energy without entropy = -280866.65455251 energy(sigma->0) = -280866.67568163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.3682502E+07 (-0.6581325E+06)
number of electron 89.3132495 magnetization
augmentation part 0.5088678 magnetization
Broyden mixing:
rms(total) = 0.37349E+02 rms(broyden)= 0.37349E+02
rms(prec ) = 0.37688E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1458
3.5014 0.7624 0.6463 0.4348 0.2429 0.0833 0.0833 0.0822 0.0373 0.0373
0.0257 0.0201 0.0201 0.0187 0.0161 0.0161 0.0134 0.0134 0.0108 0.0081
0.0072 0.0072 0.0051 0.0047 0.0047 0.0034 0.0034 0.0022 0.0022 0.0016
0.0013 0.0013 0.0010 0.0010 0.0010 0.0006 0.0006 0.0005 0.0005 0.0002
0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5689.06407173
-Hartree energ DENC = -8730.70413684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.45289098
PAW double counting = 7434.23440891 -7413.34077332
entropy T*S EENTRO = -0.05592591
eigenvalues EBANDS = -3964136.84034121
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3963368.76156384 eV
energy without entropy = -3963368.70563793 energy(sigma->0) = -3963368.74292187
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.2758821E+07 (-0.2495848E+06)
number of electron 87.5917534 magnetization
augmentation part 0.2352409 magnetization
Broyden mixing:
rms(total) = 0.42936E+02 rms(broyden)= 0.42935E+02
rms(prec ) = 0.43226E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1433
3.5017 0.7645 0.6440 0.4359 0.2424 0.0913 0.0913 0.0822 0.0402 0.0402
0.0268 0.0268 0.0263 0.0210 0.0162 0.0162 0.0138 0.0108 0.0091 0.0091
0.0078 0.0066 0.0052 0.0047 0.0047 0.0040 0.0030 0.0030 0.0014 0.0014
0.0015 0.0015 0.0014 0.0014 0.0010 0.0009 0.0009 0.0004 0.0004 0.0003
0.0001 0.0002 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5689.06407173
-Hartree energ DENC = -8722.19331034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.02258069
PAW double counting = 7435.81334945 -7414.93915368
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -1205323.41352718
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1204547.27416647 eV
energy without entropy = -1204547.21774752 energy(sigma->0) = -1204547.25536016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.5259771E+06 (-0.1999562E+06)
number of electron 87.4619315 magnetization
augmentation part 0.5669078 magnetization
Broyden mixing:
rms(total) = 0.52838E+02 rms(broyden)= 0.52837E+02
rms(prec ) = 0.53074E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1407
3.5025 0.7668 0.6431 0.4359 0.2426 0.0969 0.0969 0.0812 0.0495 0.0495
0.0249 0.0241 0.0241 0.0216 0.0160 0.0160 0.0142 0.0106 0.0093 0.0093
0.0079 0.0057 0.0049 0.0049 0.0051 0.0030 0.0030 0.0027 0.0027 0.0017
0.0021 0.0021 0.0015 0.0015 0.0010 0.0010 0.0010 0.0006 0.0006 0.0005
0.0005 0.0001 0.0001 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5689.06407173
-Hartree energ DENC = -8722.07342622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.32128843
PAW double counting = 7435.10383785 -7414.22619241
entropy T*S EENTRO = -0.05640520
eigenvalues EBANDS = -1731299.97857572
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1730524.41715973 eV
energy without entropy = -1730524.36075453 energy(sigma->0) = -1730524.39835799
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.3619434E+04 (-0.7338212E+06)
number of electron 88.5260984 magnetization
augmentation part 0.5320958 magnetization
Broyden mixing:
rms(total) = 0.49291E+02 rms(broyden)= 0.49291E+02
rms(prec ) = 0.49505E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0191
0.2307 0.0823 0.0823 0.0538 0.0538 0.0293 0.0293 0.0265 0.0265 0.0162
0.0159 0.0159 0.0151 0.0115 0.0115 0.0109 0.0070 0.0048 0.0041 0.0043
0.0043 0.0040 0.0040 0.0034 0.0034 0.0021 0.0021 0.0015 0.0016 0.0016
0.0010 0.0009 0.0009 0.0006 0.0006 0.0006 0.0006 0.0002 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5689.06407173
-Hartree energ DENC = -8722.56443422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.20682573
PAW double counting = 7419.53931873 -7398.41236937
entropy T*S EENTRO = -0.04027488
eigenvalues EBANDS = -1734919.07236756
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1734143.85098803 eV
energy without entropy = -1734143.81071315 energy(sigma->0) = -1734143.83756307
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.8715175E+07 (-0.2646430E+06)
number of electron 88.7987262 magnetization
augmentation part 0.8213010 magnetization
Broyden mixing:
rms(total) = 0.72732E+02 rms(broyden)= 0.72732E+02
rms(prec ) = 0.73037E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0198
0.2352 0.0767 0.0767 0.0634 0.0526 0.0526 0.0290 0.0290 0.0208 0.0208
0.0206 0.0154 0.0154 0.0136 0.0100 0.0100 0.0086 0.0079 0.0079 0.0070
0.0048 0.0048 0.0044 0.0035 0.0035 0.0030 0.0026 0.0026 0.0016 0.0012
0.0012 0.0010 0.0009 0.0009 0.0007 0.0007 0.0005 0.0005 0.0002 0.0001
0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5689.06407173
-Hartree energ DENC = -8676.83067141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.89224312
PAW double counting = 7469.70646372 -7448.49407989
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -10450139.92868096
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -10449319.21883083 eV
energy without entropy =-10449319.16241187 energy(sigma->0) =-10449319.20002451
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) : 0.6648038E+07 (-0.2474077E+07)
number of electron 88.0124420 magnetization
augmentation part 0.4769457 magnetization
Broyden mixing:
rms(total) = 0.47947E+02 rms(broyden)= 0.47947E+02
rms(prec ) = 0.48150E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0206
0.2389 0.0931 0.0754 0.0754 0.0482 0.0482 0.0305 0.0305 0.0208 0.0208
0.0196 0.0196 0.0181 0.0181 0.0163 0.0163 0.0109 0.0072 0.0072 0.0054
0.0054 0.0062 0.0038 0.0041 0.0041 0.0036 0.0036 0.0021 0.0021 0.0015
0.0013 0.0013 0.0007 0.0007 0.0010 0.0010 0.0010 0.0002 0.0002 0.0001
0.0006 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5689.06407173
-Hartree energ DENC = -8679.20215908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.11870983
PAW double counting = 7490.25449035 -7468.99692003
entropy T*S EENTRO = -0.03248350
eigenvalues EBANDS = -3802100.13815795
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3801281.50420685 eV
energy without entropy = -3801281.47172335 energy(sigma->0) = -3801281.49337902
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2391073E+07 (-0.7760934E+06)
number of electron 88.1347152 magnetization
augmentation part 0.0276849 magnetization
Broyden mixing:
rms(total) = 0.48994E+02 rms(broyden)= 0.48994E+02
rms(prec ) = 0.49283E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0219
0.2407 0.0973 0.0741 0.0741 0.0544 0.0544 0.0427 0.0382 0.0382 0.0259
0.0262 0.0166 0.0166 0.0166 0.0166 0.0152 0.0131 0.0086 0.0086 0.0074
0.0073 0.0073 0.0050 0.0050 0.0042 0.0042 0.0028 0.0028 0.0024 0.0024
0.0026 0.0014 0.0008 0.0010 0.0009 0.0009 0.0008 0.0008 0.0004 0.0004
0.0001 0.0002 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5689.06407173
-Hartree energ DENC = -8674.56155698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.48406085
PAW double counting = 7437.31369212 -7415.95278542
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -6193177.68865094
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -6192354.96934579 eV
energy without entropy = -6192354.91292684 energy(sigma->0) = -6192354.95053947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.4764256E+07 (-0.5158999E+06)
number of electron 88.3240740 magnetization
augmentation part -0.4018951 magnetization
Broyden mixing:
rms(total) = 0.49368E+02 rms(broyden)= 0.49368E+02
rms(prec ) = 0.49581E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0226
0.2408 0.0826 0.0628 0.0628 0.0605 0.0605 0.0493 0.0493 0.0434 0.0316
0.0316 0.0337 0.0273 0.0249 0.0165 0.0165 0.0094 0.0090 0.0090 0.0094
0.0094 0.0068 0.0063 0.0063 0.0050 0.0050 0.0029 0.0029 0.0028 0.0028
0.0023 0.0014 0.0014 0.0010 0.0010 0.0008 0.0009 0.0009 0.0010 0.0002
0.0001 0.0001 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5689.06407173
-Hartree energ DENC = -8672.12742429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.50072080
PAW double counting = 7425.26625073 -7403.96876418
entropy T*S EENTRO = -0.05641895
eigenvalues EBANDS = -1428923.81662154
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428098.70994388 eV
energy without entropy = -1428098.65352494 energy(sigma->0) = -1428098.69113757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.4617821E+07 (-0.4358910E+07)
number of electron 88.9630835 magnetization
augmentation part 0.2950024 magnetization
Broyden mixing:
rms(total) = 0.62786E+02 rms(broyden)= 0.62786E+02
rms(prec ) = 0.63065E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0197
0.0935 0.0935 0.0643 0.0643 0.0519 0.0519 0.0470 0.0470 0.0393 0.0283
0.0283 0.0247 0.0233 0.0154 0.0154 0.0127 0.0127 0.0094 0.0094 0.0076
0.0076 0.0057 0.0056 0.0056 0.0053 0.0032 0.0032 0.0028 0.0028 0.0021
0.0013 0.0013 0.0009 0.0009 0.0006 0.0006 0.0002 0.0001 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5689.06407173
-Hartree energ DENC = -8674.87353625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.55243128
PAW double counting = 7431.68360285 -7410.35652366
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -6046742.38073697
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -6045919.93886815 eV
energy without entropy = -6045919.88244920 energy(sigma->0) = -6045919.92006184
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 61) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.1538180E+07 (-0.3513220E+07)
number of electron 86.6363296 magnetization
augmentation part -0.2630909 magnetization
Broyden mixing:
rms(total) = 0.94527E+02 rms(broyden)= 0.94526E+02
rms(prec ) = 0.94695E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0223
0.1286 0.0935 0.0935 0.0647 0.0647 0.0525 0.0525 0.0492 0.0492 0.0379
0.0250 0.0236 0.0235 0.0235 0.0157 0.0157 0.0115 0.0115 0.0093 0.0093
0.0088 0.0088 0.0073 0.0057 0.0044 0.0044 0.0035 0.0035 0.0028 0.0028
0.0020 0.0013 0.0013 0.0009 0.0009 0.0006 0.0006 0.0003 0.0001 0.0001
0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5689.06407173
-Hartree energ DENC = -8664.16514191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.68512548
PAW double counting = 7662.95045134 -7641.15971671
entropy T*S EENTRO = -0.05638243
eigenvalues EBANDS = -4508572.26548273
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4507739.51883341 eV
energy without entropy = -4507739.46245099 energy(sigma->0) = -4507739.50003927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 62) ---------------------------------------
eigenvalue-minimisations : 172
total energy-change (2. order) :-0.1915764E+07 (-0.6311441E+07)
number of electron 89.7015465 magnetization
augmentation part 0.0022083 magnetization
Broyden mixing:
rms(total) = 0.37818E+02 rms(broyden)= 0.37818E+02
rms(prec ) = 0.38014E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0278
0.2702 0.1131 0.0948 0.0948 0.0637 0.0637 0.0491 0.0491 0.0461 0.0461
0.0408 0.0272 0.0272 0.0232 0.0217 0.0159 0.0159 0.0127 0.0127 0.0134
0.0134 0.0059 0.0059 0.0059 0.0055 0.0050 0.0050 0.0035 0.0035 0.0026
0.0026 0.0021 0.0011 0.0011 0.0009 0.0009 0.0006 0.0003 0.0002 0.0002
0.0002 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5689.06407173
-Hartree energ DENC = -8665.52130389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.62957369
PAW double counting = 7674.80994985 -7653.07087134
entropy T*S EENTRO = -0.05089916
eigenvalues EBANDS = -6424334.00657091
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -6423503.71780820 eV
energy without entropy = -6423503.66690904 energy(sigma->0) = -6423503.70084182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 63) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.4255465E+07 (-0.8383687E+06)
number of electron 90.1166101 magnetization
augmentation part -0.7196291 magnetization
Broyden mixing:
rms(total) = 0.41005E+02 rms(broyden)= 0.41004E+02
rms(prec ) = 0.41322E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0308
0.1940 0.1786 0.1786 0.0848 0.0848 0.0502 0.0502 0.0549 0.0549 0.0497
0.0497 0.0403 0.0338 0.0338 0.0220 0.0243 0.0137 0.0137 0.0160 0.0160
0.0123 0.0123 0.0055 0.0056 0.0056 0.0065 0.0065 0.0056 0.0032 0.0032
0.0024 0.0024 0.0022 0.0011 0.0011 0.0009 0.0009 0.0007 0.0002 0.0002
0.0001 0.0002 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5689.06407173
-Hartree energ DENC = -8672.14329648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.90200740
PAW double counting = 7600.10046364 -7576.81274144
entropy T*S EENTRO = -0.05008606
eigenvalues EBANDS = -2168865.02842107
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2168038.53976047 eV
energy without entropy = -2168038.48967441 energy(sigma->0) = -2168038.52306512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 64) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.7388184E+07 (-0.6096877E+07)
number of electron 87.9052904 magnetization
augmentation part -0.2552424 magnetization
Broyden mixing:
rms(total) = 0.62078E+02 rms(broyden)= 0.62078E+02
rms(prec ) = 0.62239E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0321
0.1943 0.1943 0.1861 0.1083 0.1083 0.0578 0.0578 0.0511 0.0511 0.0466
0.0466 0.0403 0.0346 0.0346 0.0246 0.0241 0.0148 0.0148 0.0138 0.0155
0.0155 0.0137 0.0137 0.0070 0.0070 0.0042 0.0042 0.0042 0.0042 0.0039
0.0039 0.0030 0.0030 0.0016 0.0010 0.0010 0.0010 0.0009 0.0009 0.0005
0.0002 0.0002 0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5689.06407173
-Hartree energ DENC = -8674.06354491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.07646691
PAW double counting = 7581.55203608 -7557.82495528
entropy T*S EENTRO = -0.03107796
eigenvalues EBANDS = -9557047.81052588
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -9556222.60928751 eV
energy without entropy = -9556222.57820955 energy(sigma->0) = -9556222.59892819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 65) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.8325336E+07 (-0.4081703E+06)
number of electron 87.8310804 magnetization
augmentation part 0.1893473 magnetization
Broyden mixing:
rms(total) = 0.39568E+02 rms(broyden)= 0.39568E+02
rms(prec ) = 0.39746E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0362
0.2423 0.1648 0.1648 0.1349 0.1349 0.0642 0.0642 0.0532 0.0532 0.0467
0.0389 0.0389 0.0348 0.0348 0.0209 0.0209 0.0147 0.0147 0.0139 0.0139
0.0124 0.0130 0.0130 0.0116 0.0065 0.0057 0.0031 0.0031 0.0025 0.0028
0.0022 0.0008 0.0008 0.0008 0.0006 0.0006 0.0003 0.0003 0.0000 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5689.06407173
-Hartree energ DENC = -8674.91312001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.95437613
PAW double counting = 7599.90559727 -7576.13510338
entropy T*S EENTRO = -0.05573487
eigenvalues EBANDS = -1231710.26479237
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1230887.01646370 eV
energy without entropy = -1230886.96072882 energy(sigma->0) = -1230886.99788540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 66) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) :-0.4416272E+05 (-0.7047216E+06)
number of electron 91.8144212 magnetization
augmentation part -0.2108345 magnetization
Broyden mixing:
rms(total) = 0.33018E+02 rms(broyden)= 0.33018E+02
rms(prec ) = 0.33235E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0422
0.3129 0.2079 0.2079 0.1207 0.1207 0.1183 0.1183 0.0416 0.0526 0.0526
0.0420 0.0421 0.0421 0.0341 0.0341 0.0228 0.0228 0.0149 0.0149 0.0144
0.0144 0.0124 0.0130 0.0130 0.0116 0.0064 0.0053 0.0028 0.0031 0.0031
0.0027 0.0023 0.0009 0.0009 0.0005 0.0004 0.0004 0.0003 0.0003 0.0000
0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5689.06407173
-Hartree energ DENC = -8665.09781526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.27676108
PAW double counting = 7756.91947943 -7731.81880994
entropy T*S EENTRO = -0.05641895
eigenvalues EBANDS = -1275884.45411874
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1275049.73860882 eV
energy without entropy = -1275049.68218988 energy(sigma->0) = -1275049.71980251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 67) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.2457344E+07 (-0.1734491E+07)
number of electron 88.1762401 magnetization
augmentation part -0.2999714 magnetization
Broyden mixing:
rms(total) = 0.46383E+02 rms(broyden)= 0.46383E+02
rms(prec ) = 0.46687E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0493
0.3083 0.3083 0.2981 0.1579 0.1579 0.1139 0.1139 0.0591 0.0591 0.0597
0.0597 0.0442 0.0433 0.0433 0.0343 0.0343 0.0198 0.0198 0.0148 0.0148
0.0130 0.0143 0.0143 0.0125 0.0125 0.0116 0.0064 0.0056 0.0032 0.0032
0.0027 0.0027 0.0023 0.0007 0.0009 0.0009 0.0005 0.0005 0.0003 0.0003
0.0000 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5689.06407173
-Hartree energ DENC = -8657.42200388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.31395446
PAW double counting = 7803.38964487 -7777.61509489
entropy T*S EENTRO = -0.05641895
eigenvalues EBANDS = -3733238.49306668
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3732393.39067153 eV
energy without entropy = -3732393.33425258 energy(sigma->0) = -3732393.37186521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 68) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.2566593E+07 (-0.1054766E+07)
number of electron 91.4737115 magnetization
augmentation part 0.3378380 magnetization
Broyden mixing:
rms(total) = 0.28379E+02 rms(broyden)= 0.28379E+02
rms(prec ) = 0.28558E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0587
0.4134 0.4134 0.3399 0.1760 0.1760 0.1174 0.1174 0.1129 0.1129 0.0599
0.0599 0.0467 0.0472 0.0419 0.0419 0.0344 0.0344 0.0199 0.0199 0.0150
0.0150 0.0139 0.0139 0.0135 0.0135 0.0112 0.0116 0.0067 0.0055 0.0027
0.0032 0.0032 0.0027 0.0022 0.0008 0.0008 0.0008 0.0006 0.0006 0.0003
0.0003 0.0000 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5689.06407173
-Hartree energ DENC = -8648.95502752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.09402618
PAW double counting = 7882.22356515 -7856.04668520
entropy T*S EENTRO = -0.03089702
eigenvalues EBANDS = -1166652.32665537
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1165800.54936024 eV
energy without entropy = -1165800.51846322 energy(sigma->0) = -1165800.53906123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 69) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2268214E+07 (-0.3138637E+07)
number of electron 92.4514234 magnetization
augmentation part -0.2315403 magnetization
Broyden mixing:
rms(total) = 0.60300E+02 rms(broyden)= 0.60300E+02
rms(prec ) = 0.60450E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0601
0.4026 0.4026 0.3924 0.1671 0.1671 0.1219 0.1219 0.1212 0.1212 0.0644
0.0644 0.0567 0.0567 0.0534 0.0424 0.0424 0.0348 0.0348 0.0210 0.0210
0.0161 0.0144 0.0144 0.0135 0.0135 0.0117 0.0117 0.0115 0.0067 0.0046
0.0029 0.0032 0.0032 0.0027 0.0024 0.0009 0.0009 0.0006 0.0006 0.0004
0.0003 0.0003 0.0000 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5689.06407173
-Hartree energ DENC = -8645.39377137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.93074497
PAW double counting = 8026.25036369 -7999.60828874
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -3434872.20786272
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3434014.59291958 eV
energy without entropy = -3434014.53650062 energy(sigma->0) = -3434014.57411326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 70) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) : 0.3023804E+07 (-0.1726209E+05)
number of electron 85.7041527 magnetization
augmentation part 0.2872789 magnetization
Broyden mixing:
rms(total) = 0.30759E+02 rms(broyden)= 0.30759E+02
rms(prec ) = 0.31008E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0593
0.4278 0.3311 0.3311 0.1584 0.1584 0.1149 0.1149 0.0906 0.0906 0.0743
0.0743 0.0521 0.0480 0.0425 0.0425 0.0274 0.0238 0.0238 0.0222 0.0222
0.0163 0.0163 0.0102 0.0102 0.0063 0.0063 0.0057 0.0061 0.0061 0.0027
0.0037 0.0033 0.0016 0.0016 0.0018 0.0007 0.0006 0.0000 0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5689.06407173
-Hartree energ DENC = -8644.91367471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.75286496
PAW double counting = 8023.32398378 -7996.82826798
entropy T*S EENTRO = -0.05641894
eigenvalues EBANDS = -411069.20081179
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410210.43001113 eV
energy without entropy = -410210.37359219 energy(sigma->0) = -410210.41120481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 71) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.1959851E+06 (-0.4265172E+05)
number of electron 89.6800349 magnetization
augmentation part 0.2292293 magnetization
Broyden mixing:
rms(total) = 0.20501E+02 rms(broyden)= 0.20500E+02
rms(prec ) = 0.20812E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0778
0.6614 0.6614 0.2980 0.2980 0.1817 0.1817 0.0870 0.0870 0.0831 0.0831
0.0827 0.0827 0.0534 0.0427 0.0412 0.0412 0.0223 0.0223 0.0267 0.0239
0.0239 0.0173 0.0173 0.0104 0.0104 0.0084 0.0062 0.0062 0.0051 0.0051
0.0028 0.0037 0.0033 0.0017 0.0017 0.0017 0.0006 0.0005 0.0000 0.0001
0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5689.06407173
-Hartree energ DENC = -8671.62560438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.03230699
PAW double counting = 7982.04805415 -7954.99090029
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -215055.27152750
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -214225.37177645 eV
energy without entropy = -214225.31535749 energy(sigma->0) = -214225.35297013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 72) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.6866224E+07 (-0.1743880E+07)
number of electron 88.6539734 magnetization
augmentation part 0.4644376 magnetization
Broyden mixing:
rms(total) = 0.43420E+02 rms(broyden)= 0.43419E+02
rms(prec ) = 0.43691E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0853
0.7676 0.7676 0.3027 0.3027 0.1804 0.1624 0.1624 0.1093 0.1093 0.0825
0.0825 0.0768 0.0768 0.0508 0.0454 0.0414 0.0414 0.0231 0.0231 0.0261
0.0261 0.0244 0.0153 0.0153 0.0106 0.0106 0.0079 0.0061 0.0061 0.0051
0.0051 0.0031 0.0037 0.0033 0.0017 0.0017 0.0018 0.0006 0.0005 0.0000
0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5689.06407173
-Hartree energ DENC = -8672.94569799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.95928148
PAW double counting = 8112.64807090 -8084.74499805
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -7081281.11891406
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7080449.76636313 eV
energy without entropy = -7080449.70994417 energy(sigma->0) = -7080449.74755681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 73) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.1484707E+08 (-0.6607375E+05)
number of electron 87.2676883 magnetization
augmentation part 0.6079198 magnetization
Broyden mixing:
rms(total) = 0.26472E+02 rms(broyden)= 0.26471E+02
rms(prec ) = 0.26678E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0868
0.6236 0.6236 0.4683 0.3151 0.3151 0.1619 0.1542 0.1542 0.1060 0.1060
0.0801 0.0801 0.0659 0.0659 0.0628 0.0428 0.0428 0.0428 0.0262 0.0246
0.0246 0.0203 0.0203 0.0178 0.0178 0.0102 0.0102 0.0093 0.0066 0.0066
0.0050 0.0050 0.0034 0.0040 0.0030 0.0017 0.0017 0.0017 0.0006 0.0005
0.0000 0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5689.06407173
-Hartree energ DENC = -8662.24691176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.19822403
PAW double counting = 8181.90684808 -8154.02250410
entropy T*S EENTRO = -0.05350179
eigenvalues EBANDS = -21928361.33907448
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -21927520.06460648 eV
energy without entropy =-21927520.01110469 energy(sigma->0) =-21927520.04677255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 74) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.1596704E+08 (-0.9244198E+06)
number of electron 89.8921379 magnetization
augmentation part 0.5205016 magnetization
Broyden mixing:
rms(total) = 0.84723E+02 rms(broyden)= 0.84723E+02
rms(prec ) = 0.84952E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0882
0.7335 0.5210 0.5210 0.3184 0.3184 0.1588 0.1592 0.1592 0.1074 0.1074
0.0799 0.0799 0.0761 0.0761 0.0613 0.0588 0.0432 0.0432 0.0404 0.0213
0.0213 0.0246 0.0224 0.0224 0.0189 0.0189 0.0103 0.0103 0.0092 0.0065
0.0065 0.0047 0.0047 0.0048 0.0026 0.0029 0.0015 0.0015 0.0017 0.0006
0.0002 0.0002 0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5689.06407173
-Hartree energ DENC = -8655.49420622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.31325173
PAW double counting = 8225.45696907 -8196.89918968
entropy T*S EENTRO = -0.05636619
eigenvalues EBANDS = -5961325.12460893
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5960477.31183668 eV
energy without entropy = -5960477.25547049 energy(sigma->0) = -5960477.29304795
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 75) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) : 0.3669046E+07 (-0.9389552E+05)
number of electron 89.0120786 magnetization
augmentation part 0.4297972 magnetization
Broyden mixing:
rms(total) = 0.55371E+02 rms(broyden)= 0.55371E+02
rms(prec ) = 0.55478E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0845
0.9674 0.2775 0.2775 0.2818 0.2818 0.2127 0.1488 0.1488 0.1019 0.0789
0.0789 0.0823 0.0613 0.0505 0.0505 0.0405 0.0405 0.0359 0.0205 0.0174
0.0174 0.0188 0.0175 0.0122 0.0122 0.0068 0.0068 0.0057 0.0044 0.0044
0.0042 0.0039 0.0039 0.0011 0.0011 0.0010 0.0010 0.0002 0.0000 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5689.06407173
-Hartree energ DENC = -8656.15313889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.01404402
PAW double counting = 8229.91510659 -8201.30931881
entropy T*S EENTRO = -0.05641827
eigenvalues EBANDS = -2292280.00183957
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2291431.09925139 eV
energy without entropy = -2291431.04283312 energy(sigma->0) = -2291431.08044530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 76) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.1513832E+07 (-0.2668869E+06)
number of electron 86.2497374 magnetization
augmentation part 1.1928575 magnetization
Broyden mixing:
rms(total) = 0.40609E+02 rms(broyden)= 0.40609E+02
rms(prec ) = 0.40778E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0877
1.0102 0.3037 0.3037 0.2863 0.2863 0.1726 0.1359 0.1359 0.1080 0.1080
0.1129 0.1129 0.0855 0.0554 0.0554 0.0374 0.0374 0.0345 0.0345 0.0345
0.0223 0.0168 0.0168 0.0113 0.0113 0.0096 0.0096 0.0087 0.0087 0.0076
0.0058 0.0058 0.0032 0.0019 0.0019 0.0012 0.0012 0.0009 0.0002 0.0000
0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5689.06407173
-Hartree energ DENC = -8647.21625381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.86229389
PAW double counting = 7978.35952302 -7951.54795336
entropy T*S EENTRO = -0.05529866
eigenvalues EBANDS = -3806118.38689919
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3805263.49227456 eV
energy without entropy = -3805263.43697590 energy(sigma->0) = -3805263.47384168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 77) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1271231E+08 (-0.6614049E+06)
number of electron 86.5307793 magnetization
augmentation part 0.4023528 magnetization
Broyden mixing:
rms(total) = 0.62864E+02 rms(broyden)= 0.62864E+02
rms(prec ) = 0.63079E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0895
0.8771 0.3191 0.3191 0.3144 0.3144 0.1683 0.1683 0.1633 0.1633 0.1537
0.0840 0.0926 0.0926 0.0845 0.0532 0.0532 0.0486 0.0486 0.0320 0.0320
0.0265 0.0234 0.0234 0.0215 0.0132 0.0132 0.0085 0.0085 0.0061 0.0061
0.0062 0.0062 0.0061 0.0025 0.0024 0.0016 0.0016 0.0012 0.0005 0.0001
0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5689.06407173
-Hartree energ DENC = -8633.92226827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.07016697
PAW double counting = 7916.61482498 -7890.24249600
entropy T*S EENTRO = -0.05641894
eigenvalues EBANDS = -16518443.45437104
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -16517577.49824876 eV
energy without entropy =-16517577.44182982 energy(sigma->0) =-16517577.47944245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 78) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) : 0.1439343E+08 (-0.3969335E+06)
number of electron 88.5203097 magnetization
augmentation part 0.5883730 magnetization
Broyden mixing:
rms(total) = 0.49576E+02 rms(broyden)= 0.49575E+02
rms(prec ) = 0.49699E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0920
0.9477 0.3451 0.3451 0.3213 0.3213 0.1685 0.1685 0.1637 0.1637 0.1596
0.0875 0.0875 0.0651 0.0848 0.0686 0.0686 0.0528 0.0416 0.0416 0.0318
0.0318 0.0267 0.0256 0.0256 0.0215 0.0145 0.0145 0.0109 0.0087 0.0087
0.0065 0.0065 0.0054 0.0054 0.0029 0.0019 0.0019 0.0012 0.0012 0.0010
0.0002 0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5689.06407173
-Hartree energ DENC = -8639.05662607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.25155589
PAW double counting = 7899.62769402 -7873.40612898
entropy T*S EENTRO = -0.05634229
eigenvalues EBANDS = -2125010.51443079
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2124149.66196467 eV
energy without entropy = -2124149.60562238 energy(sigma->0) = -2124149.64318391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 79) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1439818E+07 (-0.1489489E+06)
number of electron 87.8845824 magnetization
augmentation part -0.0035481 magnetization
Broyden mixing:
rms(total) = 0.88386E+02 rms(broyden)= 0.88386E+02
rms(prec ) = 0.88558E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0951
0.9404 0.3466 0.3466 0.3172 0.3172 0.2079 0.2079 0.1627 0.1627 0.1553
0.0971 0.1132 0.1132 0.1064 0.0761 0.0761 0.0534 0.0438 0.0438 0.0399
0.0399 0.0370 0.0275 0.0275 0.0257 0.0203 0.0121 0.0121 0.0095 0.0095
0.0054 0.0054 0.0056 0.0047 0.0047 0.0029 0.0029 0.0015 0.0015 0.0014
0.0014 0.0002 0.0000 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5689.06407173
-Hartree energ DENC = -8648.99941555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.71978703
PAW double counting = 7938.21598163 -7911.97511118
entropy T*S EENTRO = -0.03973118
eigenvalues EBANDS = -3564820.06505917
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3563967.65123488 eV
energy without entropy = -3563967.61150370 energy(sigma->0) = -3563967.63799115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 80) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) : 0.1629571E+07 (-0.5849025E+06)
number of electron 87.5131286 magnetization
augmentation part 0.4203588 magnetization
Broyden mixing:
rms(total) = 0.55932E+02 rms(broyden)= 0.55932E+02
rms(prec ) = 0.56090E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0905
0.9223 0.3186 0.3186 0.2484 0.2484 0.1594 0.1594 0.1708 0.1708 0.1071
0.1071 0.0833 0.0833 0.0655 0.0679 0.0679 0.0366 0.0366 0.0456 0.0367
0.0208 0.0225 0.0225 0.0207 0.0207 0.0099 0.0079 0.0079 0.0055 0.0055
0.0066 0.0041 0.0041 0.0020 0.0020 0.0019 0.0019 0.0002 0.0002 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5689.06407173
-Hartree energ DENC = -8651.03320897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.43991838
PAW double counting = 7953.30712753 -7927.03413287
entropy T*S EENTRO = -0.05641561
eigenvalues EBANDS = -1935246.78794898
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1934396.67234699 eV
energy without entropy = -1934396.61593138 energy(sigma->0) = -1934396.65354179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 81) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.6068040E+07 (-0.7914265E+06)
number of electron 87.2758099 magnetization
augmentation part -0.4771370 magnetization
Broyden mixing:
rms(total) = 0.71359E+02 rms(broyden)= 0.71359E+02
rms(prec ) = 0.71533E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0992
0.8835 0.4278 0.4278 0.2636 0.2636 0.1937 0.1937 0.1969 0.1319 0.1319
0.1169 0.1004 0.1004 0.0894 0.0894 0.0603 0.0782 0.0390 0.0390 0.0274
0.0398 0.0295 0.0295 0.0269 0.0123 0.0123 0.0084 0.0101 0.0078 0.0078
0.0072 0.0047 0.0038 0.0038 0.0020 0.0020 0.0016 0.0016 0.0002 0.0002
0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5689.06407173
-Hartree energ DENC = -8638.08510415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.93038945
PAW double counting = 7774.92593004 -7749.55056475
entropy T*S EENTRO = -0.05627909
eigenvalues EBANDS = -8003297.00123885
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -8002436.34455381 eV
energy without entropy = -8002436.28827472 energy(sigma->0) = -8002436.32579412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 82) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) : 0.6749691E+07 (-0.7403848E+05)
number of electron 86.3466583 magnetization
augmentation part 0.0122186 magnetization
Broyden mixing:
rms(total) = 0.43770E+02 rms(broyden)= 0.43770E+02
rms(prec ) = 0.43998E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1103
0.9481 0.5605 0.5605 0.2597 0.2597 0.2242 0.2117 0.2117 0.1865 0.1393
0.1393 0.1071 0.1071 0.1075 0.0611 0.0738 0.0738 0.0801 0.0389 0.0389
0.0281 0.0400 0.0317 0.0317 0.0251 0.0131 0.0131 0.0085 0.0107 0.0075
0.0075 0.0067 0.0045 0.0037 0.0037 0.0020 0.0020 0.0018 0.0018 0.0013
0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5689.06407173
-Hartree energ DENC = -8646.29802163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.36744594
PAW double counting = 7864.97262805 -7839.86616714
entropy T*S EENTRO = -0.03260129
eigenvalues EBANDS = -1253597.96290850
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1252745.32731102 eV
energy without entropy = -1252745.29470973 energy(sigma->0) = -1252745.31644392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 83) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) :-0.5379162E+07 (-0.6680649E+05)
number of electron 86.7405522 magnetization
augmentation part 0.9664251 magnetization
Broyden mixing:
rms(total) = 0.29456E+02 rms(broyden)= 0.29456E+02
rms(prec ) = 0.29724E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1193
0.7915 0.7915 0.7015 0.2510 0.2510 0.2665 0.2507 0.2507 0.2035 0.2035
0.1157 0.1157 0.1053 0.1053 0.0833 0.0833 0.0940 0.0630 0.0829 0.0398
0.0398 0.0263 0.0395 0.0305 0.0305 0.0265 0.0119 0.0119 0.0090 0.0113
0.0078 0.0078 0.0074 0.0045 0.0038 0.0038 0.0019 0.0019 0.0016 0.0016
0.0002 0.0002 0.0012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5689.06407173
-Hartree energ DENC = -8637.74681216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.61435619
PAW double counting = 7834.87674773 -7809.81111787
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -6632767.65190030
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -6631907.28283183 eV
energy without entropy = -6631907.22641287 energy(sigma->0) = -6631907.26402551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 84) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.1195391E+07 (-0.9758648E+06)
number of electron 88.3846077 magnetization
augmentation part -0.1624184 magnetization
Broyden mixing:
rms(total) = 0.35865E+02 rms(broyden)= 0.35865E+02
rms(prec ) = 0.36237E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1267
0.8772 0.8772 0.6308 0.3989 0.3989 0.2354 0.2354 0.2178 0.1697 0.1697
0.1530 0.1530 0.1010 0.1010 0.1151 0.1078 0.0801 0.0801 0.0653 0.0811
0.0360 0.0360 0.0395 0.0347 0.0347 0.0231 0.0253 0.0188 0.0188 0.0085
0.0070 0.0070 0.0057 0.0057 0.0060 0.0044 0.0044 0.0022 0.0022 0.0018
0.0018 0.0012 0.0000 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5689.06407173
-Hartree energ DENC = -8610.29937626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 272.76406974
PAW double counting = 7691.73276311 -7667.35614086
entropy T*S EENTRO = -0.05640755
eigenvalues EBANDS = -5437403.02049754
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5436516.74327582 eV
energy without entropy = -5436516.68686827 energy(sigma->0) = -5436516.72447330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 85) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) : 0.3606379E+07 (-0.1972909E+05)
number of electron 89.0484621 magnetization
augmentation part 0.5040493 magnetization
Broyden mixing:
rms(total) = 0.28898E+02 rms(broyden)= 0.28898E+02
rms(prec ) = 0.29203E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1187
0.8275 0.7805 0.4480 0.3514 0.3514 0.2518 0.2518 0.2024 0.2024 0.1389
0.1389 0.1243 0.0842 0.0842 0.0837 0.0499 0.0499 0.0343 0.0343 0.0343
0.0343 0.0372 0.0372 0.0213 0.0115 0.0115 0.0156 0.0137 0.0137 0.0044
0.0044 0.0059 0.0044 0.0044 0.0027 0.0010 0.0010 0.0003 0.0003 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5689.06407173
-Hartree energ DENC = -8603.88081315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.42045654
PAW double counting = 7650.48698838 -7625.91320677
entropy T*S EENTRO = -0.05641886
eigenvalues EBANDS = -1831030.91843157
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1830137.36911189 eV
energy without entropy = -1830137.31269303 energy(sigma->0) = -1830137.35030560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 86) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.8380461E+07 (-0.2772184E+06)
number of electron 87.7775887 magnetization
augmentation part 0.7649129 magnetization
Broyden mixing:
rms(total) = 0.25319E+02 rms(broyden)= 0.25319E+02
rms(prec ) = 0.25605E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1322
0.8558 0.8558 0.6815 0.3891 0.3318 0.3318 0.2511 0.2511 0.2028 0.2028
0.1321 0.1321 0.1253 0.0963 0.0771 0.0771 0.0503 0.0503 0.0332 0.0332
0.0340 0.0340 0.0380 0.0369 0.0191 0.0191 0.0124 0.0124 0.0129 0.0129
0.0044 0.0044 0.0055 0.0055 0.0028 0.0028 0.0008 0.0002 0.0002 0.0004
0.0014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5689.06407173
-Hartree energ DENC = -8567.41580271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 271.99955934
PAW double counting = 7756.73803066 -7731.14489490
entropy T*S EENTRO = -0.05625652
eigenvalues EBANDS = -10211527.99903794
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -10210598.38608853 eV
energy without entropy =-10210598.32983201 energy(sigma->0) =-10210598.36733636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 87) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.8195118E+07 (-0.7446537E+06)
number of electron 88.9968292 magnetization
augmentation part -0.0649434 magnetization
Broyden mixing:
rms(total) = 0.41968E+02 rms(broyden)= 0.41967E+02
rms(prec ) = 0.42199E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1448
1.1023 0.7786 0.6751 0.6751 0.2946 0.2946 0.2531 0.2531 0.2518 0.2353
0.2353 0.1262 0.1262 0.1042 0.0827 0.0751 0.0751 0.0505 0.0505 0.0326
0.0326 0.0366 0.0366 0.0401 0.0401 0.0211 0.0211 0.0126 0.0126 0.0127
0.0127 0.0055 0.0055 0.0045 0.0045 0.0030 0.0030 0.0008 0.0013 0.0005
0.0002 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5689.06407173
-Hartree energ DENC = -8551.33248750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 271.30287075
PAW double counting = 7945.48184154 -7918.60733283
entropy T*S EENTRO = -0.05627950
eigenvalues EBANDS = -2016426.37329881
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2015480.09237280 eV
energy without entropy = -2015480.03609330 energy(sigma->0) = -2015480.07361297
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 88) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.1136976E+06 (-0.6578718E+06)
number of electron 86.8192843 magnetization
augmentation part 1.3950687 magnetization
Broyden mixing:
rms(total) = 0.46795E+02 rms(broyden)= 0.46795E+02
rms(prec ) = 0.46936E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1475
1.0621 0.8415 0.6812 0.6812 0.3127 0.3127 0.3097 0.2464 0.2464 0.2525
0.1782 0.1433 0.1433 0.1247 0.1247 0.0945 0.0945 0.0787 0.0485 0.0485
0.0335 0.0335 0.0368 0.0368 0.0297 0.0297 0.0126 0.0126 0.0198 0.0157
0.0157 0.0126 0.0045 0.0045 0.0040 0.0040 0.0038 0.0038 0.0008 0.0004
0.0004 0.0003 0.0011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5689.06407173
-Hartree energ DENC = -8542.48800541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 272.23018573
PAW double counting = 7943.87393474 -7916.96870229
entropy T*S EENTRO = -0.05637641
eigenvalues EBANDS = -2130133.75954029
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2129177.67619039 eV
energy without entropy = -2129177.61981398 energy(sigma->0) = -2129177.65739825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 89) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) :-0.4374091E+08 (-0.1406663E+04)
number of electron 88.1843982 magnetization
augmentation part 1.1995344 magnetization
Broyden mixing:
rms(total) = 0.20423E+02 rms(broyden)= 0.20422E+02
rms(prec ) = 0.20607E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1521
0.9465 0.9465 0.6639 0.6041 0.4200 0.3196 0.3196 0.2754 0.2754 0.2249
0.2249 0.1956 0.1714 0.1714 0.1293 0.1293 0.0915 0.0915 0.0720 0.0477
0.0477 0.0357 0.0357 0.0363 0.0363 0.0317 0.0317 0.0187 0.0187 0.0139
0.0139 0.0119 0.0119 0.0057 0.0057 0.0044 0.0044 0.0032 0.0032 0.0008
0.0011 0.0003 0.0003 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5689.06407173
-Hartree energ DENC = -8542.98962831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 271.25731751
PAW double counting = 8010.37628875 -7984.31052012
entropy T*S EENTRO = -0.03958335
eigenvalues EBANDS = -45871042.62559684
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -45870088.83940881 eV
energy without entropy =-45870088.79982546 energy(sigma->0) =-45870088.82621436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 90) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.4351889E+08 (-0.9074562E+06)
number of electron 88.6914723 magnetization
augmentation part -0.1851281 magnetization
Broyden mixing:
rms(total) = 0.51420E+02 rms(broyden)= 0.51419E+02
rms(prec ) = 0.51630E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1446
1.0578 0.7840 0.5859 0.5859 0.2930 0.2930 0.2752 0.2649 0.2649 0.2035
0.2035 0.1085 0.1085 0.1086 0.1086 0.0404 0.0620 0.0620 0.0580 0.0580
0.0367 0.0367 0.0320 0.0320 0.0290 0.0151 0.0163 0.0163 0.0117 0.0093
0.0049 0.0036 0.0036 0.0029 0.0029 0.0024 0.0024 0.0004 0.0003 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5689.06407173
-Hartree energ DENC = -8541.75084600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 271.48555729
PAW double counting = 8012.55390736 -7986.03326782
entropy T*S EENTRO = -0.03662991
eigenvalues EBANDS = -2352153.25746736
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2351197.54643290 eV
energy without entropy = -2351197.50980300 energy(sigma->0) = -2351197.53422293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 91) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) : 0.9311830E+06 (-0.5904526E+06)
number of electron 86.3365688 magnetization
augmentation part 0.2452567 magnetization
Broyden mixing:
rms(total) = 0.65214E+02 rms(broyden)= 0.65213E+02
rms(prec ) = 0.65389E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1436
1.0685 0.7953 0.6399 0.4963 0.3062 0.3062 0.2717 0.2617 0.2617 0.1799
0.1799 0.1686 0.1397 0.1397 0.1017 0.0453 0.0729 0.0623 0.0623 0.0410
0.0410 0.0451 0.0326 0.0326 0.0331 0.0119 0.0119 0.0169 0.0169 0.0111
0.0065 0.0065 0.0072 0.0043 0.0043 0.0013 0.0013 0.0011 0.0010 0.0001
0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5689.06407173
-Hartree energ DENC = -8544.37607049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 272.05913360
PAW double counting = 8170.55036605 -8145.07888512
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -1420967.11752850
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1420014.52708988 eV
energy without entropy = -1420014.47067092 energy(sigma->0) = -1420014.50828356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 92) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2880850E+07 (-0.6359100E+06)
number of electron 86.4806745 magnetization
augmentation part 0.0737660 magnetization
Broyden mixing:
rms(total) = 0.57664E+02 rms(broyden)= 0.57664E+02
rms(prec ) = 0.57842E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1422
1.0711 0.8141 0.6932 0.4328 0.3054 0.3054 0.2715 0.2682 0.2682 0.1704
0.1631 0.1631 0.1534 0.1534 0.0896 0.0513 0.0703 0.0703 0.0588 0.0588
0.0367 0.0367 0.0356 0.0356 0.0372 0.0372 0.0326 0.0160 0.0144 0.0116
0.0116 0.0114 0.0052 0.0052 0.0036 0.0036 0.0021 0.0021 0.0005 0.0005
0.0005 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5689.06407173
-Hartree energ DENC = -8545.12181592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 270.92689954
PAW double counting = 8186.11038236 -8160.67313790
entropy T*S EENTRO = -0.04837001
eigenvalues EBANDS = -4301815.17571667
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4300864.48944507 eV
energy without entropy = -4300864.44107506 energy(sigma->0) = -4300864.47332173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 93) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1595078E+06 (-0.1332734E+07)
number of electron 89.5275844 magnetization
augmentation part -0.2894473 magnetization
Broyden mixing:
rms(total) = 0.83617E+02 rms(broyden)= 0.83617E+02
rms(prec ) = 0.83832E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1421
1.0744 0.8132 0.6845 0.4362 0.3032 0.3032 0.2731 0.2695 0.2695 0.1938
0.1938 0.1820 0.1584 0.1584 0.0883 0.0883 0.0784 0.0784 0.0497 0.0424
0.0424 0.0461 0.0461 0.0348 0.0348 0.0324 0.0324 0.0160 0.0162 0.0162
0.0167 0.0067 0.0067 0.0080 0.0055 0.0055 0.0016 0.0016 0.0017 0.0014
0.0004 0.0004 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5689.06407173
-Hartree energ DENC = -8545.98306088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 270.97365787
PAW double counting = 8198.28061218 -8172.76985019
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -4461322.20026599
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4460372.26301242 eV
energy without entropy = -4460372.20659347 energy(sigma->0) = -4460372.24420610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 94) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.3170521E+07 (-0.5367666E+06)
number of electron 87.2457268 magnetization
augmentation part 0.0407630 magnetization
Broyden mixing:
rms(total) = 0.73060E+02 rms(broyden)= 0.73060E+02
rms(prec ) = 0.73228E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1437
1.0742 0.8079 0.7605 0.4111 0.3088 0.3088 0.2647 0.2647 0.2549 0.2279
0.2279 0.1999 0.1661 0.1661 0.0767 0.0947 0.0947 0.0759 0.0759 0.0412
0.0463 0.0463 0.0539 0.0539 0.0271 0.0271 0.0323 0.0293 0.0293 0.0100
0.0138 0.0138 0.0087 0.0087 0.0043 0.0043 0.0040 0.0018 0.0018 0.0017
0.0009 0.0009 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5689.06407173
-Hartree energ DENC = -8545.25240294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 272.71834687
PAW double counting = 8194.61122953 -8168.99063040
entropy T*S EENTRO = -0.04829689
eigenvalues EBANDS = -1290804.25262411
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1289851.72206440 eV
energy without entropy = -1289851.67376751 energy(sigma->0) = -1289851.70596544
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 95) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) :-0.2652955E+07 (-0.1303993E+07)
number of electron 87.2457268 magnetization
augmentation part 0.0407630 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5689.06407173
-Hartree energ DENC = -8544.50541833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 271.38289110
PAW double counting = 8156.47095600 -8130.71788251
entropy T*S EENTRO = -0.05102498
eigenvalues EBANDS = -3943758.60866774
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3942806.53683292 eV
energy without entropy = -3942806.48580794 energy(sigma->0) = -3942806.51982459
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.5201 0.6991 0.9892 0.7215
(the norm of the test charge is 1.0000)
1 -78.0979 2 -42.7492 3 -42.5440 4 -43.0962 5 -42.5234
6 -41.9554 7 -40.9827 8 -42.3597 9 -42.8371 10 -40.6053
11 -41.2467 12 -42.1153 13 -42.5673 14 -41.8658 15 -41.6717
16 -44.4537 17 -42.8198 18 -43.1626 19 -43.1168 20 -42.3844
21 -41.5556 22 -42.6450 23 -42.5085 24 -61.0691 25 -61.0555
26 -61.7437 27 -59.3508 28 -59.5974 29 -61.9345 30 -61.8484
31 -94.3205 32 -95.5104 33 -77.0181 34 -85.4774 35 -82.2268
36 -84.0330
E-fermi : -6.9828 XC(G=0): -1.6711 alpha+bet : -0.4834
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 ********** 2.00000
2 ********** 2.00000
3 ********** 2.00000
4 ********** 2.00000
5 ********** 2.00000
6 ********** 2.00000
7 ********** 2.00000
8 ********** 2.00000
9 ********** 2.00000
10 ********** 2.00000
11 ********** 2.00000
12 -8277.0710 2.00000
13 -4618.9853 2.00000
14 -3607.6954 2.00000
15 -2004.0531 2.00000
16 -1780.9385 2.00000
17 -1124.7288 2.00000
18 -408.5488 2.00000
19 -344.2645 2.00000
20 -290.0431 2.00000
21 -69.8504 2.00000
22 -48.0033 2.00000
23 -26.9229 2.00000
24 -25.9668 2.00000
25 -25.0966 2.00000
26 -21.7786 2.00000
27 -19.1145 2.00000
28 -18.3843 2.00000
29 -17.0400 2.00000
30 -16.5165 2.00000
31 -15.6099 2.00000
32 -15.4845 2.00000
33 -13.4950 2.00000
34 -12.9535 2.00000
35 -11.9656 2.00000
36 -10.6718 2.00000
37 -10.3777 2.00000
38 -10.0196 2.00000
39 -9.2352 2.00000
40 -8.8495 2.00000
41 -8.3626 2.00000
42 -7.7481 2.00000
43 -7.4025 2.01148
44 -6.9814 0.98852
45 -5.4657 -0.00000
46 -5.1245 -0.00000
47 -4.6317 -0.00000
48 -3.9379 -0.00000
49 -2.5881 -0.00000
50 -1.4307 0.00000
51 -0.7628 0.00000
52 -0.0498 0.00000
53 1.4517 0.00000
54 2.1832 0.00000
55 3.8835 0.00000
56 6.4033 0.00000
57 7.6360 0.00000
58 8.5313 0.00000
59 17.9639 0.00000
60 26.1477 0.00000
61 776.5793 0.00000
62 3655.7299 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
14.392 17.293 0.000 -0.000 -0.002 -0.000 0.002 -0.005
17.293 20.780 0.000 0.000 -0.003 -0.000 0.003 -0.006
0.000 0.000 -7.875 -0.002 -0.006 -11.031 -0.004 -0.009
-0.000 0.000 -0.002 -7.856 -0.006 -0.004 -11.003 -0.009
-0.002 -0.003 -0.006 -0.006 -7.877 -0.009 -0.009 -11.035
-0.000 -0.000 -11.031 -0.004 -0.009 -14.821 -0.006 -0.014
0.002 0.003 -0.004 -11.003 -0.009 -0.006 -14.780 -0.013
-0.005 -0.006 -0.009 -0.009 -11.035 -0.014 -0.013 -14.828
total augmentation occupancy for first ion, spin component: 1
182.280 ******* 0.464 -0.169 -0.909 -0.870 -0.422 0.063
******* 123.563 -0.256 0.130 1.079 0.655 0.358 -0.147
0.464 -0.256 1.112 0.003 0.053 -0.537 0.057 -0.093
-0.169 0.130 0.003 0.942 -0.028 -0.039 -0.364 -0.004
-0.909 1.079 0.053 -0.028 0.964 -0.002 -0.049 -0.308
-0.870 0.655 -0.537 -0.039 -0.002 0.468 -0.017 0.013
-0.422 0.358 0.057 -0.364 -0.049 -0.017 0.268 0.019
0.063 -0.147 -0.093 -0.004 -0.308 0.013 0.019 0.272
------------------------ aborting loop EDIFF was not reached (unconverged) ----------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The electronic self-consistency was not achieved in the given |
| number of steps (NELM). The forces and other quantities evaluated |
| might not be reliable so examine the results carefully. If you find |
| spurious results, we suggest increasing NELM, if you were close to |
| convergence or switching to a different ALGO or adjusting the |
| density mixing parameters otherwise. |
| |
-----------------------------------------------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 6.34848 6.34848 6.34848
Ewald 2981.64120 981.59477 1725.82523 -1095.95533 189.17879 248.00375
Hartree 2011.74507 1186.75042 1552.88756 -460.84642 38.70914 102.54039
E(xc) -334.17771 -335.17107 -334.57950 -0.58664 0.12787 0.31410
Local -5550.28663 -2915.89479 -3960.52367 1464.98194 -176.08522 -339.24186
n-local 53763.84294 56396.86532 62776.68168 3501.36642 1353.31446 12487.51933
augment 4.02903 -2.57413 -1.96515 -1.29527 -0.34208 0.91990
Kinetic 1971.80148 2014.16633 1958.27627 35.19367 -26.65379 -17.96098
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 54854.9438592 57332.0853257 63722.9508954 3442.8583625 1378.2491728 12482.0946164
in kB 19530.5216644 20412.4816423 22687.8816278 1225.7932486 490.7110177 4444.1175612
external PRESSURE = 20876.9616448 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4500.00
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.485E+01 0.241E+01 0.258E+01 0.595E+01 -.918E+00 -.214E+01 -.684E+04 0.288E+04 -.544E+04 -.134E+02 -.183E+01 0.138E+01
-.269E+02 -.565E+01 -.476E+02 0.405E+02 0.864E+01 0.690E+02 -.962E+02 -.155E+03 0.666E+02 -.713E+01 -.133E+01 -.871E+01
-.432E+02 0.223E+01 0.310E+02 0.645E+02 -.258E+01 -.460E+02 0.980E+02 -.592E+03 -.611E+03 -.942E+01 0.472E-02 0.545E+01
0.613E+02 0.618E+01 0.218E+02 -.906E+02 -.146E+02 -.256E+02 -.313E+03 0.217E+03 -.330E+03 0.143E+02 0.390E+01 0.472E+01
0.191E+02 -.540E+02 0.256E+02 -.220E+02 0.813E+02 -.302E+02 0.270E+02 -.148E+03 -.871E+03 0.438E+01 -.116E+02 0.638E+01
0.516E+01 0.175E+01 0.659E+02 -.246E+01 -.774E+01 -.925E+02 -.242E+03 -.382E+03 0.325E+03 0.164E+01 0.198E+01 0.139E+02
0.440E+02 -.262E+00 -.428E+02 -.645E+02 -.663E+01 0.689E+02 0.705E+02 -.710E+03 0.508E+03 0.111E+02 0.265E+01 -.124E+02
0.220E+02 -.540E+02 -.164E+02 -.241E+02 0.826E+02 0.182E+02 0.129E+03 0.300E+03 -.494E+02 0.443E+01 -.139E+02 -.236E+01
0.562E+02 -.123E+01 0.201E+02 -.796E+02 -.207E+01 -.401E+02 0.397E+03 0.878E+02 -.479E+03 0.134E+02 0.138E+01 0.822E+01
-.189E+02 0.613E+00 0.550E+02 0.293E+02 0.676E+01 -.928E+02 0.211E+03 0.242E+03 -.726E+03 -.493E+01 -.235E+01 0.237E+02
-.145E+02 0.497E+02 0.224E+02 0.226E+02 -.855E+02 -.270E+02 0.187E+03 -.113E+03 0.770E+02 -.333E+01 0.219E+02 0.747E+01
0.203E+02 0.224E+02 0.327E+02 -.562E+02 -.269E+02 -.439E+02 0.120E+04 0.120E+03 0.255E+03 0.187E+02 0.491E+01 0.107E+02
-.256E+02 0.504E+02 -.158E+02 0.381E+02 -.829E+02 0.253E+02 -.161E+03 0.737E+02 0.108E+03 -.848E+01 0.189E+02 -.608E+01
-.350E+02 0.133E+02 0.379E+02 0.522E+02 -.204E+02 -.670E+02 -.242E+03 0.694E+03 -.437E+02 -.130E+02 0.724E+01 0.135E+02
-.454E+02 -.107E+02 -.217E+02 0.711E+02 0.223E+02 0.387E+02 0.421E+03 0.108E+03 0.441E+03 -.165E+02 -.240E+01 -.986E+01
0.277E+02 -.535E+02 0.873E+01 -.450E+02 0.771E+02 -.160E+02 -.607E+03 -.272E+03 -.561E+02 0.804E+01 -.145E+02 0.327E+01
-.134E+02 -.375E+02 -.416E+02 0.184E+02 0.551E+02 0.663E+02 0.286E+03 0.108E+03 0.705E+03 -.542E+00 -.122E+02 -.115E+02
-.313E+02 -.374E+02 0.236E+02 0.468E+02 0.519E+02 -.420E+02 0.984E+02 0.390E+03 -.263E+03 -.454E+01 -.115E+02 0.878E+01
-.111E+02 -.468E+02 0.263E+01 0.727E+01 0.814E+02 -.849E+01 -.386E+02 0.553E+03 -.168E+03 -.100E+01 -.205E+02 0.355E+00
-.109E+02 -.162E+02 -.476E+02 0.106E+02 0.230E+02 0.843E+02 -.378E+03 0.224E+02 0.696E+03 -.181E+01 -.641E+01 -.205E+02
-.458E+02 -.184E+02 -.406E+01 0.830E+02 0.264E+02 0.457E+01 -.148E+03 0.111E+03 -.711E+02 -.197E+02 -.835E+01 -.291E+01
0.683E+00 0.111E+02 -.571E+02 -.751E+01 -.156E+02 0.922E+02 -.365E+01 0.523E+03 0.470E+03 0.575E+01 0.387E+01 -.199E+02
0.144E+02 0.558E+02 -.655E+01 -.311E+02 -.870E+02 0.218E+01 -.430E+03 -.498E+03 -.297E+03 0.118E+02 0.174E+02 -.175E+00
-.712E+01 0.611E+02 -.871E+02 -.287E+02 -.735E+02 0.101E+03 -.176E+05 0.532E+04 -.769E+04 0.324E+02 0.154E+02 -.187E+02
0.150E+03 -.850E+02 0.178E+03 -.156E+03 0.697E+02 -.202E+03 0.751E+04 -.342E+04 0.297E+04 0.205E+02 0.129E+01 0.296E+02
0.208E+03 -.890E+02 -.771E+02 -.228E+03 0.916E+02 0.724E+02 0.172E+04 0.234E+04 0.119E+04 0.250E+02 -.448E+01 -.306E+01
-.691E+01 0.941E+02 0.165E+03 0.318E+00 -.126E+03 -.222E+03 0.184E+04 0.801E+04 0.120E+05 0.125E+02 0.294E+02 0.563E+02
-.170E+03 0.774E+02 0.510E+01 0.215E+03 -.118E+03 0.849E+01 -.613E+04 0.158E+05 -.220E+04 -.447E+02 0.379E+02 -.103E+02
-.200E+02 -.135E+03 -.196E+02 0.809E+01 0.175E+03 0.176E+02 -.290E+04 -.271E+04 0.235E+04 0.108E+02 -.386E+02 0.156E+01
-.873E+02 -.821E+02 -.466E+02 0.102E+03 0.122E+03 0.847E+02 -.697E+04 0.259E+03 -.593E+04 -.175E+02 -.384E+02 -.324E+02
-.243E+02 -.411E+02 -.554E+02 0.216E+02 0.356E+02 0.757E+02 -.208E+04 -.570E+04 -.153E+04 0.323E+01 -.726E-02 -.198E+02
-.368E+02 -.445E+02 -.628E+02 0.248E+01 0.355E+02 0.479E+02 -.267E+04 -.707E+03 0.232E+04 0.262E+02 -.108E+00 0.379E+01
0.822E+02 0.164E+03 0.120E+03 -.511E+02 -.167E+03 -.149E+03 0.439E+04 0.135E+05 -.331E+05 -.563E+01 0.144E+02 0.194E+02
0.859E+02 0.133E+03 -.180E+03 -.117E+03 -.140E+03 0.222E+03 -.549E+04 0.305E+04 -.197E+05 0.307E+02 0.171E+02 -.360E+02
-.146E+03 -.813E+02 0.130E+03 0.183E+03 0.162E+03 -.172E+03 -.307E+05 -.538E+04 -.225E+05 -.313E+02 -.573E+02 0.400E+02
0.116E+01 0.163E+03 -.138E+03 -.185E+02 -.231E+03 0.179E+03 0.154E+05 0.280E+05 0.408E+05 0.100E+02 0.658E+02 -.493E+02
-----------------------------------------------------------------------------------------------
-.172E+02 0.149E+02 -.196E+02 0.142E-12 0.853E-13 0.142E-12 -.501E+05 0.620E+05 -.368E+05 0.621E+02 0.198E+02 -.532E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
14.21975 6.69133 8.89053 -5453.763483 1161.082466 -4417.537469
14.68083 6.81008 9.81374 1300.301012 -1876.691737 1102.476745
15.03320 6.65732 8.24340 1499.982207 -2315.432973 403.192815
3.00711 7.75863 5.50831 1062.185434 -1510.697965 694.358947
4.12084 9.16073 5.53077 1418.471163 -1855.556119 154.164533
4.40180 7.81406 4.39828 1152.858127 -2109.147832 1336.019267
2.19915 8.24020 9.85983 1451.234966 -2437.326300 1544.745448
2.99422 9.56896 8.97508 1521.877835 -1408.575650 973.299797
2.11412 8.29154 8.08071 1777.515379 -1637.156954 532.565260
8.37999 6.47140 4.42069 1606.165625 -1476.192349 283.673706
8.35661 5.12057 5.59810 1581.428766 -1849.926144 1103.137382
6.90061 6.15507 5.38723 2577.145220 -1602.533304 1277.828094
10.63011 4.15442 8.60245 1233.149900 -1663.011654 1134.882686
10.65175 5.23720 7.18046 1152.596717 -1029.210626 964.072013
11.10518 5.86275 8.78631 1820.296389 -1605.433038 1471.018404
4.92644 10.35005 7.56860 774.091646 -1985.847662 963.182139
6.07581 10.00599 8.86938 1680.148194 -1609.715164 1741.951677
6.57829 9.84408 7.17068 1499.451091 -1329.559439 750.236710
8.79396 9.30443 8.37629 1346.640041 -1155.818038 849.431048
8.99190 8.36762 9.88322 1010.436548 -1700.327657 1735.004634
10.24994 8.30987 8.62174 1260.104401 -1612.305716 949.800232
6.48233 6.68649 9.62441 1385.354418 -1200.799096 1508.514591
6.19059 5.66793 8.21252 954.641638 -2235.067061 721.863509
6.51919 6.68024 8.51851 -16252.287847 3600.764299 -6673.834069
4.06033 8.06587 5.41157 8918.667144 -5158.739193 4002.820139
2.76108 8.49076 8.95041 3113.525805 613.721970 2201.371444
8.00646 6.15359 5.40722 3241.015616 6279.935305 13014.434103
10.42731 5.17549 8.25312 -4739.500952 14097.182868 -1176.796395
5.74676 9.68358 7.87123 -1508.239207 -4430.897516 3371.336014
9.16088 8.35282 8.79255 -5580.978248 -1462.493410 -4905.084088
8.31982 6.87468 8.02309 -687.177792 -7425.109690 -510.324693
5.23273 7.87975 7.89579 -1291.849036 -2439.449230 3336.537369
4.87627 7.37141 6.34864 5807.736836 11797.127821 -32057.593316
3.93457 7.68836 8.92056 -4104.309765 1334.715978 -18720.136038
8.49785 7.07129 6.38107 -29337.264923 -7080.759271 -21477.409288
9.05735 5.46634 8.52213 16808.349136 26319.250086 41816.796648
-----------------------------------------------------------------------------------
total drift: -50043.093249 62030.627790 -36837.746001
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -3942806.5368329203 eV
energy without entropy= -3942806.4858079390 energy(sigma->0) = -3942806.51982459
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.0 %
volume of typ 2: 0.1 %
volume of typ 3: 0.3 %
volume of typ 4: 0.3 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.019 1.159 0.013 2.190
2 0.100 0.004 0.000 0.104
3 0.098 0.004 0.000 0.102
4 0.089 0.003 0.000 0.092
5 0.084 0.003 0.000 0.086
6 0.100 0.003 0.000 0.103
7 0.061 0.002 0.000 0.063
8 0.083 0.003 0.000 0.086
9 0.091 0.003 0.000 0.094
10 0.064 0.002 0.000 0.066
11 0.087 0.002 0.000 0.089
12 0.062 0.002 0.000 0.065
13 0.087 0.002 0.000 0.089
14 0.069 0.002 0.000 0.071
15 0.082 0.002 0.000 0.084
16 0.091 0.002 0.000 0.093
17 0.091 0.002 0.000 0.093
18 0.073 0.002 0.000 0.075
19 0.074 0.002 0.000 0.076
20 0.086 0.002 0.000 0.088
21 0.062 0.002 0.000 0.064
22 0.081 0.002 0.000 0.083
23 0.087 0.002 0.000 0.089
24 0.581 0.619 0.028 1.228
25 0.641 0.743 0.053 1.437
26 0.580 0.721 0.045 1.346
27 0.569 0.561 0.028 1.158
28 0.642 0.634 0.036 1.311
29 0.674 0.708 0.021 1.404
30 0.512 0.618 0.017 1.147
31 0.558 0.581 0.244 1.383
32 0.622 0.721 0.281 1.624
33 2.123 1.696 0.033 3.852
34 1.833 1.699 0.032 3.564
35 1.295 1.343 0.020 2.657
36 1.397 1.582 0.021 3.000
--------------------------------------------------
tot 14.85 13.44 0.88 29.16
total amount of memory used by VASP MPI-rank0 390547. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4070. kBytes
fftplans : 87706. kBytes
grid : 227924. kBytes
one-center: 110. kBytes
wavefun : 40737. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 161.048
User time (sec): 149.448
System time (sec): 11.600
Elapsed time (sec): 164.084
Maximum memory used (kb): 1243992.
Average memory used (kb): N/A
Minor page faults: 371443
Major page faults: 0
Voluntary context switches: 17753