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 2024.08.17 12:16:57
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 = 2
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
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE 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 0.663 0.475 0.597- 2 0.98 3 1.03 15 1.06
2 0.683 0.463 0.655- 1 0.98
3 0.696 0.454 0.549- 1 1.03
4 0.153 0.516 0.368- 25 1.10
5 0.210 0.608 0.367- 25 1.10
6 0.223 0.517 0.293- 25 1.10
7 0.113 0.547 0.658- 26 1.10
8 0.152 0.636 0.598- 26 1.10
9 0.109 0.549 0.539- 26 1.10
10 0.422 0.428 0.295- 27 1.10
11 0.421 0.338 0.373- 27 1.10
12 0.348 0.407 0.360- 27 1.10
13 0.531 0.270 0.574- 28 1.08
14 0.535 0.353 0.478- 28 1.10
15 0.623 0.429 0.591- 1 1.06
16 0.249 0.688 0.504- 29 1.10
17 0.307 0.665 0.591- 29 1.10
18 0.332 0.654 0.477- 29 1.10
19 0.443 0.618 0.559- 30 1.10
20 0.453 0.555 0.659- 30 1.10
21 0.516 0.551 0.575- 30 1.10
22 0.327 0.444 0.641- 24 1.10
23 0.312 0.377 0.547- 24 1.10
24 0.329 0.444 0.568- 22 1.10 23 1.10 32 1.86 31 1.87
25 0.206 0.535 0.360- 6 1.10 4 1.10 5 1.10 33 1.42
26 0.141 0.563 0.597- 7 1.10 9 1.10 8 1.10 34 1.42
27 0.403 0.407 0.360- 10 1.10 12 1.10 11 1.10 35 1.43
28 0.516 0.332 0.544- 13 1.08 14 1.10 36 1.38
29 0.291 0.644 0.524- 18 1.10 17 1.10 16 1.10 32 1.88
30 0.462 0.554 0.586- 19 1.10 21 1.10 20 1.10 31 1.86
31 0.418 0.458 0.534- 35 1.66 36 1.69 30 1.86 24 1.87
32 0.265 0.524 0.527- 34 1.66 33 1.66 24 1.86 29 1.88
33 0.247 0.490 0.424- 25 1.42 32 1.66
34 0.200 0.511 0.596- 26 1.42 32 1.66
35 0.429 0.468 0.425- 27 1.43 31 1.66
36 0.454 0.362 0.570- 28 1.38 31 1.69
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 .
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple 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 overall configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 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)
0.662873360 0.475105880 0.597024730
0.683036310 0.462603930 0.655475300
0.695915950 0.453890040 0.549200880
0.153304600 0.516407080 0.367832040
0.210464900 0.608483300 0.366695610
0.222793730 0.516522080 0.292986740
0.112825900 0.546798500 0.657567430
0.151935660 0.635510600 0.597682550
0.108818600 0.548880060 0.538649390
0.421733370 0.428033400 0.294612050
0.421488770 0.338213800 0.372908090
0.348397960 0.406828510 0.359901890
0.531389110 0.270099870 0.574015110
0.534989490 0.352832300 0.478363330
0.622781690 0.429389770 0.590549590
0.249420520 0.688364170 0.504411790
0.307450840 0.665355860 0.590696500
0.331846370 0.654146200 0.477068390
0.443275610 0.617657180 0.558528200
0.453011360 0.555028260 0.658529610
0.515851550 0.550866420 0.574668840
0.327034420 0.444078880 0.641274770
0.312369900 0.376519030 0.547195700
0.328939960 0.443647840 0.567744930
0.206317650 0.535363800 0.360400000
0.140935120 0.563367960 0.596740310
0.403499610 0.406593080 0.360357810
0.516375850 0.331976390 0.543810400
0.290500020 0.643757450 0.524324370
0.461563040 0.554312590 0.586061720
0.418289390 0.457564160 0.534158600
0.264613120 0.523515690 0.526502760
0.246806930 0.489579260 0.423602620
0.200255660 0.511065120 0.595572620
0.428987670 0.467737640 0.425214440
0.454162050 0.362230770 0.569580510
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= 80
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 = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 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 = 0.31E-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
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 36
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)
0.66287336 0.47510588 0.59702473
0.68303631 0.46260393 0.65547530
0.69591595 0.45389004 0.54920088
0.15330460 0.51640708 0.36783204
0.21046490 0.60848330 0.36669561
0.22279373 0.51652208 0.29298674
0.11282590 0.54679850 0.65756743
0.15193566 0.63551060 0.59768255
0.10881860 0.54888006 0.53864939
0.42173337 0.42803340 0.29461205
0.42148877 0.33821380 0.37290809
0.34839796 0.40682851 0.35990189
0.53138911 0.27009987 0.57401511
0.53498949 0.35283230 0.47836333
0.62278169 0.42938977 0.59054959
0.24942052 0.68836417 0.50441179
0.30745084 0.66535586 0.59069650
0.33184637 0.65414620 0.47706839
0.44327561 0.61765718 0.55852820
0.45301136 0.55502826 0.65852961
0.51585155 0.55086642 0.57466884
0.32703442 0.44407888 0.64127477
0.31236990 0.37651903 0.54719570
0.32893996 0.44364784 0.56774493
0.20631765 0.53536380 0.36040000
0.14093512 0.56336796 0.59674031
0.40349961 0.40659308 0.36035781
0.51637585 0.33197639 0.54381040
0.29050002 0.64375745 0.52432437
0.46156304 0.55431259 0.58606172
0.41828939 0.45756416 0.53415860
0.26461312 0.52351569 0.52650276
0.24680693 0.48957926 0.42360262
0.20025566 0.51106512 0.59557262
0.42898767 0.46773764 0.42521444
0.45416205 0.36223077 0.56958051
position of ions in cartesian coordinates (Angst):
13.25746720 7.12658820 8.95537095
13.66072620 6.93905895 9.83212950
13.91831900 6.80835060 8.23801320
3.06609200 7.74610620 5.51748060
4.20929800 9.12724950 5.50043415
4.45587460 7.74783120 4.39480110
2.25651800 8.20197750 9.86351145
3.03871320 9.53265900 8.96523825
2.17637200 8.23320090 8.07974085
8.43466740 6.42050100 4.41918075
8.42977540 5.07320700 5.59362135
6.96795920 6.10242765 5.39852835
10.62778220 4.05149805 8.61022665
10.69978980 5.29248450 7.17544995
12.45563380 6.44084655 8.85824385
4.98841040 10.32546255 7.56617685
6.14901680 9.98033790 8.86044750
6.63692740 9.81219300 7.15602585
8.86551220 9.26485770 8.37792300
9.06022720 8.32542390 9.87794415
10.31703100 8.26299630 8.62003260
6.54068840 6.66118320 9.61912155
6.24739800 5.64778545 8.20793550
6.57879920 6.65471760 8.51617395
4.12635300 8.03045700 5.40600000
2.81870240 8.45051940 8.95110465
8.06999220 6.09889620 5.40536715
10.32751700 4.97964585 8.15715600
5.81000040 9.65636175 7.86486555
9.23126080 8.31468885 8.79092580
8.36578780 6.86346240 8.01237900
5.29226240 7.85273535 7.89754140
4.93613860 7.34368890 6.35403930
4.00511320 7.66597680 8.93358930
8.57975340 7.01606460 6.37821660
9.08324100 5.43346155 8.54370765
--------------------------------------------------------------------------------------------------------
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 541224. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4068. kBytes
fftplans : 87706. kBytes
grid : 314101. kBytes
one-center: 221. kBytes
wavefun : 105128. 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 36.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2528
Maximum index for augmentation-charges 2258 (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 : 384
total energy-change (2. order) : 0.6934942E+03 (-0.2070807E+04)
number of electron 87.0000000 magnetization 36.0000000
augmentation part 87.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5811.48960662
-Hartree energ DENC = -8369.48637001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.46995659
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.05702433
eigenvalues EBANDS = -546.19463900
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 693.49418113 eV
energy without entropy = 693.43715680 energy(sigma->0) = 693.47517302
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.5898025E+03 (-0.5342093E+03)
number of electron 87.0000000 magnetization 36.0000000
augmentation part 87.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5811.48960662
-Hartree energ DENC = -8369.48637001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.46995659
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = -0.04689637
eigenvalues EBANDS = -1135.89319411
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 103.69170531 eV
energy without entropy = 103.73860169 energy(sigma->0) = 103.70733744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 424
total energy-change (2. order) :-0.2511861E+03 (-0.2458768E+03)
number of electron 87.0000000 magnetization 36.0000000
augmentation part 87.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5811.48960662
-Hartree energ DENC = -8369.48637001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.46995659
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1387.13196007
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -147.49436637 eV
energy without entropy = -147.50016427 energy(sigma->0) = -147.49629900
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.2346867E+02 (-0.2332079E+02)
number of electron 87.0000000 magnetization 36.0000000
augmentation part 87.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5811.48960662
-Hartree energ DENC = -8369.48637001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.46995659
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1410.60063385
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.96304015 eV
energy without entropy = -170.96883805 energy(sigma->0) = -170.96497278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.5346882E+00 (-0.5335064E+00)
number of electron 87.0000002 magnetization 30.9695110
augmentation part 4.3276127 magnetization 30.0788004
Broyden mixing:
rms(total) = 0.42076E+01 rms(broyden)= 0.42057E+01
rms(prec ) = 0.43856E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5811.48960662
-Hartree energ DENC = -8369.48637001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.46995659
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1411.13532205
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -171.49772834 eV
energy without entropy = -171.50352625 energy(sigma->0) = -171.49966098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 368
total energy-change (2. order) : 0.1014615E+03 (-0.2458524E+02)
number of electron 87.0000008 magnetization 26.4672509
augmentation part 3.9136666 magnetization 25.1343349
Broyden mixing:
rms(total) = 0.20227E+01 rms(broyden)= 0.20217E+01
rms(prec ) = 0.21060E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9167
0.9167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5811.48960662
-Hartree energ DENC = -8574.02398277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.60334655
PAW double counting = 4262.06003576 -4241.68034739
entropy T*S EENTRO = 0.00856618
eigenvalues EBANDS = -1200.92171618
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -70.03624942 eV
energy without entropy = -70.04481560 energy(sigma->0) = -70.03910481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 416
total energy-change (2. order) :-0.5029132E+02 (-0.3971748E+01)
number of electron 87.0000010 magnetization 22.4872169
augmentation part 3.6308187 magnetization 21.2037616
Broyden mixing:
rms(total) = 0.12894E+01 rms(broyden)= 0.12891E+01
rms(prec ) = 0.13275E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9142
1.0308 0.7976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5811.48960662
-Hartree energ DENC = -8678.70209202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 326.51610794
PAW double counting = 5790.81148593 -5771.16741528
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1109.70930424
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -120.32757134 eV
energy without entropy = -120.33336925 energy(sigma->0) = -120.32950398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.1428185E+02 (-0.6215910E+00)
number of electron 87.0000009 magnetization 16.8247183
augmentation part 3.6155272 magnetization 15.6151911
Broyden mixing:
rms(total) = 0.82935E+00 rms(broyden)= 0.82928E+00
rms(prec ) = 0.85259E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1750
1.7449 1.1216 0.6586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5811.48960662
-Hartree energ DENC = -8717.02115719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 318.16309097
PAW double counting = 6701.55467122 -6681.81842233
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1077.41124780
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.60941880 eV
energy without entropy = -134.61521670 energy(sigma->0) = -134.61135143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.3053887E+02 (-0.1315958E+01)
number of electron 87.0000008 magnetization 13.8124922
augmentation part 3.6293918 magnetization 12.7062180
Broyden mixing:
rms(total) = 0.40435E+00 rms(broyden)= 0.40421E+00
rms(prec ) = 0.41390E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2367
2.2129 1.2879 0.7648 0.6812
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5811.48960662
-Hartree energ DENC = -8754.26620314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 296.43893739
PAW double counting = 7572.75151550 -7552.85562315
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1049.14055779
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.14828485 eV
energy without entropy = -165.15408275 energy(sigma->0) = -165.15021748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.1135761E+02 (-0.5319869E+00)
number of electron 87.0000008 magnetization 10.1701315
augmentation part 3.5965516 magnetization 9.1271579
Broyden mixing:
rms(total) = 0.31331E+00 rms(broyden)= 0.31320E+00
rms(prec ) = 0.32177E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2291
1.9080 1.9080 0.8527 0.8527 0.6242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5811.48960662
-Hartree energ DENC = -8767.81874847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 288.99992404
PAW double counting = 7725.78539920 -7705.85554326
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1039.54056968
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -176.50589182 eV
energy without entropy = -176.51168973 energy(sigma->0) = -176.50782446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 352
total energy-change (2. order) :-0.7653063E+01 (-0.3877348E+00)
number of electron 87.0000008 magnetization 6.2157833
augmentation part 3.5755147 magnetization 5.2263439
Broyden mixing:
rms(total) = 0.20682E+00 rms(broyden)= 0.20673E+00
rms(prec ) = 0.21173E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4412
2.6442 2.6442 1.1363 0.8944 0.7186 0.6091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5811.48960662
-Hartree energ DENC = -8768.03846424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 283.09219105
PAW double counting = 7618.59386141 -7598.56496991
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1041.16521978
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.15895513 eV
energy without entropy = -184.16475304 energy(sigma->0) = -184.16088777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 368
total energy-change (2. order) :-0.4802409E+01 (-0.2558452E+00)
number of electron 87.0000008 magnetization 4.4976825
augmentation part 3.5704855 magnetization 3.5475608
Broyden mixing:
rms(total) = 0.12213E+00 rms(broyden)= 0.12206E+00
rms(prec ) = 0.12654E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4768
3.5254 2.3481 1.3349 0.9004 0.9004 0.6228 0.7056
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5811.48960662
-Hartree energ DENC = -8768.76381678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 279.15734499
PAW double counting = 7539.19942372 -7519.08000867
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1041.39795380
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -188.96136420 eV
energy without entropy = -188.96716211 energy(sigma->0) = -188.96329684
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.1418960E+01 (-0.3708570E-01)
number of electron 87.0000008 magnetization 2.7633382
augmentation part 3.5660607 magnetization 1.8266269
Broyden mixing:
rms(total) = 0.76972E-01 rms(broyden)= 0.76945E-01
rms(prec ) = 0.80141E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5716
4.6701 2.3085 1.3477 1.2159 0.8597 0.8597 0.6219 0.6895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5811.48960662
-Hartree energ DENC = -8770.48655535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.94554671
PAW double counting = 7514.56379515 -7494.46256476
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1039.86419271
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.38032462 eV
energy without entropy = -190.38612253 energy(sigma->0) = -190.38225726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 352
total energy-change (2. order) :-0.1018469E+01 (-0.1792094E-01)
number of electron 87.0000008 magnetization 2.1736083
augmentation part 3.5724300 magnetization 1.2474762
Broyden mixing:
rms(total) = 0.50789E-01 rms(broyden)= 0.50774E-01
rms(prec ) = 0.53212E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5806
5.1028 2.0026 2.0026 1.0636 1.0094 1.0094 0.7526 0.6278 0.6541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5811.48960662
-Hartree energ DENC = -8768.73775908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.75929240
PAW double counting = 7457.13116839 -7437.02190937
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1041.45323275
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.39879408 eV
energy without entropy = -191.40459198 energy(sigma->0) = -191.40072671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.3831172E+00 (-0.2566203E-02)
number of electron 87.0000008 magnetization 1.4684847
augmentation part 3.5667847 magnetization 0.5450446
Broyden mixing:
rms(total) = 0.31692E-01 rms(broyden)= 0.31685E-01
rms(prec ) = 0.33489E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6578
5.7087 2.2609 2.2609 1.4333 1.1771 0.8437 0.8437 0.7703 0.6261 0.6532
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5811.48960662
-Hartree energ DENC = -8769.53114103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.43268038
PAW double counting = 7463.83223137 -7443.73862302
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1040.70070537
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.78191132 eV
energy without entropy = -191.78770923 energy(sigma->0) = -191.78384396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 352
total energy-change (2. order) :-0.5561616E+00 (-0.2242629E-02)
number of electron 87.0000008 magnetization 1.2280544
augmentation part 3.5639697 magnetization 0.3052769
Broyden mixing:
rms(total) = 0.17186E-01 rms(broyden)= 0.17181E-01
rms(prec ) = 0.18318E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6849
6.1955 2.5776 2.5776 1.4001 1.0919 1.0919 0.8215 0.8215 0.6209 0.6680
0.6680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5811.48960662
-Hartree energ DENC = -8769.18174523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.86414620
PAW double counting = 7463.55674129 -7443.46825422
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1041.03260729
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.33807290 eV
energy without entropy = -192.34387081 energy(sigma->0) = -192.34000554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) :-0.2208988E+00 (-0.3724471E-03)
number of electron 87.0000008 magnetization 1.0928524
augmentation part 3.5650786 magnetization 0.1697620
Broyden mixing:
rms(total) = 0.10147E-01 rms(broyden)= 0.10145E-01
rms(prec ) = 0.10992E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7044
6.4662 3.0946 2.2621 1.6280 1.2187 1.2187 0.9001 0.9001 0.8219 0.6915
0.6253 0.6253
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5811.48960662
-Hartree energ DENC = -8768.67728010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.62267257
PAW double counting = 7466.28629725 -7446.19451629
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1041.51979148
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.55897172 eV
energy without entropy = -192.56476963 energy(sigma->0) = -192.56090436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.1383200E+00 (-0.2189304E-03)
number of electron 87.0000008 magnetization 1.0294109
augmentation part 3.5665275 magnetization 0.1062375
Broyden mixing:
rms(total) = 0.57083E-02 rms(broyden)= 0.57062E-02
rms(prec ) = 0.63917E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7130
6.7054 3.5473 2.0615 2.0615 1.4377 1.0088 1.0088 0.8836 0.8836 0.7084
0.7084 0.6270 0.6270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5811.48960662
-Hartree energ DENC = -8768.14802215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.46184841
PAW double counting = 7469.49420159 -7449.39718873
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1042.03177715
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.69729170 eV
energy without entropy = -192.70308961 energy(sigma->0) = -192.69922434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.7869319E-01 (-0.6895076E-04)
number of electron 87.0000008 magnetization 1.0081954
augmentation part 3.5658249 magnetization 0.0849245
Broyden mixing:
rms(total) = 0.26376E-02 rms(broyden)= 0.26366E-02
rms(prec ) = 0.31961E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7264
6.8495 3.8201 2.2893 2.2893 1.4096 1.0829 1.0829 0.9262 0.8594 0.8594
0.7961 0.6608 0.6222 0.6222
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5811.48960662
-Hartree energ DENC = -8768.06142351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.38754799
PAW double counting = 7473.74573493 -7453.64858116
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1042.12290948
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.77598489 eV
energy without entropy = -192.78178280 energy(sigma->0) = -192.77791753
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.1846575E-01 (-0.4080829E-04)
number of electron 87.0000008 magnetization 1.0040834
augmentation part 3.5654563 magnetization 0.0808410
Broyden mixing:
rms(total) = 0.17474E-02 rms(broyden)= 0.17437E-02
rms(prec ) = 0.21765E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6712
6.8895 3.9169 2.3423 2.3423 1.4522 1.0676 1.0676 0.8810 0.8810 0.8701
0.8270 0.6701 0.6387 0.6108 0.6108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5811.48960662
-Hartree energ DENC = -8767.94545027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.36654747
PAW double counting = 7473.98835807 -7453.89070695
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1042.23684531
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.79445064 eV
energy without entropy = -192.80024855 energy(sigma->0) = -192.79638327
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 416
total energy-change (2. order) :-0.2522935E-02 ( 0.2071144E-04)
number of electron 87.0000008 magnetization 1.0009555
augmentation part 3.5654967 magnetization 0.0777675
Broyden mixing:
rms(total) = 0.11957E-02 rms(broyden)= 0.11932E-02
rms(prec ) = 0.15780E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6391
6.9176 4.0142 2.4057 2.4057 1.4821 0.9967 0.9967 1.1302 1.0736 0.8472
0.8472 0.7251 0.6688 0.6218 0.6218 0.4711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5811.48960662
-Hartree energ DENC = -8767.90132953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.36348605
PAW double counting = 7473.76608566 -7453.66864490
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1042.28021719
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.79697357 eV
energy without entropy = -192.80277148 energy(sigma->0) = -192.79890621
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.1617508E-02 ( 0.1625678E-04)
number of electron 87.0000008 magnetization 0.9998578
augmentation part 3.5655721 magnetization 0.0766983
Broyden mixing:
rms(total) = 0.92084E-03 rms(broyden)= 0.91786E-03
rms(prec ) = 0.12190E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5931
6.9292 4.0521 2.4217 2.4217 1.4885 1.2670 1.0086 1.0086 1.0806 0.8329
0.8329 0.7439 0.6644 0.6172 0.6172 0.5478 0.5478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5811.48960662
-Hartree energ DENC = -8767.84588490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.36090072
PAW double counting = 7473.31593736 -7453.21869236
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1042.33449824
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.79859108 eV
energy without entropy = -192.80438899 energy(sigma->0) = -192.80052372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) :-0.3058396E-03 ( 0.6252142E-04)
number of electron 87.0000008 magnetization 0.9990337
augmentation part 3.5655945 magnetization 0.0758736
Broyden mixing:
rms(total) = 0.70801E-03 rms(broyden)= 0.70711E-03
rms(prec ) = 0.97384E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5839
6.9449 4.1387 2.4724 2.4724 1.8021 1.4863 1.0508 1.0508 0.9814 0.8269
0.7715 0.7715 0.7211 0.7211 0.6579 0.6129 0.6129 0.4137
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5811.48960662
-Hartree energ DENC = -8767.82028814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.36008889
PAW double counting = 7473.01996837 -7452.92286225
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1042.35945013
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.79889692 eV
energy without entropy = -192.80469483 energy(sigma->0) = -192.80082956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 416
total energy-change (2. order) :-0.2314825E-03 ( 0.8055750E-04)
number of electron 87.0000008 magnetization 0.9989651
augmentation part 3.5655646 magnetization 0.0757594
Broyden mixing:
rms(total) = 0.61612E-03 rms(broyden)= 0.61225E-03
rms(prec ) = 0.79709E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5447
6.9473 4.1689 2.4862 2.4862 2.0043 1.4806 1.0571 1.0571 0.9938 0.8312
0.8312 0.8334 0.5693 0.5693 0.6720 0.6222 0.6283 0.6283 0.4826
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5811.48960662
-Hartree energ DENC = -8767.78591370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.35919452
PAW double counting = 7472.67534931 -7452.57839021
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1042.39301466
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.79912840 eV
energy without entropy = -192.80492631 energy(sigma->0) = -192.80106104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 368
total energy-change (2. order) :-0.1180832E-03 ( 0.1071077E-03)
number of electron 87.0000008 magnetization 0.9990350
augmentation part 3.5655922 magnetization 0.0758566
Broyden mixing:
rms(total) = 0.37043E-03 rms(broyden)= 0.36904E-03
rms(prec ) = 0.55757E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5288
6.9518 4.2240 2.6717 2.3212 2.3212 1.4989 1.0228 1.0228 0.9615 0.9615
0.8827 0.8827 0.6176 0.6176 0.6638 0.6638 0.6709 0.5981 0.5981 0.4224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5811.48960662
-Hartree energ DENC = -8767.76831163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.35875471
PAW double counting = 7472.58206855 -7452.48514209
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1042.41026236
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.79924649 eV
energy without entropy = -192.80504439 energy(sigma->0) = -192.80117912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) :-0.2351614E-03 ( 0.9946314E-04)
number of electron 87.0000008 magnetization 0.9992078
augmentation part 3.5655735 magnetization 0.0760403
Broyden mixing:
rms(total) = 0.64927E-03 rms(broyden)= 0.64466E-03
rms(prec ) = 0.72463E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4786
6.9520 4.2384 2.7775 2.3057 2.3057 1.4852 1.0297 1.0297 0.9981 0.9981
0.8885 0.8885 0.6934 0.6934 0.6811 0.6194 0.6194 0.5418 0.5418 0.3818
0.3818
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5811.48960662
-Hartree energ DENC = -8767.75144197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.35835293
PAW double counting = 7472.57569009 -7452.47880954
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1042.42691950
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.79948165 eV
energy without entropy = -192.80527955 energy(sigma->0) = -192.80141428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 368
total energy-change (2. order) :-0.1294599E-03 ( 0.1350579E-03)
number of electron 87.0000008 magnetization 0.9995484
augmentation part 3.5655241 magnetization 0.0763600
Broyden mixing:
rms(total) = 0.27013E-03 rms(broyden)= 0.26753E-03
rms(prec ) = 0.37540E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4759
6.9523 4.2905 2.9872 2.3300 2.3300 1.4123 1.4123 1.0772 1.0772 0.9762
0.5466 0.5466 0.8319 0.8319 0.7387 0.7387 0.7104 0.6162 0.6162 0.5743
0.4367 0.4367
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5811.48960662
-Hartree energ DENC = -8767.74458468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.35811917
PAW double counting = 7472.64731955 -7452.55045881
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1042.43365269
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.79961111 eV
energy without entropy = -192.80540901 energy(sigma->0) = -192.80154374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 368
total energy-change (2. order) :-0.2843970E-03 ( 0.1386378E-03)
number of electron 87.0000008 magnetization 0.9996276
augmentation part 3.5655255 magnetization 0.0764497
Broyden mixing:
rms(total) = 0.56343E-03 rms(broyden)= 0.56059E-03
rms(prec ) = 0.59312E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4436
6.9543 4.3294 3.1397 2.3748 2.3748 1.4950 1.4950 1.0711 1.0711 0.9707
0.8504 0.8504 0.8315 0.5512 0.5512 0.7250 0.6246 0.6246 0.5942 0.4642
0.4642 0.3973 0.3973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5811.48960662
-Hartree energ DENC = -8767.72622683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.35719065
PAW double counting = 7472.69661126 -7452.59971515
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1042.45140178
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.79989551 eV
energy without entropy = -192.80569341 energy(sigma->0) = -192.80182814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.8254013E-04 ( 0.1666906E-03)
number of electron 87.0000008 magnetization 0.9997646
augmentation part 3.5655223 magnetization 0.0765868
Broyden mixing:
rms(total) = 0.28151E-03 rms(broyden)= 0.28041E-03
rms(prec ) = 0.32124E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4488
6.9558 4.4637 3.4795 2.4433 2.4433 1.6407 1.6407 1.0207 1.0207 0.9838
0.9018 0.9018 0.8440 0.6124 0.6124 0.6589 0.6589 0.6595 0.6067 0.6067
0.4217 0.4217 0.4351 0.3384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5811.48960662
-Hartree energ DENC = -8767.71941523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.35678238
PAW double counting = 7472.63475346 -7452.53785117
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1042.45789383
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.79997805 eV
energy without entropy = -192.80577595 energy(sigma->0) = -192.80191068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.1289087E-03 ( 0.1524363E-03)
number of electron 87.0000008 magnetization 0.9997691
augmentation part 3.5655206 magnetization 0.0765776
Broyden mixing:
rms(total) = 0.59072E-03 rms(broyden)= 0.58957E-03
rms(prec ) = 0.60597E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3989
6.9564 4.4905 3.5132 2.4442 2.4442 1.6562 1.6562 1.0074 1.0074 0.9946
0.9214 0.9214 0.8395 0.5787 0.5787 0.6943 0.6943 0.6479 0.6035 0.6035
0.4266 0.4266 0.4220 0.3145 0.1279
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5811.48960662
-Hartree energ DENC = -8767.71226767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.35629637
PAW double counting = 7472.65742986 -7452.56048545
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1042.46472640
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.80010696 eV
energy without entropy = -192.80590486 energy(sigma->0) = -192.80203959
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.1178327E-04 ( 0.1930383E-03)
number of electron 87.0000008 magnetization 0.9997840
augmentation part 3.5655604 magnetization 0.0766250
Broyden mixing:
rms(total) = 0.22001E-03 rms(broyden)= 0.21857E-03
rms(prec ) = 0.24515E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3651
6.9572 4.5326 3.5587 2.4517 2.4517 1.6789 1.6789 0.9984 0.9984 0.9804
0.9455 0.9455 0.8386 0.6961 0.6961 0.5929 0.5929 0.6556 0.6130 0.5526
0.4485 0.4485 0.4756 0.1538 0.2755 0.2755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5811.48960662
-Hartree energ DENC = -8767.71199045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.35625901
PAW double counting = 7472.67538711 -7452.57843327
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1042.46498748
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.80011874 eV
energy without entropy = -192.80591664 energy(sigma->0) = -192.80205137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.1047837E+02 (-0.1047335E+02)
number of electron 87.0000008 magnetization 0.9997468
augmentation part 3.5533462 magnetization 0.0643668
Broyden mixing:
rms(total) = 0.10329E+01 rms(broyden)= 0.10325E+01
rms(prec ) = 0.10478E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3174
6.9569 4.5580 3.5921 2.4631 2.4631 1.6720 1.6720 1.0000 1.0000 0.9988
0.9360 0.9360 0.8403 0.5960 0.5960 0.6786 0.6786 0.6703 0.6136 0.5819
0.4462 0.4462 0.4672 0.0000 0.1575 0.2746 0.2746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5811.48960662
-Hartree energ DENC = -8767.71222122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.35618770
PAW double counting = 7472.71490431 -7452.61795514
entropy T*S EENTRO = 0.02495667
eigenvalues EBANDS = -1052.96221442
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -203.27849365 eV
energy without entropy = -203.30345032 energy(sigma->0) = -203.28681254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) : 0.1090386E+02 (-0.1765001E+02)
number of electron 87.0000008 magnetization 0.9987686
augmentation part 3.5506408 magnetization 0.0606750
Broyden mixing:
rms(total) = 0.72456E-01 rms(broyden)= 0.69114E-01
rms(prec ) = 0.71567E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2703
6.9567 4.5596 3.5934 2.4613 2.4613 1.6725 1.6725 1.0008 1.0008 1.0017
0.9320 0.9320 0.8449 0.5961 0.5961 0.6768 0.6768 0.6718 0.6137 0.5835
0.4460 0.4460 0.4670 0.0001 0.0001 0.2737 0.2737 0.1585
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5811.48960662
-Hartree energ DENC = -8767.71301327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.37866756
PAW double counting = 7472.80023202 -7452.70328382
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1042.06088281
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.37463399 eV
energy without entropy = -192.38043189 energy(sigma->0) = -192.37656662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 352
total energy-change (2. order) :-0.4117884E+00 (-0.3825851E+00)
number of electron 87.0000008 magnetization 1.0022084
augmentation part 3.5648262 magnetization 0.0779567
Broyden mixing:
rms(total) = 0.11769E-01 rms(broyden)= 0.91163E-02
rms(prec ) = 0.93889E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2266
6.9567 4.5596 3.5934 2.4613 2.4613 1.6725 1.6725 1.0008 1.0008 1.0017
0.9320 0.9320 0.8449 0.5962 0.5962 0.6768 0.6768 0.6718 0.6137 0.5835
0.4460 0.4460 0.4671 0.0004 0.0003 0.0002 0.1585 0.2737 0.2737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5811.48960662
-Hartree energ DENC = -8767.61325810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.35390392
PAW double counting = 7471.34224362 -7451.24370540
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1042.54925277
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.78642239 eV
energy without entropy = -192.79222029 energy(sigma->0) = -192.78835502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) :-0.1253312E-01 (-0.6865216E-02)
number of electron 87.0000008 magnetization 0.9998771
augmentation part 3.5653218 magnetization 0.0762881
Broyden mixing:
rms(total) = 0.65735E-02 rms(broyden)= 0.62448E-02
rms(prec ) = 0.63374E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1877
6.9567 4.5596 3.5937 2.4614 2.4614 1.6722 1.6722 1.0008 1.0008 1.0019
0.9320 0.9320 0.8448 0.5959 0.5959 0.6770 0.6770 0.6719 0.6137 0.5834
0.4462 0.4462 0.4672 0.0210 0.0210 0.0001 0.0174 0.1595 0.2741 0.2741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5811.48960662
-Hartree energ DENC = -8767.65945510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.35729673
PAW double counting = 7470.69521023 -7450.59683566
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1042.51881804
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.79895550 eV
energy without entropy = -192.80475341 energy(sigma->0) = -192.80088814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.1150744E-02 ( 0.1188239E-04)
number of electron 87.0000008 magnetization 0.9998371
augmentation part 3.5656732 magnetization 0.0765223
Broyden mixing:
rms(total) = 0.42648E-02 rms(broyden)= 0.42327E-02
rms(prec ) = 0.43979E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1621
6.9567 4.5603 3.5970 2.4610 2.4610 1.6720 1.6720 1.0005 1.0005 0.9997
0.9330 0.9330 0.8456 0.6003 0.6003 0.6765 0.6765 0.6702 0.6136 0.5835
0.1080 0.1080 0.4488 0.4488 0.4643 0.0001 0.0373 0.2055 0.2055 0.2431
0.2431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5811.48960662
-Hartree energ DENC = -8767.65995256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.35560288
PAW double counting = 7471.00009003 -7450.90165596
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1042.51783697
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.80010625 eV
energy without entropy = -192.80590415 energy(sigma->0) = -192.80203888
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.7660121E-04 ( 0.2371606E-03)
number of electron 87.0000008 magnetization 0.9997616
augmentation part 3.5657361 magnetization 0.0764579
Broyden mixing:
rms(total) = 0.35976E-02 rms(broyden)= 0.35956E-02
rms(prec ) = 0.37261E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1709
6.9569 4.5777 3.6310 2.4552 2.4552 1.6847 1.6847 0.5829 1.0011 1.0011
0.9851 0.9392 0.9392 0.8526 0.4995 0.4995 0.5947 0.5947 0.6875 0.6875
0.6629 0.6153 0.5779 0.0876 0.4863 0.0001 0.0369 0.4053 0.4053 0.3438
0.3438 0.1931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5811.48960662
-Hartree energ DENC = -8767.65376168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.35435225
PAW double counting = 7471.17583253 -7451.07733537
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1042.52291693
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.80018285 eV
energy without entropy = -192.80598075 energy(sigma->0) = -192.80211548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.1481843E-03 ( 0.1546467E-03)
number of electron 87.0000008 magnetization 0.9996970
augmentation part 3.5657872 magnetization 0.0764412
Broyden mixing:
rms(total) = 0.31503E-02 rms(broyden)= 0.31499E-02
rms(prec ) = 0.32688E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1476
6.9567 4.5823 3.6379 2.4586 2.4586 1.6882 1.6882 0.4525 0.4525 1.0018
1.0018 0.9792 0.9400 0.9400 0.8641 0.6036 0.6036 0.5134 0.5134 0.6885
0.6885 0.6567 0.6164 0.5728 0.0874 0.4960 0.4154 0.4154 0.0001 0.0369
0.3330 0.3330 0.1935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5811.48960662
-Hartree energ DENC = -8767.65472338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.35381247
PAW double counting = 7471.40116078 -7451.30266729
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1042.52155994
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.80033103 eV
energy without entropy = -192.80612894 energy(sigma->0) = -192.80226367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.2827167E-04 ( 0.2907597E-03)
number of electron 87.0000008 magnetization 0.9997695
augmentation part 3.5657419 magnetization 0.0764877
Broyden mixing:
rms(total) = 0.29156E-02 rms(broyden)= 0.29153E-02
rms(prec ) = 0.30235E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1591
6.9569 4.6172 3.6781 2.4507 2.4507 1.7005 1.7005 1.0140 0.7754 0.7754
1.0048 1.0048 0.9866 0.9313 0.9313 0.8624 0.0874 0.6737 0.6737 0.6518
0.6158 0.5846 0.5846 0.5039 0.5039 0.5255 0.5255 0.0001 0.0369 0.3839
0.3839 0.3194 0.3194 0.1936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5811.48960662
-Hartree energ DENC = -8767.66246134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.35400584
PAW double counting = 7471.53740950 -7451.43898334
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1042.51397631
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.80035931 eV
energy without entropy = -192.80615721 energy(sigma->0) = -192.80229194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 368
total energy-change (2. order) :-0.1063433E-03 ( 0.3673679E-03)
number of electron 87.0000008 magnetization 0.9997440
augmentation part 3.5657780 magnetization 0.0765206
Broyden mixing:
rms(total) = 0.27430E-02 rms(broyden)= 0.27428E-02
rms(prec ) = 0.28449E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1347
6.9570 4.6162 3.6752 2.4478 2.4478 1.6990 1.6990 1.0755 0.8278 0.8278
1.0055 1.0055 0.9910 0.9302 0.9302 0.8591 0.0874 0.5946 0.5946 0.6749
0.6749 0.6538 0.6158 0.5033 0.5033 0.5267 0.5267 0.0001 0.0369 0.3882
0.3882 0.3208 0.3208 0.1136 0.1936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5811.48960662
-Hartree energ DENC = -8767.66706743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.35385682
PAW double counting = 7471.75360284 -7451.65522874
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1042.50927546
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.80046565 eV
energy without entropy = -192.80626355 energy(sigma->0) = -192.80239828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.4453439E-04 ( 0.4339357E-03)
number of electron 87.0000008 magnetization 0.9997958
augmentation part 3.5657617 magnetization 0.0765782
Broyden mixing:
rms(total) = 0.25459E-02 rms(broyden)= 0.25456E-02
rms(prec ) = 0.26392E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1491
6.9574 4.6680 3.7122 2.4479 2.4479 1.3237 1.6879 1.6879 1.1583 1.1583
1.0009 1.0009 1.0278 0.9290 0.9290 0.8433 0.0874 0.6751 0.6751 0.6660
0.5120 0.5120 0.6132 0.5668 0.5398 0.5398 0.0001 0.0369 0.5021 0.4353
0.4353 0.3244 0.3244 0.1935 0.3733 0.3733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5811.48960662
-Hartree energ DENC = -8767.67287490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.35389245
PAW double counting = 7471.88787124 -7451.78954725
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1042.50349806
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.80051018 eV
energy without entropy = -192.80630809 energy(sigma->0) = -192.80244282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 368
total energy-change (2. order) :-0.8426168E-04 ( 0.4775810E-03)
number of electron 87.0000008 magnetization 0.9998302
augmentation part 3.5657017 magnetization 0.0765730
Broyden mixing:
rms(total) = 0.24099E-02 rms(broyden)= 0.24092E-02
rms(prec ) = 0.24971E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1382
6.9566 4.7356 3.7616 2.4506 2.4506 1.3915 1.6874 1.6874 1.2771 1.2771
1.0026 1.0026 1.0573 0.9197 0.9197 0.8561 0.0874 0.6959 0.6959 0.5247
0.5247 0.6674 0.6242 0.5991 0.4983 0.4983 0.5059 0.5059 0.0001 0.0369
0.4635 0.3225 0.3225 0.3677 0.3677 0.1935 0.1765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5811.48960662
-Hartree energ DENC = -8767.67537602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.35381961
PAW double counting = 7471.98065500 -7451.88238564
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1042.50095374
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.80059444 eV
energy without entropy = -192.80639235 energy(sigma->0) = -192.80252708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.1031245E+02 (-0.8351083E+01)
number of electron 87.0000013 magnetization 0.9998907
augmentation part 3.4912423 magnetization -0.0145397
Broyden mixing:
rms(total) = 0.63931E+00 rms(broyden)= 0.63724E+00
rms(prec ) = 0.69001E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1087
6.9566 4.7413 3.7615 2.4501 2.4501 1.3933 1.6880 1.6880 1.2815 1.2815
1.0601 1.0016 1.0016 0.9188 0.9188 0.8531 0.0874 0.6969 0.6969 0.5244
0.5244 0.6704 0.6230 0.6008 0.4953 0.4953 0.5068 0.5068 0.4677 0.3224
0.3224 0.3667 0.3667 0.0369 0.1934 0.1796 0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5811.48960662
-Hartree energ DENC = -8767.67506943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.35373366
PAW double counting = 7471.99344717 -7451.89518299
entropy T*S EENTRO = 0.01842329
eigenvalues EBANDS = -1052.82623960
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -203.11303945 eV
energy without entropy = -203.13146274 energy(sigma->0) = -203.11918055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 352
total energy-change (2. order) : 0.1070168E+02 (-0.1882239E+02)
number of electron 87.0000008 magnetization 1.0000047
augmentation part 3.5498866 magnetization 0.0608712
Broyden mixing:
rms(total) = 0.96603E-01 rms(broyden)= 0.88869E-01
rms(prec ) = 0.91909E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0803
6.9566 4.7397 3.7625 2.4504 2.4504 1.3934 1.6886 1.6886 1.2816 1.2816
1.0019 1.0019 1.0605 0.9208 0.9208 0.8480 0.0874 0.6948 0.6948 0.5245
0.5245 0.6718 0.6228 0.6009 0.4947 0.4947 0.5076 0.5076 0.4690 0.3224
0.3224 0.3667 0.3667 0.0369 0.1934 0.1799 0.0001 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5811.48960662
-Hartree energ DENC = -8767.67325970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.40134250
PAW double counting = 7472.01509768 -7451.91683931
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1042.16134759
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.41136007 eV
energy without entropy = -192.41715798 energy(sigma->0) = -192.41329271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 368
total energy-change (2. order) :-0.3684680E+00 (-0.3037650E+00)
number of electron 87.0000008 magnetization 1.0006327
augmentation part 3.5646016 magnetization 0.0761466
Broyden mixing:
rms(total) = 0.17916E-01 rms(broyden)= 0.11630E-01
rms(prec ) = 0.12059E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0539
6.9564 4.7431 3.7636 2.4526 2.4526 1.3939 1.6879 1.6879 1.2834 1.2834
1.0671 1.0021 1.0021 0.9208 0.9208 0.8405 0.6956 0.6956 0.6689 0.5251
0.5251 0.6236 0.6028 0.4942 0.4942 0.5088 0.5088 0.4671 0.0874 0.3662
0.3662 0.3224 0.3224 0.1934 0.1806 0.0369 0.0051 0.0051 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5811.48960662
-Hartree energ DENC = -8767.66876958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.36215198
PAW double counting = 7472.14754918 -7452.04908251
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1042.49532348
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.77982806 eV
energy without entropy = -192.78562596 energy(sigma->0) = -192.78176069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 352
total energy-change (2. order) :-0.1907195E-01 (-0.7214874E-02)
number of electron 87.0000008 magnetization 0.9997032
augmentation part 3.5653558 magnetization 0.0761283
Broyden mixing:
rms(total) = 0.63368E-02 rms(broyden)= 0.50622E-02
rms(prec ) = 0.51141E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0315
6.9565 4.7431 3.7644 2.4540 2.4540 1.3992 1.6857 1.6857 1.2935 1.2935
1.0689 1.0023 1.0023 0.9196 0.9196 0.8401 0.6952 0.6952 0.6722 0.5254
0.5254 0.6222 0.6021 0.4960 0.4960 0.5078 0.5078 0.4668 0.0874 0.3224
0.3224 0.3658 0.3658 0.0539 0.0539 0.0369 0.0197 0.1935 0.1738 0.0001
0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5811.48960662
-Hartree energ DENC = -8767.66659418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.35516579
PAW double counting = 7471.97611148 -7451.87833700
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1042.50889244
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.79890001 eV
energy without entropy = -192.80469791 energy(sigma->0) = -192.80083264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.2045192E-02 ( 0.7141376E-03)
number of electron 87.0000008 magnetization 0.9998319
augmentation part 3.5657739 magnetization 0.0766252
Broyden mixing:
rms(total) = 0.34341E-02 rms(broyden)= 0.32827E-02
rms(prec ) = 0.33808E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0104
6.9565 4.7433 3.7645 2.4544 2.4544 1.3972 1.6856 1.6856 1.2919 1.2919
1.0702 1.0026 1.0026 0.9192 0.9192 0.8391 0.6949 0.6949 0.6726 0.5255
0.5255 0.6220 0.6014 0.4953 0.4953 0.5093 0.5093 0.1038 0.0874 0.4652
0.3224 0.3224 0.3653 0.3653 0.0820 0.0820 0.0232 0.0369 0.1639 0.1935
0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5811.48960662
-Hartree energ DENC = -8767.67740832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.35368076
PAW double counting = 7471.76926135 -7451.67138574
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1042.49873959
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.80094520 eV
energy without entropy = -192.80674310 energy(sigma->0) = -192.80287783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 344
total energy-change (2. order) :-0.1346555E-03 ( 0.1063620E-02)
number of electron 87.0000008 magnetization 0.9999036
augmentation part 3.5657348 magnetization 0.0766516
Broyden mixing:
rms(total) = 0.29692E-02 rms(broyden)= 0.29598E-02
rms(prec ) = 0.30557E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0391
6.9566 4.7648 3.7778 2.4464 2.4464 1.5136 1.7350 1.6469 1.5360 1.5360
0.9830 0.9830 0.9887 0.9401 0.9401 0.8788 0.6581 0.6581 0.7379 0.7379
0.6402 0.6402 0.6118 0.5440 0.5440 0.5194 0.5194 0.4824 0.4824 0.0874
0.4353 0.4353 0.3228 0.3228 0.3194 0.3194 0.2561 0.1935 0.0794 0.0369
0.0238 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5811.48960662
-Hartree energ DENC = -8767.67650653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.35323358
PAW double counting = 7471.72851405 -7451.63056177
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1042.49940553
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.80107985 eV
energy without entropy = -192.80687776 energy(sigma->0) = -192.80301249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.2882344E-03 ( 0.8876942E-03)
number of electron 87.0000008 magnetization 0.9998958
augmentation part 3.5657472 magnetization 0.0766310
Broyden mixing:
rms(total) = 0.29552E-02 rms(broyden)= 0.29537E-02
rms(prec ) = 0.30522E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0162
6.9566 4.7652 3.7779 2.4463 2.4463 1.5148 1.7369 1.6453 1.5390 1.5390
0.9830 0.9830 0.9894 0.9407 0.9407 0.8778 0.6640 0.6640 0.7378 0.7378
0.6404 0.6404 0.6122 0.5431 0.5431 0.5204 0.5204 0.4806 0.4806 0.4352
0.4352 0.0874 0.3227 0.3227 0.3182 0.3182 0.2565 0.1935 0.0794 0.0369
0.0238 0.0160 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5811.48960662
-Hartree energ DENC = -8767.67433390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.35314979
PAW double counting = 7471.80345566 -7451.70540164
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1042.50188434
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.80136809 eV
energy without entropy = -192.80716599 energy(sigma->0) = -192.80330072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 328
total energy-change (2. order) : 0.5082996E-05 ( 0.1173537E-02)
number of electron 87.0000008 magnetization 0.9998948
augmentation part 3.5657712 magnetization 0.0766398
Broyden mixing:
rms(total) = 0.27840E-02 rms(broyden)= 0.27834E-02
rms(prec ) = 0.28789E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0001
6.9141 4.6686 3.7596 2.5237 1.9495 1.9495 1.3986 1.7499 1.3040 0.8300
0.8300 0.9660 0.9660 0.9127 0.1142 0.5478 0.5478 0.6949 0.6949 0.6250
0.6250 0.6680 0.6269 0.4571 0.4106 0.4106 0.3973 0.3973 0.3111 0.3111
0.3617 0.3617 0.2443 0.2153 0.1211 0.0832 0.0277 0.0277 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5811.48960662
-Hartree energ DENC = -8767.67272480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.35311276
PAW double counting = 7471.78256603 -7451.68447939
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1042.50348395
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.80136301 eV
energy without entropy = -192.80716091 energy(sigma->0) = -192.80329564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.3379845E+01 (-0.3378388E+01)
number of electron 87.0000004 magnetization 0.9997500
augmentation part 3.4737696 magnetization -0.0155275
Broyden mixing:
rms(total) = 0.15112E+01 rms(broyden)= 0.15099E+01
rms(prec ) = 0.15247E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9768
6.9141 4.6684 3.7594 2.5219 1.9490 1.9490 1.4378 1.7513 1.3039 0.8369
0.8369 0.9656 0.9656 0.9120 0.1079 0.5478 0.5478 0.6986 0.6986 0.6235
0.6235 0.6665 0.6273 0.3971 0.3971 0.4571 0.4108 0.4108 0.3618 0.3618
0.3100 0.3100 0.2444 0.2152 0.1199 0.0819 0.0284 0.0284 0.0000 0.0001
0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5811.48960662
-Hartree energ DENC = -8767.67187993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.35307363
PAW double counting = 7471.81756700 -7451.71942315
entropy T*S EENTRO = 0.00579791
eigenvalues EBANDS = -1045.88419237
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -196.18120848 eV
energy without entropy = -196.18700638 energy(sigma->0) = -196.18314111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.2620834E+03 (-0.2761248E+03)
number of electron 87.0000045 magnetization 1.0000437
augmentation part 3.3672064 magnetization -0.1354713
Broyden mixing:
rms(total) = 0.36275E+01 rms(broyden)= 0.36268E+01
rms(prec ) = 0.36416E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9540
6.9140 4.6698 3.7545 2.5179 1.9604 1.9604 1.4189 1.7621 1.3070 0.8347
0.8347 0.9699 0.9699 0.9120 0.1124 0.5481 0.5481 0.6975 0.6975 0.6232
0.6232 0.6571 0.6273 0.4014 0.4014 0.4604 0.4154 0.4154 0.3612 0.3612
0.3101 0.3101 0.2449 0.2066 0.1201 0.0826 0.0281 0.0281 0.0001 0.0001
0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5811.48960662
-Hartree energ DENC = -8767.66622646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.40508843
PAW double counting = 7471.86282823 -7451.76456633
entropy T*S EENTRO = 0.01263169
eigenvalues EBANDS = -1308.03225812
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -458.26465412 eV
energy without entropy = -458.27728581 energy(sigma->0) = -458.26886468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.3861869E+05 (-0.3893396E+05)
number of electron 86.9990777 magnetization 1.0014125
augmentation part 2.7915355 magnetization -5.3990387
Broyden mixing:
rms(total) = 0.37013E+02 rms(broyden)= 0.37011E+02
rms(prec ) = 0.37047E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9331
6.9147 4.6725 3.7608 2.5278 1.9676 1.9676 1.4323 1.7588 1.3037 0.8386
0.8386 0.9688 0.9688 0.9132 0.1080 0.5494 0.5494 0.6951 0.6951 0.6244
0.6244 0.6653 0.6283 0.3990 0.3990 0.4596 0.4158 0.4158 0.3644 0.3644
0.3104 0.3104 0.2453 0.2071 0.1191 0.0827 0.0283 0.0283 0.0001 0.0001
0.0000 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5811.48960662
-Hartree energ DENC = -8767.65344784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.42551172
PAW double counting = 7472.18751546 -7452.08899821
entropy T*S EENTRO = -0.03314927
eigenvalues EBANDS = -39926.71455276
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39076.95927247 eV
energy without entropy = -39076.92612319 energy(sigma->0) = -39076.94822271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) : 0.3885199E+05 (-0.5643010E+03)
number of electron 86.9989727 magnetization 1.0596210
augmentation part 3.2250468 magnetization -1.0484511
Broyden mixing:
rms(total) = 0.25350E+01 rms(broyden)= 0.25245E+01
rms(prec ) = 0.25911E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9121
6.9145 4.6715 3.7603 2.5295 1.9694 1.9694 1.4341 1.7516 1.3023 0.8385
0.8385 0.9683 0.9683 0.9245 0.5506 0.5506 0.6988 0.6988 0.6213 0.6213
0.6639 0.6271 0.1066 0.4022 0.4022 0.4607 0.4147 0.4147 0.3619 0.3619
0.3124 0.3124 0.2451 0.2070 0.1184 0.0838 0.0282 0.0282 0.0001 0.0002
0.0002 0.0001 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5811.48960662
-Hartree energ DENC = -8767.66791396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.12100667
PAW double counting = 7473.77880314 -7453.67976664
entropy T*S EENTRO = -0.04449907
eigenvalues EBANDS = -1075.39936964
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -224.97389107 eV
energy without entropy = -224.92939201 energy(sigma->0) = -224.95905805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 424
total energy-change (2. order) :-0.4521834E+04 (-0.4532286E+04)
number of electron 87.0158266 magnetization 1.1677957
augmentation part 3.1630688 magnetization -3.6820021
Broyden mixing:
rms(total) = 0.22383E+02 rms(broyden)= 0.22382E+02
rms(prec ) = 0.22410E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7592
5.2871 4.1031 2.1198 2.1198 2.2212 1.7526 1.1340 0.8615 0.8615 0.9373
0.9373 0.7365 0.6881 0.5555 0.5555 0.1281 0.5610 0.5610 0.4272 0.4272
0.4655 0.4435 0.4435 0.3628 0.3628 0.2810 0.2810 0.2364 0.2364 0.1402
0.0836 0.0265 0.0265 0.0008 0.0006 0.0006 0.0006 0.0001 0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5811.48960662
-Hartree energ DENC = -8754.45994474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.29910161
PAW double counting = 7458.07947587 -7437.89303469
entropy T*S EENTRO = -0.06012337
eigenvalues EBANDS = -5609.69165701
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4746.80833390 eV
energy without entropy = -4746.74821053 energy(sigma->0) = -4746.78829278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.2127836E+04 (-0.6344798E+04)
number of electron 88.3645048 magnetization 1.1595389
augmentation part 3.0613849 magnetization -12.5085028
Broyden mixing:
rms(total) = 0.14903E+02 rms(broyden)= 0.14894E+02
rms(prec ) = 0.15037E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7420
5.2956 4.1305 2.1159 2.1159 2.2487 1.7410 1.1436 0.8626 0.8626 0.9259
0.9259 0.7595 0.6880 0.5559 0.5559 0.5591 0.5591 0.1215 0.4265 0.4265
0.4470 0.4470 0.4673 0.3600 0.3600 0.2827 0.2827 0.2374 0.2374 0.1408
0.0803 0.0268 0.0268 0.0017 0.0018 0.0018 0.0012 0.0002 0.0001 0.0001
0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5811.48960662
-Hartree energ DENC = -8754.52858387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.60090358
PAW double counting = 7451.56216753 -7431.38357202
entropy T*S EENTRO = -0.03174621
eigenvalues EBANDS = -7737.78154568
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -6874.64452824 eV
energy without entropy = -6874.61278203 energy(sigma->0) = -6874.63394617
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.2434287E+05 (-0.3033464E+05)
number of electron 90.1685859 magnetization 1.1606816
augmentation part 2.3025210 magnetization -23.7812605
Broyden mixing:
rms(total) = 0.20840E+02 rms(broyden)= 0.20839E+02
rms(prec ) = 0.20985E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7252
5.2957 4.1329 2.1204 2.1204 2.2565 1.7405 1.1649 0.8608 0.8608 0.9256
0.9256 0.7624 0.6877 0.5556 0.5556 0.5588 0.5588 0.1196 0.4271 0.4271
0.4469 0.4469 0.4655 0.3602 0.3602 0.2824 0.2824 0.2377 0.2377 0.1404
0.0810 0.0268 0.0268 0.0017 0.0017 0.0017 0.0014 0.0014 0.0001 0.0002
0.0002 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5811.48960662
-Hartree energ DENC = -8755.58359503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.06544391
PAW double counting = 7436.63825654 -7416.46043720
entropy T*S EENTRO = 0.01560252
eigenvalues EBANDS = -32081.10358033
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -31217.51046115 eV
energy without entropy = -31217.52606367 energy(sigma->0) = -31217.51566199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.3042529E+04 (-0.2896144E+05)
number of electron 90.1635974 magnetization 1.1549824
augmentation part 2.5489753 magnetization -18.4941837
Broyden mixing:
rms(total) = 0.18677E+02 rms(broyden)= 0.18677E+02
rms(prec ) = 0.18787E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7112
5.3006 4.1423 2.2971 2.1041 2.1041 1.7414 1.2709 0.8658 0.8658 0.9241
0.9241 0.7654 0.6876 0.5540 0.5540 0.5555 0.5555 0.4276 0.4276 0.4647
0.4464 0.4464 0.3630 0.3630 0.2821 0.2821 0.1008 0.2375 0.2375 0.1413
0.0819 0.0271 0.0271 0.0025 0.0025 0.0027 0.0027 0.0017 0.0011 0.0001
0.0001 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5811.48960662
-Hartree energ DENC = -8755.50961867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.42753811
PAW double counting = 7436.45597580 -7416.27474081
entropy T*S EENTRO = 0.01382790
eigenvalues EBANDS = -35125.07005020
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -34260.03921945 eV
energy without entropy = -34260.05304735 energy(sigma->0) = -34260.04382875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 424
total energy-change (2. order) : 0.9373262E+04 (-0.1642181E+05)
number of electron 91.0938612 magnetization 1.1650314
augmentation part 2.6996378 magnetization -20.6386467
Broyden mixing:
rms(total) = 0.15192E+02 rms(broyden)= 0.15191E+02
rms(prec ) = 0.15312E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6955
5.3006 4.1423 2.1090 2.1090 2.2956 1.7405 1.2858 0.8664 0.8664 0.9222
0.9222 0.7711 0.6879 0.5537 0.5537 0.5562 0.5562 0.4281 0.4281 0.4641
0.4444 0.4444 0.3635 0.3635 0.2795 0.2795 0.0961 0.2388 0.2388 0.1405
0.0853 0.0269 0.0269 0.0029 0.0029 0.0023 0.0023 0.0016 0.0016 0.0013
0.0001 0.0001 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5811.48960662
-Hartree energ DENC = -8755.46408649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.01520795
PAW double counting = 7436.20359806 -7416.02076591
entropy T*S EENTRO = 0.00941707
eigenvalues EBANDS = -25751.43828446
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24886.77706535 eV
energy without entropy = -24886.78648242 energy(sigma->0) = -24886.78020437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.2030831E+06 (-0.2152534E+06)
number of electron 90.2813360 magnetization 0.8832703
augmentation part 2.2712320 magnetization -25.7646723
Broyden mixing:
rms(total) = 0.18580E+02 rms(broyden)= 0.18580E+02
rms(prec ) = 0.18739E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5027
4.0467 1.9481 1.9481 1.6110 1.0429 1.0429 0.9711 0.5125 0.5125 0.5574
0.5574 0.5704 0.4344 0.4344 0.4816 0.4816 0.4467 0.4467 0.3795 0.3795
0.2871 0.2871 0.2217 0.2217 0.1439 0.0866 0.0147 0.0147 0.0060 0.0060
0.0034 0.0034 0.0030 0.0025 0.0014 0.0002 0.0002 0.0000 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5811.48960662
-Hartree energ DENC = -8754.92753283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.68619583
PAW double counting = 7433.69028866 -7413.50275028
entropy T*S EENTRO = -0.00729474
eigenvalues EBANDS = -228835.76174862
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -227969.90499354 eV
energy without entropy = -227969.89769881 energy(sigma->0) = -227969.90256196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 61) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.1057651E+06 (-0.2060850E+06)
number of electron 88.8625576 magnetization 0.8663844
augmentation part 1.7560224 magnetization -28.8226507
Broyden mixing:
rms(total) = 0.23508E+02 rms(broyden)= 0.23508E+02
rms(prec ) = 0.23690E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4917
4.0471 1.9488 1.9488 1.6091 1.0516 1.0516 0.9719 0.5268 0.5268 0.5576
0.5576 0.5682 0.4360 0.4360 0.4870 0.4870 0.4444 0.4444 0.3792 0.3792
0.2888 0.2888 0.2191 0.2191 0.1401 0.0869 0.0140 0.0140 0.0068 0.0068
0.0040 0.0040 0.0040 0.0025 0.0015 0.0015 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 = 5811.48960662
-Hartree energ DENC = -8758.66607330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.22296287
PAW double counting = 7447.64832238 -7427.48744935
entropy T*S EENTRO = 0.01161538
eigenvalues EBANDS = -334596.63307284
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -333734.98584643 eV
energy without entropy = -333734.99746181 energy(sigma->0) = -333734.98971822
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 62) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.1013587E+07 (-0.1306410E+07)
number of electron 89.6248484 magnetization 0.8874936
augmentation part 1.8074198 magnetization -35.0740256
Broyden mixing:
rms(total) = 0.28356E+02 rms(broyden)= 0.28356E+02
rms(prec ) = 0.28549E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4772
4.0490 1.8875 1.8875 1.5999 1.0786 1.0786 0.9732 0.5037 0.5037 0.5557
0.5557 0.5683 0.4391 0.4391 0.4870 0.4870 0.4443 0.4443 0.3789 0.3789
0.2860 0.2860 0.2135 0.2135 0.1449 0.0861 0.0139 0.0139 0.0091 0.0091
0.0043 0.0040 0.0040 0.0039 0.0039 0.0025 0.0016 0.0003 0.0003 0.0000
0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5811.48960662
-Hartree energ DENC = -8758.22818444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.20086219
PAW double counting = 7425.50380504 -7405.35333060
entropy T*S EENTRO = 0.00654937
eigenvalues EBANDS = -1348182.72334997
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1347321.67579998 eV
energy without entropy = -1347321.68234935 energy(sigma->0) = -1347321.67798310
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 63) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) : 0.2960186E+06 (-0.9700661E+06)
number of electron 88.0293656 magnetization 0.8865240
augmentation part 1.6236804 magnetization -33.6080965
Broyden mixing:
rms(total) = 0.33831E+02 rms(broyden)= 0.33831E+02
rms(prec ) = 0.34009E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4681
4.0504 1.9387 1.9387 1.5959 1.0514 1.0514 0.9741 0.5207 0.5207 0.5557
0.5557 0.5670 0.4403 0.4403 0.4847 0.4847 0.4462 0.4462 0.3760 0.3760
0.2865 0.2865 0.2187 0.2187 0.1428 0.0891 0.0122 0.0122 0.0100 0.0100
0.0049 0.0044 0.0044 0.0038 0.0038 0.0024 0.0024 0.0007 0.0007 0.0009
0.0001 0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5811.48960662
-Hartree energ DENC = -8758.03040935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.86495119
PAW double counting = 7416.76078429 -7396.60737792
entropy T*S EENTRO = -0.01073596
eigenvalues EBANDS = -1052165.01259628
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1051303.11753559 eV
energy without entropy = -1051303.10679963 energy(sigma->0) = -1051303.11395693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 64) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.1363155E+07 (-0.1275435E+07)
number of electron 87.5328415 magnetization 0.8870741
augmentation part 0.6034933 magnetization -58.6961461
Broyden mixing:
rms(total) = 0.66683E+02 rms(broyden)= 0.66682E+02
rms(prec ) = 0.66865E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4581
4.0536 1.9390 1.9390 1.5962 1.0529 1.0529 0.9743 0.5325 0.5325 0.5539
0.5539 0.5712 0.4398 0.4398 0.4821 0.4821 0.4459 0.4459 0.3764 0.3764
0.2864 0.2864 0.2177 0.2177 0.1439 0.0895 0.0119 0.0119 0.0099 0.0099
0.0049 0.0049 0.0049 0.0049 0.0050 0.0023 0.0012 0.0012 0.0010 0.0002
0.0004 0.0000 0.0002 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5811.48960662
-Hartree energ DENC = -8758.08769163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.83119565
PAW double counting = 7417.67969900 -7397.52709464
entropy T*S EENTRO = 0.02010918
eigenvalues EBANDS = -2415319.43960815
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2414458.60554216 eV
energy without entropy = -2414458.62565134 energy(sigma->0) = -2414458.61224522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 65) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.4058637E+06 (-0.2784959E+07)
number of electron 87.3672045 magnetization 0.9442972
augmentation part 1.7057007 magnetization -21.8480706
Broyden mixing:
rms(total) = 0.70661E+02 rms(broyden)= 0.70660E+02
rms(prec ) = 0.70754E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3248
1.7508 1.7508 1.4190 0.9064 1.0086 1.0086 0.2739 0.6085 0.5217 0.5217
0.4715 0.4047 0.4047 0.3422 0.3422 0.2855 0.2855 0.2573 0.1194 0.1194
0.1152 0.0161 0.0091 0.0091 0.0072 0.0046 0.0046 0.0047 0.0047 0.0039
0.0039 0.0031 0.0008 0.0007 0.0007 0.0005 0.0002 0.0001 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5811.48960662
-Hartree energ DENC = -8758.18680616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.03067826
PAW double counting = 7418.31110467 -7398.15809785
entropy T*S EENTRO = 0.02634649
eigenvalues EBANDS = -2821183.26046250
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2820322.31938866 eV
energy without entropy = -2820322.34573515 energy(sigma->0) = -2820322.32817082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 66) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.5925208E+07 (-0.2614203E+07)
number of electron 87.9182165 magnetization 0.9460820
augmentation part 1.3143036 magnetization -22.7369596
Broyden mixing:
rms(total) = 0.64538E+02 rms(broyden)= 0.64538E+02
rms(prec ) = 0.64642E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3198
1.7407 1.7407 1.4203 1.0598 1.0185 1.0185 0.6149 0.5199 0.5199 0.2233
0.4661 0.4045 0.4045 0.3445 0.3445 0.2854 0.2854 0.2570 0.1258 0.1258
0.1111 0.0160 0.0091 0.0091 0.0070 0.0070 0.0050 0.0050 0.0046 0.0046
0.0038 0.0030 0.0018 0.0019 0.0007 0.0005 0.0001 0.0001 0.0001 0.0001
0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5811.48960662
-Hartree energ DENC = -8760.47912400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.60195962
PAW double counting = 7439.18612252 -7419.02892678
entropy T*S EENTRO = 0.03391195
eigenvalues EBANDS = -8746388.28707788
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -8745530.05528612 eV
energy without entropy = -8745530.08919808 energy(sigma->0) = -8745530.06659011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 67) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) : 0.2768676E+07 (-0.2708156E+06)
number of electron 87.1942932 magnetization 0.9413520
augmentation part 1.7155498 magnetization -12.5619120
Broyden mixing:
rms(total) = 0.35826E+02 rms(broyden)= 0.35826E+02
rms(prec ) = 0.35943E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3140
1.7222 1.7222 1.1919 1.4300 1.0170 1.0170 0.6169 0.5201 0.5201 0.1773
0.4655 0.4074 0.4074 0.3453 0.3453 0.2858 0.2858 0.2557 0.1243 0.1243
0.1155 0.0132 0.0132 0.0105 0.0105 0.0048 0.0048 0.0050 0.0050 0.0045
0.0045 0.0043 0.0038 0.0025 0.0007 0.0008 0.0008 0.0002 0.0002 0.0001
0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5811.48960662
-Hartree energ DENC = -8760.26720441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.69508260
PAW double counting = 7438.12361819 -7417.96930935
entropy T*S EENTRO = -0.02065066
eigenvalues EBANDS = -5977712.17848341
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5976853.69909860 eV
energy without entropy = -5976853.67844795 energy(sigma->0) = -5976853.69221505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 68) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.1377086E+07 (-0.1068956E+07)
number of electron 86.9185002 magnetization 0.9435981
augmentation part 0.8916172 magnetization -35.5525100
Broyden mixing:
rms(total) = 0.46143E+02 rms(broyden)= 0.46142E+02
rms(prec ) = 0.46366E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3068
1.7148 1.7148 1.1800 1.4333 1.0181 1.0181 0.6227 0.5177 0.5177 0.4632
0.4140 0.4140 0.1889 0.3425 0.3425 0.2872 0.2872 0.2566 0.1218 0.1218
0.1159 0.0138 0.0138 0.0112 0.0112 0.0049 0.0048 0.0048 0.0049 0.0049
0.0044 0.0044 0.0037 0.0032 0.0032 0.0025 0.0007 0.0005 0.0002 0.0002
0.0001 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5811.48960662
-Hartree energ DENC = -8758.98495839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.02600842
PAW double counting = 7429.74901315 -7409.58366877
entropy T*S EENTRO = 0.00393417
eigenvalues EBANDS = -7354798.67427063
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7353939.54609362 eV
energy without entropy = -7353939.55002779 energy(sigma->0) = -7353939.54740501
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 69) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) : 0.5571369E+07 (-0.8603766E+06)
number of electron 87.2440013 magnetization 0.9490897
augmentation part 0.8821896 magnetization -22.5205290
Broyden mixing:
rms(total) = 0.41249E+02 rms(broyden)= 0.41249E+02
rms(prec ) = 0.41407E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3007
1.7100 1.7100 1.1849 1.4536 1.0227 1.0227 0.6275 0.5169 0.5169 0.4597
0.4142 0.4142 0.1908 0.3447 0.3447 0.2913 0.2913 0.2549 0.1215 0.1215
0.1142 0.0140 0.0140 0.0117 0.0117 0.0054 0.0054 0.0051 0.0049 0.0049
0.0047 0.0047 0.0037 0.0028 0.0028 0.0026 0.0009 0.0009 0.0007 0.0002
0.0002 0.0001 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5811.48960662
-Hartree energ DENC = -8758.48022065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.99133523
PAW double counting = 7425.29600584 -7405.12710932
entropy T*S EENTRO = 0.03087728
eigenvalues EBANDS = -1783429.71719563
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1782570.08845882 eV
energy without entropy = -1782570.11933610 energy(sigma->0) = -1782570.09875125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 70) ---------------------------------------
eigenvalue-minimisations : 416
total energy-change (2. order) :-0.2183263E+08 (-0.2305647E+07)
number of electron 87.6101594 magnetization 0.9446823
augmentation part 1.1288036 magnetization -20.1944627
Broyden mixing:
rms(total) = 0.50165E+02 rms(broyden)= 0.50164E+02
rms(prec ) = 0.50276E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2261
1.2202 1.3556 1.3556 0.9207 0.9207 0.4912 0.4912 0.4244 0.4244 0.3166
0.3166 0.1680 0.2082 0.1185 0.1185 0.0838 0.0129 0.0129 0.0121 0.0082
0.0070 0.0060 0.0060 0.0057 0.0057 0.0051 0.0051 0.0041 0.0041 0.0027
0.0039 0.0027 0.0027 0.0007 0.0002 0.0002 0.0002 0.0001 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5811.48960662
-Hartree energ DENC = -8757.07110170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.20614252
PAW double counting = 7418.61558923 -7398.42991541
entropy T*S EENTRO = -0.01756541
eigenvalues EBANDS = -23616057.73329137
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -23615196.51229371 eV
energy without entropy =-23615196.49472830 energy(sigma->0) =-23615196.50643858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 71) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) : 0.8746994E+07 (-0.1065502E+07)
number of electron 86.8198307 magnetization 0.9422965
augmentation part 0.6715826 magnetization -28.0528424
Broyden mixing:
rms(total) = 0.50763E+02 rms(broyden)= 0.50763E+02
rms(prec ) = 0.50934E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2236
1.2711 1.3371 1.3371 0.9547 0.9547 0.4392 0.4392 0.4938 0.4938 0.3136
0.3136 0.1567 0.2038 0.1206 0.1206 0.0927 0.0130 0.0130 0.0121 0.0121
0.0091 0.0091 0.0074 0.0074 0.0054 0.0054 0.0045 0.0045 0.0041 0.0041
0.0025 0.0036 0.0028 0.0024 0.0007 0.0002 0.0002 0.0002 0.0001 0.0001
0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5811.48960662
-Hartree energ DENC = -8757.47765860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.14374865
PAW double counting = 7434.71486429 -7414.53681729
entropy T*S EENTRO = -0.00138733
eigenvalues EBANDS = -14869063.48771501
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -14868202.72711685 eV
energy without entropy =-14868202.72572951 energy(sigma->0) =-14868202.72665440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 72) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) : 0.6817270E+07 (-0.3462475E+07)
number of electron 86.6014541 magnetization 0.9467988
augmentation part 0.3698192 magnetization -46.9076916
Broyden mixing:
rms(total) = 0.78898E+02 rms(broyden)= 0.78898E+02
rms(prec ) = 0.79058E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2184
1.2789 1.3274 1.3274 0.9650 0.9650 0.4406 0.4406 0.4949 0.4949 0.3125
0.3125 0.1534 0.2059 0.1183 0.1183 0.0915 0.0125 0.0125 0.0128 0.0128
0.0087 0.0087 0.0072 0.0072 0.0057 0.0057 0.0049 0.0049 0.0036 0.0037
0.0037 0.0032 0.0032 0.0025 0.0012 0.0006 0.0002 0.0002 0.0002 0.0001
0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5811.48960662
-Hartree energ DENC = -8756.25402070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.84969670
PAW double counting = 7422.84304731 -7402.65050055
entropy T*S EENTRO = -0.01908519
eigenvalues EBANDS = -8051793.99515277
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -8050932.30816676 eV
energy without entropy = -8050932.28908157 energy(sigma->0) = -8050932.30180503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 73) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) : 0.3636190E+07 (-0.1548505E+07)
number of electron 87.3974763 magnetization 0.9440827
augmentation part 1.1253702 magnetization -19.5358177
Broyden mixing:
rms(total) = 0.77204E+02 rms(broyden)= 0.77203E+02
rms(prec ) = 0.77292E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2135
1.2711 1.3334 1.3334 0.9641 0.9641 0.4404 0.4404 0.4946 0.4946 0.3100
0.3100 0.1660 0.2052 0.1157 0.1157 0.0945 0.0143 0.0143 0.0122 0.0122
0.0069 0.0069 0.0063 0.0063 0.0070 0.0057 0.0057 0.0049 0.0049 0.0043
0.0037 0.0037 0.0031 0.0028 0.0025 0.0007 0.0005 0.0002 0.0002 0.0003
0.0001 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5811.48960662
-Hartree energ DENC = -8756.24364052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.99441379
PAW double counting = 7423.90000702 -7403.70693274
entropy T*S EENTRO = -0.04073143
eigenvalues EBANDS = -4415604.14957113
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4414742.32860657 eV
energy without entropy = -4414742.28787514 energy(sigma->0) = -4414742.31502943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 74) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.2193971E+07 (-0.5560097E+07)
number of electron 87.5024421 magnetization 0.9464652
augmentation part 0.8124179 magnetization -29.5095960
Broyden mixing:
rms(total) = 0.81610E+02 rms(broyden)= 0.81610E+02
rms(prec ) = 0.81715E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2089
1.2531 1.3334 1.3334 0.9696 0.9696 0.4957 0.4957 0.4388 0.4388 0.1792
0.3114 0.3114 0.2056 0.1138 0.1138 0.0951 0.0175 0.0143 0.0143 0.0074
0.0065 0.0065 0.0065 0.0065 0.0057 0.0057 0.0055 0.0055 0.0045 0.0045
0.0041 0.0041 0.0033 0.0027 0.0025 0.0010 0.0006 0.0007 0.0002 0.0002
0.0003 0.0001 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5811.48960662
-Hartree energ DENC = -8756.44291489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.26358531
PAW double counting = 7424.12330278 -7403.93068302
entropy T*S EENTRO = -0.04393680
eigenvalues EBANDS = -6609575.58426917
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -6608713.69706736 eV
energy without entropy = -6608713.65313057 energy(sigma->0) = -6608713.68242176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 75) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) : 0.1090908E+07 (-0.2056919E+07)
number of electron 86.4023238 magnetization 0.9430212
augmentation part 0.9737873 magnetization -21.6767012
Broyden mixing:
rms(total) = 0.62673E+02 rms(broyden)= 0.62673E+02
rms(prec ) = 0.62794E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1729
1.0084 1.0084 1.0703 0.6823 0.6288 0.6288 0.3985 0.3985 0.3107 0.3107
0.2043 0.0524 0.0524 0.0661 0.0098 0.0098 0.0069 0.0069 0.0070 0.0070
0.0060 0.0060 0.0054 0.0054 0.0036 0.0036 0.0029 0.0034 0.0034 0.0014
0.0021 0.0016 0.0016 0.0012 0.0007 0.0001 0.0001 0.0002 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5811.48960662
-Hartree energ DENC = -8755.96238107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.29350587
PAW double counting = 7420.13808348 -7399.94446863
entropy T*S EENTRO = 0.02110147
eigenvalues EBANDS = -5518668.27758692
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5517805.81389737 eV
energy without entropy = -5517805.83499884 energy(sigma->0) = -5517805.82093119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 76) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.3308755E+07 (-0.8644221E+06)
number of electron 87.6690841 magnetization 0.9515876
augmentation part 0.9769862 magnetization -32.3833447
Broyden mixing:
rms(total) = 0.93402E+02 rms(broyden)= 0.93402E+02
rms(prec ) = 0.93499E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1690
1.0093 1.0093 1.0723 0.6786 0.6323 0.6323 0.3969 0.3969 0.3126 0.3126
0.2040 0.0531 0.0531 0.0671 0.0097 0.0097 0.0073 0.0073 0.0069 0.0069
0.0061 0.0061 0.0053 0.0053 0.0038 0.0038 0.0028 0.0030 0.0030 0.0025
0.0025 0.0022 0.0013 0.0007 0.0008 0.0008 0.0002 0.0001 0.0001 0.0001
0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5811.48960662
-Hartree energ DENC = -8757.29488242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.71561457
PAW double counting = 7462.67592233 -7442.50293530
entropy T*S EENTRO = 0.01156825
eigenvalues EBANDS = -8827421.53809977
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -8826561.01496391 eV
energy without entropy = -8826561.02653217 energy(sigma->0) = -8826561.01882000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 77) ---------------------------------------
eigenvalue-minimisations : 424
total energy-change (2. order) : 0.6832429E+07 (-0.1078763E+07)
number of electron 86.6660826 magnetization 0.9408337
augmentation part 1.4137535 magnetization -12.4433751
Broyden mixing:
rms(total) = 0.62385E+02 rms(broyden)= 0.62385E+02
rms(prec ) = 0.62474E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1652
1.0110 1.0110 1.0736 0.6772 0.6326 0.6326 0.3984 0.3984 0.3136 0.3136
0.2020 0.0678 0.0535 0.0535 0.0095 0.0095 0.0081 0.0081 0.0071 0.0071
0.0061 0.0061 0.0042 0.0042 0.0038 0.0038 0.0028 0.0035 0.0035 0.0030
0.0030 0.0022 0.0022 0.0014 0.0007 0.0007 0.0003 0.0003 0.0000 0.0003
0.0002 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5811.48960662
-Hartree energ DENC = -8756.68909389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.28023964
PAW double counting = 7462.90039459 -7442.71549337
entropy T*S EENTRO = -0.04186155
eigenvalues EBANDS = -1994993.87148048
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1994132.21944662 eV
energy without entropy = -1994132.17758507 energy(sigma->0) = -1994132.20549277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 78) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) : 0.6439034E+06 (-0.6513973E+06)
number of electron 87.3407325 magnetization 0.9266589
augmentation part 0.7281382 magnetization -39.9164034
Broyden mixing:
rms(total) = 0.10188E+03 rms(broyden)= 0.10188E+03
rms(prec ) = 0.10200E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1616
1.0097 1.0097 1.0735 0.6737 0.6353 0.6353 0.4006 0.4006 0.3151 0.3151
0.2066 0.0602 0.0529 0.0529 0.0082 0.0082 0.0081 0.0081 0.0067 0.0064
0.0064 0.0053 0.0053 0.0051 0.0051 0.0043 0.0043 0.0038 0.0038 0.0040
0.0022 0.0022 0.0020 0.0021 0.0021 0.0007 0.0005 0.0005 0.0004 0.0001
0.0001 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5811.48960662
-Hartree energ DENC = -8757.27531620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.70948541
PAW double counting = 7463.65152010 -7443.47353712
entropy T*S EENTRO = -0.04193525
eigenvalues EBANDS = -1351089.25793214
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1350228.76986677 eV
energy without entropy = -1350228.72793152 energy(sigma->0) = -1350228.75588835
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 79) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.2233805E+07 (-0.2023087E+07)
number of electron 87.4378626 magnetization 0.9404543
augmentation part 1.1757272 magnetization -24.2802035
Broyden mixing:
rms(total) = 0.12502E+03 rms(broyden)= 0.12502E+03
rms(prec ) = 0.12509E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1581
1.0072 1.0072 1.0733 0.6664 0.6416 0.6416 0.4003 0.4003 0.3170 0.3170
0.2060 0.0606 0.0525 0.0525 0.0088 0.0088 0.0082 0.0082 0.0062 0.0062
0.0067 0.0067 0.0061 0.0061 0.0047 0.0047 0.0041 0.0041 0.0035 0.0035
0.0034 0.0023 0.0023 0.0024 0.0024 0.0015 0.0009 0.0007 0.0004 0.0004
0.0003 0.0000 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5811.48960662
-Hartree energ DENC = -8756.88183783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.18231315
PAW double counting = 7455.29146545 -7435.10404674
entropy T*S EENTRO = -0.00446784
eigenvalues EBANDS = -3584895.40603692
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3584034.00476230 eV
energy without entropy = -3584034.00029446 energy(sigma->0) = -3584034.00327302
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 80) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.7623537E+07 (-0.4777109E+07)
number of electron 87.6819138 magnetization 0.9731312
augmentation part 0.9502963 magnetization -34.3241418
Broyden mixing:
rms(total) = 0.15170E+03 rms(broyden)= 0.15170E+03
rms(prec ) = 0.15178E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0866
0.9404 0.5524 0.5524 0.4967 0.2987 0.2987 0.0899 0.0899 0.0216 0.0113
0.0091 0.0091 0.0077 0.0077 0.0057 0.0057 0.0065 0.0057 0.0057 0.0049
0.0047 0.0047 0.0042 0.0042 0.0048 0.0044 0.0031 0.0031 0.0024 0.0024
0.0011 0.0009 0.0007 0.0007 0.0006 0.0005 0.0000 0.0002 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5811.48960662
-Hartree energ DENC = -8756.08239085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.30664708
PAW double counting = 7455.53746598 -7435.34074487
entropy T*S EENTRO = 0.02310201
eigenvalues EBANDS = -11208433.57925430
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -11207571.21732651 eV
energy without entropy =-11207571.24042853 energy(sigma->0) =-11207571.22502718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 81) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) : 0.7904091E+07 (-0.3093106E+07)
number of electron 87.3075413 magnetization 0.9804025
augmentation part 1.1591431 magnetization -33.8443278
Broyden mixing:
rms(total) = 0.15920E+03 rms(broyden)= 0.15920E+03
rms(prec ) = 0.15927E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0845
0.9396 0.5509 0.5509 0.5021 0.2973 0.2973 0.0908 0.0908 0.0232 0.0117
0.0081 0.0077 0.0077 0.0075 0.0075 0.0060 0.0060 0.0060 0.0058 0.0052
0.0052 0.0044 0.0044 0.0037 0.0037 0.0036 0.0036 0.0029 0.0029 0.0025
0.0020 0.0008 0.0008 0.0006 0.0005 0.0003 0.0001 0.0003 0.0003 0.0001
0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5811.48960662
-Hartree energ DENC = -8757.40872479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.45974269
PAW double counting = 7470.32596118 -7450.13291760
entropy T*S EENTRO = 0.03189306
eigenvalues EBANDS = -3304341.58815285
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3303480.39434987 eV
energy without entropy = -3303480.42624293 energy(sigma->0) = -3303480.40498089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 82) ---------------------------------------
eigenvalue-minimisations : 424
total energy-change (2. order) : 0.1025624E+07 (-0.1961020E+07)
number of electron 88.0154895 magnetization 0.9761737
augmentation part 0.9815374 magnetization -30.0970214
Broyden mixing:
rms(total) = 0.13784E+03 rms(broyden)= 0.13784E+03
rms(prec ) = 0.13790E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0828
0.9396 0.5530 0.5530 0.4996 0.2976 0.2976 0.0913 0.0913 0.0236 0.0123
0.0079 0.0075 0.0075 0.0076 0.0076 0.0073 0.0073 0.0059 0.0054 0.0054
0.0052 0.0048 0.0048 0.0046 0.0046 0.0041 0.0038 0.0038 0.0030 0.0025
0.0021 0.0017 0.0009 0.0006 0.0006 0.0007 0.0005 0.0002 0.0002 0.0000
0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5811.48960662
-Hartree energ DENC = -8757.90648015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.33470441
PAW double counting = 7468.34075427 -7448.14849973
entropy T*S EENTRO = -0.04265741
eigenvalues EBANDS = -2278716.61679566
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2277856.12112584 eV
energy without entropy = -2277856.07846843 energy(sigma->0) = -2277856.10690671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 83) ---------------------------------------
eigenvalue-minimisations : 416
total energy-change (2. order) :-0.3637641E+06 (-0.2636742E+07)
number of electron 87.8970279 magnetization 1.0141144
augmentation part 1.1171044 magnetization -22.8744643
Broyden mixing:
rms(total) = 0.11084E+03 rms(broyden)= 0.11084E+03
rms(prec ) = 0.11089E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0813
0.9387 0.5545 0.5545 0.5010 0.2979 0.2979 0.0931 0.0931 0.0221 0.0123
0.0109 0.0083 0.0083 0.0083 0.0083 0.0072 0.0072 0.0060 0.0058 0.0058
0.0062 0.0051 0.0051 0.0049 0.0049 0.0038 0.0038 0.0029 0.0029 0.0032
0.0032 0.0023 0.0023 0.0007 0.0007 0.0006 0.0006 0.0005 0.0003 0.0000
0.0002 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5811.48960662
-Hartree energ DENC = -8759.53551406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.67550761
PAW double counting = 7486.16614001 -7465.97836881
entropy T*S EENTRO = 0.03433320
eigenvalues EBANDS = -2642479.48284527
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2641620.20289890 eV
energy without entropy = -2641620.23723209 energy(sigma->0) = -2641620.21434330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 84) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) : 0.1796340E+07 (-0.7912259E+06)
number of electron 87.9208723 magnetization 1.0140772
augmentation part 1.5309594 magnetization -22.9477416
Broyden mixing:
rms(total) = 0.16741E+03 rms(broyden)= 0.16741E+03
rms(prec ) = 0.16744E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0798
0.9385 0.5552 0.5552 0.5014 0.2981 0.2981 0.0926 0.0926 0.0222 0.0126
0.0120 0.0103 0.0103 0.0078 0.0078 0.0068 0.0068 0.0069 0.0069 0.0063
0.0055 0.0055 0.0053 0.0053 0.0050 0.0047 0.0047 0.0040 0.0040 0.0035
0.0035 0.0023 0.0023 0.0018 0.0007 0.0007 0.0007 0.0007 0.0005 0.0003
0.0001 0.0002 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5811.48960662
-Hartree energ DENC = -8760.79326547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.73527003
PAW double counting = 7509.92831468 -7489.78144110
entropy T*S EENTRO = 0.00096486
eigenvalues EBANDS = -846138.44613149
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845280.43844007 eV
energy without entropy = -845280.43940492 energy(sigma->0) = -845280.43876168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 85) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.1916464E+06 (-0.2686878E+06)
number of electron 88.2745990 magnetization 1.0485796
augmentation part 1.4964405 magnetization -22.9235465
Broyden mixing:
rms(total) = 0.15436E+03 rms(broyden)= 0.15436E+03
rms(prec ) = 0.15439E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0506
0.7524 0.5869 0.4073 0.0833 0.0264 0.0133 0.0133 0.0116 0.0116 0.0105
0.0104 0.0075 0.0075 0.0071 0.0071 0.0057 0.0057 0.0057 0.0054 0.0054
0.0044 0.0044 0.0034 0.0034 0.0029 0.0028 0.0028 0.0025 0.0025 0.0024
0.0015 0.0015 0.0015 0.0008 0.0004 0.0002 0.0002 0.0000 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5811.48960662
-Hartree energ DENC = -8761.06109391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.86408387
PAW double counting = 7514.37151859 -7494.22509684
entropy T*S EENTRO = 0.03290358
eigenvalues EBANDS = -1037784.72918374
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1036926.82902001 eV
energy without entropy = -1036926.86192359 energy(sigma->0) = -1036926.83998787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 86) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.6321939E+07 (-0.5985605E+07)
number of electron 87.5830110 magnetization 1.0427156
augmentation part 1.7241121 magnetization -31.5106149
Broyden mixing:
rms(total) = 0.18083E+03 rms(broyden)= 0.18083E+03
rms(prec ) = 0.18087E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0496
0.7522 0.5869 0.4083 0.0838 0.0264 0.0134 0.0134 0.0117 0.0119 0.0119
0.0104 0.0084 0.0084 0.0085 0.0085 0.0059 0.0059 0.0053 0.0053 0.0051
0.0051 0.0037 0.0037 0.0033 0.0033 0.0030 0.0030 0.0037 0.0026 0.0026
0.0016 0.0016 0.0015 0.0012 0.0009 0.0005 0.0005 0.0003 0.0001 0.0000
0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5811.48960662
-Hartree energ DENC = -8761.35196484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.85737545
PAW double counting = 7524.08470644 -7503.88436083
entropy T*S EENTRO = 0.00512968
eigenvalues EBANDS = -7359723.14294533
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7358865.51421099 eV
energy without entropy = -7358865.51934068 energy(sigma->0) = -7358865.51592089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 87) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.4389834E+06 (-0.6718145E+07)
number of electron 87.5856973 magnetization 1.0401818
augmentation part 1.5371038 magnetization -35.5137875
Broyden mixing:
rms(total) = 0.27906E+03 rms(broyden)= 0.27906E+03
rms(prec ) = 0.27908E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0488
0.7519 0.5875 0.4065 0.0837 0.0256 0.0148 0.0145 0.0145 0.0133 0.0133
0.0086 0.0086 0.0074 0.0085 0.0085 0.0071 0.0071 0.0073 0.0053 0.0053
0.0057 0.0057 0.0050 0.0050 0.0035 0.0035 0.0029 0.0029 0.0021 0.0021
0.0024 0.0017 0.0017 0.0017 0.0013 0.0008 0.0005 0.0004 0.0004 0.0003
0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5811.48960662
-Hartree energ DENC = -8764.42249565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.86576266
PAW double counting = 7547.26700858 -7527.09691541
entropy T*S EENTRO = 0.00384365
eigenvalues EBANDS = -7798703.48079786
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7797848.94574560 eV
energy without entropy = -7797848.94958924 energy(sigma->0) = -7797848.94702681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 88) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) : 0.5017518E+07 (-0.2446661E+07)
number of electron 87.5430532 magnetization 1.0594079
augmentation part 1.5640686 magnetization -35.3672730
Broyden mixing:
rms(total) = 0.29769E+03 rms(broyden)= 0.29769E+03
rms(prec ) = 0.29771E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0479
0.7534 0.5865 0.4089 0.0846 0.0257 0.0150 0.0137 0.0137 0.0134 0.0134
0.0108 0.0108 0.0101 0.0084 0.0084 0.0073 0.0061 0.0061 0.0053 0.0053
0.0051 0.0051 0.0041 0.0041 0.0042 0.0042 0.0032 0.0032 0.0033 0.0029
0.0022 0.0022 0.0018 0.0014 0.0014 0.0010 0.0005 0.0004 0.0004 0.0005
0.0005 0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5811.48960662
-Hartree energ DENC = -8763.80999857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.04251710
PAW double counting = 7551.01247397 -7530.84533360
entropy T*S EENTRO = -0.00739350
eigenvalues EBANDS = -2781186.16576949
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2780330.85565566 eV
energy without entropy = -2780330.84826216 energy(sigma->0) = -2780330.85319116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 89) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) : 0.6948655E+06 (-0.2071181E+07)
number of electron 87.4551518 magnetization 1.1111577
augmentation part 1.4391976 magnetization -40.6867584
Broyden mixing:
rms(total) = 0.30168E+03 rms(broyden)= 0.30168E+03
rms(prec ) = 0.30171E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0472
0.7533 0.5863 0.4090 0.0851 0.0257 0.0156 0.0156 0.0138 0.0138 0.0129
0.0117 0.0117 0.0091 0.0091 0.0084 0.0084 0.0079 0.0079 0.0071 0.0051
0.0051 0.0051 0.0051 0.0050 0.0050 0.0039 0.0039 0.0033 0.0033 0.0024
0.0025 0.0025 0.0024 0.0024 0.0017 0.0017 0.0012 0.0011 0.0006 0.0005
0.0002 0.0001 0.0000 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5811.48960662
-Hartree energ DENC = -8760.66886699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.11568492
PAW double counting = 7551.18604943 -7531.03283996
entropy T*S EENTRO = -0.05294233
eigenvalues EBANDS = -2086323.79270058
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2085465.32776709 eV
energy without entropy = -2085465.27482475 energy(sigma->0) = -2085465.31011964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 90) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) : 0.8016523E+06 (-0.1063671E+07)
number of electron 87.5564851 magnetization 1.1659739
augmentation part 1.4249640 magnetization -22.0594187
Broyden mixing:
rms(total) = 0.26234E+03 rms(broyden)= 0.26234E+03
rms(prec ) = 0.26236E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0058
0.0162 0.0162 0.0160 0.0160 0.0127 0.0103 0.0103 0.0101 0.0101 0.0097
0.0092 0.0092 0.0072 0.0062 0.0062 0.0061 0.0061 0.0061 0.0061 0.0049
0.0049 0.0044 0.0037 0.0032 0.0032 0.0029 0.0029 0.0019 0.0019 0.0019
0.0016 0.0014 0.0014 0.0009 0.0005 0.0005 0.0004 0.0000 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5811.48960662
-Hartree energ DENC = -8764.68082546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.46970198
PAW double counting = 7561.16507705 -7540.98848212
entropy T*S EENTRO = 0.02130588
eigenvalues EBANDS = -1284667.94852143
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1283813.04389568 eV
energy without entropy = -1283813.06520156 energy(sigma->0) = -1283813.05099764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 91) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.1064144E+07 (-0.2271654E+07)
number of electron 88.4947438 magnetization 1.1958221
augmentation part 1.4391155 magnetization -28.6272872
Broyden mixing:
rms(total) = 0.23047E+03 rms(broyden)= 0.23047E+03
rms(prec ) = 0.23050E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0071
0.0239 0.0239 0.0231 0.0231 0.0199 0.0199 0.0118 0.0118 0.0114 0.0097
0.0097 0.0086 0.0086 0.0067 0.0070 0.0070 0.0061 0.0061 0.0047 0.0047
0.0042 0.0042 0.0042 0.0042 0.0041 0.0041 0.0026 0.0026 0.0025 0.0023
0.0019 0.0016 0.0016 0.0008 0.0008 0.0006 0.0004 0.0004 0.0000 0.0001
0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5811.48960662
-Hartree energ DENC = -8763.07737187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.75776870
PAW double counting = 7557.54497207 -7537.28676660
entropy T*S EENTRO = -0.02395205
eigenvalues EBANDS = -2348813.76871621
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2347956.93621754 eV
energy without entropy = -2347956.91226549 energy(sigma->0) = -2347956.92823352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 92) ---------------------------------------
eigenvalue-minimisations : 416
total energy-change (2. order) :-0.1554771E+06 (-0.1932556E+07)
number of electron 88.9626194 magnetization 1.3385425
augmentation part 2.0747551 magnetization -22.7299462
Broyden mixing:
rms(total) = 0.17547E+03 rms(broyden)= 0.17547E+03
rms(prec ) = 0.17549E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0083
0.0322 0.0322 0.0296 0.0296 0.0255 0.0255 0.0122 0.0122 0.0120 0.0120
0.0101 0.0101 0.0075 0.0075 0.0077 0.0070 0.0070 0.0065 0.0063 0.0063
0.0056 0.0056 0.0046 0.0046 0.0043 0.0043 0.0038 0.0030 0.0030 0.0018
0.0018 0.0022 0.0014 0.0009 0.0009 0.0009 0.0006 0.0004 0.0004 0.0000
0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5811.48960662
-Hartree energ DENC = -8768.74767449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 279.60662845
PAW double counting = 7471.72888102 -7451.18181672
entropy T*S EENTRO = 0.05127187
eigenvalues EBANDS = -2504287.45010007
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2503434.07496151 eV
energy without entropy = -2503434.12623338 energy(sigma->0) = -2503434.09205213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 93) ---------------------------------------
eigenvalue-minimisations : 416
total energy-change (2. order) :-0.2027243E+07 (-0.3630459E+07)
number of electron 87.7990764 magnetization 1.2853219
augmentation part 2.1474889 magnetization -21.6356092
Broyden mixing:
rms(total) = 0.16116E+03 rms(broyden)= 0.16116E+03
rms(prec ) = 0.16118E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0099
0.0449 0.0449 0.0382 0.0382 0.0276 0.0208 0.0208 0.0190 0.0143 0.0143
0.0104 0.0104 0.0100 0.0100 0.0085 0.0085 0.0086 0.0065 0.0065 0.0067
0.0057 0.0057 0.0047 0.0047 0.0041 0.0041 0.0038 0.0038 0.0031 0.0031
0.0019 0.0019 0.0022 0.0017 0.0011 0.0006 0.0006 0.0006 0.0005 0.0005
0.0000 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5811.48960662
-Hartree energ DENC = -8765.53936291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 280.57619613
PAW double counting = 7420.79590784 -7400.30834097
entropy T*S EENTRO = 0.05024768
eigenvalues EBANDS = -4531534.72830242
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4530677.23580622 eV
energy without entropy = -4530677.28605389 energy(sigma->0) = -4530677.25255544
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 94) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.3317330E+07 (-0.3927394E+07)
number of electron 88.0369685 magnetization 1.3091036
augmentation part 1.7230004 magnetization -33.4806781
Broyden mixing:
rms(total) = 0.16223E+03 rms(broyden)= 0.16223E+03
rms(prec ) = 0.16226E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0113
0.0408 0.0402 0.0402 0.0393 0.0393 0.0365 0.0365 0.0311 0.0221 0.0221
0.0121 0.0121 0.0100 0.0085 0.0085 0.0073 0.0073 0.0076 0.0071 0.0064
0.0064 0.0058 0.0058 0.0049 0.0049 0.0048 0.0048 0.0049 0.0027 0.0027
0.0031 0.0015 0.0015 0.0015 0.0018 0.0017 0.0017 0.0008 0.0006 0.0003
0.0003 0.0000 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5811.48960662
-Hartree energ DENC = -8769.37063844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 280.57194440
PAW double counting = 7459.81608077 -7439.41017077
entropy T*S EENTRO = -0.01176542
eigenvalues EBANDS = -7848860.86077017
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7848007.34747120 eV
energy without entropy = -7848007.33570578 energy(sigma->0) = -7848007.34354939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 95) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) : 0.5624117E+07 (-0.1230794E+07)
number of electron 88.0369685 magnetization 1.3091036
augmentation part 1.7230004 magnetization -33.4806781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5811.48960662
-Hartree energ DENC = -8769.68230060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 280.58907745
PAW double counting = 7464.30593454 -7443.92504259
entropy T*S EENTRO = -0.03134993
eigenvalues EBANDS = -2224743.16376832
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2223889.98960102 eV
energy without entropy = -2223889.95825109 energy(sigma->0) = -2223889.97915104
--------------------------------------------------------------------------------------------------------
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 -72.9164 2 -43.3236 3 -42.5396 4 -41.5848 5 -41.4905
6 -41.6435 7 -41.5589 8 -41.1952 9 -41.4944 10 -41.9185
11 -41.4001 12 -41.3942 13 -41.7226 14 -41.4219 15 -42.1268
16 -41.4340 17 -41.5009 18 -41.4527 19 -41.5529 20 -41.3638
21 -41.0819 22 -41.5013 23 -41.9245 24 -58.1257 25 -59.5495
26 -59.2015 27 -59.1603 28 -59.1077 29 -57.3756 30 -57.5653
31 -93.6531 32 -93.0533 33 -79.4209 34 -79.1974 35 -79.8924
36 -81.2737
E-fermi : -7.5809 XC(G=0): -1.2488 alpha+bet : -0.4834
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 ********** 1.00000
2 ********** 1.00000
3 ********** 1.00000
4 ********** 1.00000
5 ********** 1.00000
6 ********** 1.00000
7 ********** 1.00000
8 ********** 1.00000
9 ********** 1.00000
10 ********** 1.00000
11 ********** 1.00000
12 ********** 1.00000
13 ********** 1.00000
14 -8596.8195 1.00000
15 -6958.0977 1.00000
16 -5086.4082 1.00000
17 -4545.3665 1.00000
18 -3613.9854 1.00000
19 -2935.5238 1.00000
20 -2830.8405 1.00000
21 -2462.4277 1.00000
22 -2299.1939 1.00000
23 -2086.9745 1.00000
24 -1811.6523 1.00000
25 -1386.4665 1.00000
26 -1297.2801 1.00000
27 -993.5291 1.00000
28 -809.4869 1.00000
29 -654.9089 1.00000
30 -432.7660 1.00000
31 -401.2771 1.00000
32 -393.7359 1.00000
33 -354.7640 1.00000
34 -208.4472 1.00000
35 -199.8532 1.00000
36 -172.2127 1.00000
37 -75.4140 1.00000
38 -68.1304 1.00000
39 -46.5240 1.00000
40 -38.2884 1.00000
41 -31.8322 1.00000
42 -31.0267 1.00000
43 -25.4700 1.00000
44 -24.5975 1.00000
45 -23.6690 1.00000
46 -22.9657 1.00000
47 -20.6754 1.00000
48 -18.2773 1.00000
49 -16.5755 1.00000
50 -16.2057 1.00000
51 -13.3799 1.00000
52 -11.4534 1.00000
53 -10.9998 1.00000
54 -7.4056 -0.00703
55 -4.3969 -0.00000
56 -3.6755 -0.00000
57 -2.3993 -0.00000
58 -1.3398 0.00000
59 0.0241 0.00000
60 0.7166 0.00000
61 1.6652 0.00000
62 2.7045 0.00000
63 4.0798 0.00000
64 5.2802 0.00000
65 7.8920 0.00000
66 8.2192 0.00000
67 9.4210 0.00000
68 10.6606 0.00000
69 12.3985 0.00000
70 13.9427 0.00000
71 15.3101 0.00000
72 17.0566 0.00000
73 17.8862 0.00000
74 21.8333 0.00000
75 25.0696 0.00000
76 33.0609 0.00000
77 73.7780 0.00000
78 173.3540 0.00000
79 1748.3646 0.00000
80 3124.9994 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5318 1.00000
2 -24.8674 1.00000
3 -24.5652 1.00000
4 -24.1042 1.00000
5 -20.7578 1.00000
6 -17.4673 1.00000
7 -16.7511 1.00000
8 -16.3443 1.00000
9 -16.2100 1.00000
10 -16.0804 1.00000
11 -16.0218 1.00000
12 -15.3149 1.00000
13 -12.5391 1.00000
14 -12.1689 1.00000
15 -11.5055 1.00000
16 -11.1354 1.00000
17 -11.0513 1.00000
18 -10.8515 1.00000
19 -10.6433 1.00000
20 -10.5844 1.00000
21 -10.5290 1.00000
22 -10.3413 1.00000
23 -10.2408 1.00000
24 -10.1216 1.00000
25 -10.0983 1.00000
26 -9.9002 1.00000
27 -9.5087 1.00000
28 -9.1193 1.00000
29 -9.0427 1.00000
30 -8.9623 1.00000
31 -8.8244 1.00000
32 -8.7027 1.00000
33 -8.2472 1.00001
34 -7.6325 0.71063
35 -7.5369 0.31884
36 -7.2582 -0.02245
37 -6.8417 -0.00000
38 -6.7010 -0.00000
39 -6.6182 -0.00000
40 -6.1519 -0.00000
41 -6.0755 -0.00000
42 -5.8922 -0.00000
43 -5.6666 -0.00000
44 -1.6821 0.00000
45 -0.5563 0.00000
46 -0.3033 0.00000
47 -0.1177 0.00000
48 0.0927 0.00000
49 0.1682 0.00000
50 0.2418 0.00000
51 0.3499 0.00000
52 0.4549 0.00000
53 0.4685 0.00000
54 0.5280 0.00000
55 0.5469 0.00000
56 0.5854 0.00000
57 0.6809 0.00000
58 0.7327 0.00000
59 0.7467 0.00000
60 0.8286 0.00000
61 0.9199 0.00000
62 0.9370 0.00000
63 0.9759 0.00000
64 1.0068 0.00000
65 1.0295 0.00000
66 1.0833 0.00000
67 1.1683 0.00000
68 1.2836 0.00000
69 1.3058 0.00000
70 1.3458 0.00000
71 1.3731 0.00000
72 1.3900 0.00000
73 1.3985 0.00000
74 1.4335 0.00000
75 1.4516 0.00000
76 1.4926 0.00000
77 1.6089 0.00000
78 1.6188 0.00000
79 1.6681 0.00000
80 1.7020 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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.902 16.693 0.004 -0.002 -0.002 0.016 -0.005 -0.006
16.693 20.046 0.006 -0.003 -0.002 0.019 -0.007 -0.007
0.004 0.006 -7.204 -0.003 -0.017 -9.963 -0.004 -0.026
-0.002 -0.003 -0.003 -7.245 -0.005 -0.004 -10.026 -0.009
-0.002 -0.002 -0.017 -0.005 -7.242 -0.026 -0.009 -10.021
0.016 0.019 -9.963 -0.004 -0.026 -13.123 -0.006 -0.041
-0.005 -0.007 -0.004 -10.026 -0.009 -0.006 -13.220 -0.014
-0.006 -0.007 -0.026 -0.009 -10.021 -0.041 -0.014 -13.212
pseudopotential strength for first ion, spin component: 2
13.791 16.558 0.005 -0.002 -0.005 0.018 -0.005 -0.012
16.558 19.881 0.006 -0.002 -0.007 0.022 -0.006 -0.015
0.005 0.006 -7.117 -0.009 -0.005 -9.825 -0.014 -0.007
-0.002 -0.002 -0.009 -7.191 0.007 -0.014 -9.943 0.010
-0.005 -0.007 -0.005 0.007 -7.181 -0.007 0.010 -9.926
0.018 0.022 -9.825 -0.014 -0.007 -12.908 -0.022 -0.010
-0.005 -0.006 -0.014 -9.943 0.010 -0.022 -13.092 0.016
-0.012 -0.015 -0.007 0.010 -9.926 -0.010 0.016 -13.065
total augmentation occupancy for first ion, spin component: 1
398.944 ******* -3.263 1.511 -2.390 1.900 -1.401 2.386
******* 276.055 2.355 -1.161 1.928 -1.501 1.088 -1.910
-3.263 2.355 4.058 0.379 -0.661 -2.632 -0.193 0.549
1.511 -1.161 0.379 4.870 -0.539 -0.229 -2.425 0.507
-2.390 1.928 -0.661 -0.539 5.164 0.733 0.512 -2.882
1.900 -1.501 -2.632 -0.229 0.733 1.982 0.203 -0.522
-1.401 1.088 -0.193 -2.425 0.512 0.203 1.663 -0.500
2.386 -1.910 0.549 0.507 -2.882 -0.522 -0.500 2.115
total augmentation occupancy for first ion, spin component: 2
391.092 ******* -2.160 1.251 -2.811 1.602 -1.338 2.499
******* 274.326 1.849 -1.009 2.153 -1.363 1.052 -1.969
-2.160 1.849 3.708 0.132 -1.192 -2.550 -0.145 0.646
1.251 -1.009 0.132 2.419 -0.490 -0.181 -1.943 0.502
-2.811 2.153 -1.192 -0.490 2.951 0.837 0.506 -2.458
1.602 -1.363 -2.550 -0.181 0.837 1.963 0.194 -0.541
-1.338 1.052 -0.145 -1.943 0.506 0.194 1.568 -0.500
2.499 -1.969 0.646 0.502 -2.458 -0.541 -0.500 2.034
------------------------ 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 2949.94623 1077.93805 1783.60251 -1073.40357 193.71603 255.40551
Hartree 2230.05993 1420.38031 1790.51559 -519.74966 96.09149 138.20832
E(xc) -342.64941 -343.08893 -343.03234 -0.26090 -0.18269 0.11253
Local -5816.60393 -3306.17534 -4326.32646 1517.01456 -290.00247 -378.63981
n-local 44214.60478 49699.29626 44825.97879 7670.09628 -799.60542 3505.83650
augment -0.26690 -0.42244 0.40583 -0.61718 0.35963 0.72286
Kinetic 2502.96620 2634.83325 2643.66645 23.00984 2.76602 -20.62885
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 45744.4053756 51189.1096305 46381.1588385 7616.0893636 -796.8574059 3501.0170482
in kB 16286.8109482 18225.3402206 16513.5202734 2711.6279381 -283.7126380 1246.5000326
external PRESSURE = 17008.5571474 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
-----------------------------------------------------------------------------------------------
-.745E+02 -.962E+02 -.111E+02 0.966E+02 0.918E+02 0.137E+02 0.490E+04 0.243E+04 -.110E+05 -.250E+02 0.602E+01 -.482E+01
-.388E+02 0.705E+01 -.578E+02 0.519E+02 -.108E+02 0.817E+02 0.311E+02 -.123E+03 0.396E+03 -.662E+01 0.164E+01 -.865E+01
-.521E+02 0.135E+02 0.382E+02 0.694E+02 -.191E+02 -.538E+02 -.395E+03 -.159E+03 0.230E+03 -.869E+01 0.248E+01 0.571E+01
0.642E+02 0.760E+01 0.195E+02 -.910E+02 -.132E+02 -.249E+02 0.385E+03 0.815E+02 -.217E+03 0.154E+02 0.203E+01 0.677E+01
0.175E+02 -.549E+02 0.240E+02 -.208E+02 0.811E+02 -.317E+02 -.832E+02 0.324E+03 0.392E+02 0.407E+01 -.137E+02 0.824E+01
0.610E+01 0.524E+01 0.644E+02 -.353E+01 -.982E+01 -.920E+02 0.314E+02 -.938E+02 -.403E+02 0.854E+00 0.137E+01 0.170E+02
0.467E+02 0.335E+01 -.466E+02 -.648E+02 -.671E+01 0.686E+02 0.188E+03 -.980E+02 -.808E+02 0.117E+02 0.554E+00 -.118E+02
0.222E+02 -.565E+02 -.130E+02 -.254E+02 0.825E+02 0.174E+02 0.514E+01 0.423E+02 0.345E+02 0.582E+01 -.140E+02 -.400E+01
0.575E+02 0.512E+00 0.252E+02 -.797E+02 -.352E+01 -.400E+02 0.308E+03 0.535E+02 0.193E+03 0.149E+02 0.395E-01 0.513E+01
-.219E+02 -.527E+01 0.755E+02 0.284E+02 0.686E+01 -.934E+02 -.170E+03 0.510E+01 0.581E+03 -.368E+01 0.985E+00 0.930E+01
-.165E+02 0.699E+02 0.236E+02 0.228E+02 -.858E+02 -.275E+02 0.361E+02 -.118E+03 -.126E+03 -.263E+01 0.713E+01 0.603E+01
0.479E+02 0.214E+02 0.345E+02 -.572E+02 -.270E+02 -.432E+02 0.228E+03 0.111E+03 0.748E+02 -.134E+01 0.585E+01 0.865E+01
-.314E+02 0.556E+02 -.201E+02 0.421E+02 -.801E+02 0.306E+02 0.451E+02 -.222E+03 0.346E+03 -.613E+01 0.125E+02 -.469E+01
-.456E+02 0.125E+02 0.383E+02 0.588E+02 -.986E+01 -.609E+02 -.226E+03 -.368E+01 0.159E+03 -.854E+01 0.173E+01 0.105E+02
0.125E+02 0.305E+02 -.186E+01 -.209E+02 -.417E+02 0.189E+01 -.175E+03 0.129E+02 0.248E+02 -.988E+00 0.474E+01 -.892E+00
0.313E+02 -.555E+02 0.110E+02 -.454E+02 0.771E+02 -.158E+02 -.835E+02 -.848E+02 0.503E+02 0.603E+01 -.150E+02 0.222E+01
-.110E+02 -.404E+02 -.438E+02 0.184E+02 0.553E+02 0.658E+02 -.642E+02 0.134E+03 0.193E+03 -.378E+01 -.111E+02 -.110E+02
-.276E+02 -.399E+02 0.271E+02 0.462E+02 0.517E+02 -.426E+02 -.174E+03 0.299E+03 -.305E+02 -.908E+01 -.103E+02 0.753E+01
-.764E+01 -.568E+02 0.187E+01 0.621E+01 0.820E+02 -.869E+01 -.791E+02 0.270E+03 -.223E+02 -.277E+01 -.140E+02 0.207E+01
-.820E+01 -.188E+02 -.575E+02 0.924E+01 0.227E+02 0.848E+02 -.723E+02 -.231E+03 -.109E+03 -.274E+01 -.371E+01 -.151E+02
-.525E+02 -.224E+02 -.605E+01 0.793E+02 0.259E+02 0.394E+01 0.586E+02 -.363E+03 -.320E+03 -.141E+02 -.423E+01 0.256E-01
0.816E+01 0.113E+02 -.657E+02 -.803E+01 -.155E+02 0.926E+02 0.105E+02 -.179E+02 0.246E+02 -.639E+00 0.446E+01 -.156E+02
0.262E+02 0.597E+02 -.489E+01 -.321E+02 -.871E+02 0.190E+01 -.167E+03 -.654E+03 -.480E+02 0.243E+01 0.164E+02 -.734E+00
0.357E+02 0.499E+02 -.785E+02 -.309E+02 -.726E+02 0.101E+03 -.581E+03 -.386E+04 -.468E+04 -.568E+01 0.242E+02 -.209E+02
0.122E+03 -.554E+02 0.149E+03 -.157E+03 0.689E+02 -.203E+03 0.443E+03 0.692E+03 0.250E+03 0.320E+02 -.141E+02 0.500E+02
0.190E+03 -.724E+02 -.528E+02 -.231E+03 0.894E+02 0.713E+02 0.255E+04 -.411E+03 -.626E+03 0.453E+02 -.184E+02 -.175E+02
0.180E+02 0.112E+03 0.192E+03 -.290E+01 -.125E+03 -.222E+03 -.423E+04 -.387E+04 -.437E+04 -.124E+02 0.162E+02 0.338E+02
-.195E+03 0.120E+03 0.531E+01 0.221E+03 -.144E+03 -.135E+01 -.166E+04 -.433E+04 0.556E+00 -.252E+02 0.237E+02 -.107E+01
-.147E+01 -.131E+03 -.145E+02 0.642E+01 0.175E+03 0.168E+02 -.240E+04 -.686E+03 -.318E+04 -.735E+01 -.429E+02 -.327E+01
-.704E+02 -.964E+02 -.708E+02 0.967E+02 0.121E+03 0.840E+02 -.534E+03 0.213E+04 0.446E+03 -.232E+02 -.223E+02 -.129E+02
-.692E+01 -.498E+02 -.819E+02 0.211E+02 0.377E+02 0.749E+02 0.682E+03 0.637E+03 -.303E+04 -.123E+02 0.757E+01 0.127E+01
0.110E+02 -.291E+02 -.317E+02 0.164E+00 0.365E+02 0.473E+02 -.626E+03 -.170E+04 0.207E+04 -.600E+01 -.526E+01 -.116E+02
0.397E+02 0.127E+03 0.112E+03 -.545E+02 -.166E+03 -.149E+03 -.794E+04 0.530E+03 0.442E+04 0.158E+02 0.231E+02 0.371E+02
0.773E+02 0.130E+03 -.182E+03 -.117E+03 -.136E+03 0.225E+03 -.461E+04 -.674E+04 0.479E+04 0.345E+02 0.280E+01 -.377E+02
-.152E+03 -.189E+03 0.121E+03 0.184E+03 0.157E+03 -.177E+03 0.443E+05 0.251E+05 -.110E+05 -.263E+02 0.280E+02 0.568E+02
0.167E+02 0.175E+03 -.167E+03 -.173E+02 -.209E+03 0.202E+03 -.655E+04 0.280E+05 -.163E+05 -.782E+01 0.291E+02 -.192E+02
-----------------------------------------------------------------------------------------------
0.380E+02 -.579E+02 -.446E+02 0.103E-12 0.284E-13 -.568E-13 0.234E+05 0.371E+05 -.408E+05 -.342E+02 0.336E+02 0.667E+02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
13.25747 7.12659 8.95537 4248.828249 1405.287384 -9860.614122
13.66073 6.93906 9.83213 -611.537363 -1154.493663 1544.801007
13.91832 6.80835 8.23801 -1035.887628 -1191.339910 1353.451023
3.06609 7.74611 5.51748 -275.850656 -951.672847 917.988497
4.20930 9.12725 5.50043 -731.550337 -693.293644 1173.488645
4.45587 7.74783 4.39480 -614.321032 -1126.713407 1082.806858
2.25652 8.20198 9.86351 -467.397525 -1130.463864 1063.185471
3.03871 9.53266 8.96524 -641.334647 -975.405879 1168.657445
2.17637 8.23320 8.07974 -348.041742 -979.127909 1316.862489
8.43467 6.42050 4.41918 -816.524924 -1022.009055 1706.072800
8.42978 5.07321 5.59362 -609.364191 -1156.715316 1010.297926
6.96796 6.10243 5.39853 -431.755103 -918.101285 1208.567362
10.62778 4.05150 8.61023 -599.425304 -1264.117951 1485.836425
10.69979 5.29248 7.17545 -870.950999 -1029.020673 1280.915422
12.45563 6.44085 8.85824 -833.539884 -1023.314158 1157.668727
4.98841 10.32546 7.56618 -740.706044 -1107.929881 1181.500806
6.14902 9.98034 8.86045 -709.650571 -891.824812 1338.203798
6.63693 9.81219 7.15603 -813.674198 -728.796195 1095.331916
8.86551 9.26486 8.37792 -732.448044 -748.221804 1106.720514
9.06023 8.32542 9.87794 -723.077087 -1260.517622 1036.611968
10.31703 8.26300 8.62003 -577.788668 -1393.772055 812.090372
6.54069 6.66118 9.61912 -639.101054 -1047.405449 1169.540634
6.24740 5.64779 8.20794 -819.299172 -1694.443190 1081.982386
6.57880 6.65472 8.51617 -1230.505199 -4884.303778 -3549.064415
4.12635 8.03046 5.40600 -208.932279 -338.271831 1380.682022
2.81870 8.45052 8.95110 1910.037860 -1442.359909 508.777315
8.06999 6.09890 5.40537 -4871.921047 -4893.503768 -3227.256164
10.32752 4.97965 8.15716 -2312.687312 -5360.383355 1137.192087
5.81000 9.65636 7.86487 -3047.204396 -1713.234413 -2043.085620
9.23126 8.31469 8.79093 -1179.633395 1100.407567 1580.486279
8.36579 6.86346 8.01238 34.581533 -396.830854 -1902.192264
5.29226 7.85274 7.89754 -1269.498651 -2722.610513 3207.211445
4.93614 7.34369 6.35404 -8583.872422 -516.051941 5549.348095
4.00511 7.66598 8.93359 -5261.995098 -7769.946096 5928.823842
8.57975 7.01606 6.37822 43623.862186 24039.912081 -9891.111577
9.08324 5.43346 8.54371 -7207.833854 26980.589993 -15111.779412
-----------------------------------------------------------------------------------
total drift: 23367.974872 37068.803005 -40814.773288
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2223889.9896010207 eV
energy without entropy= -2223889.9582510926 energy(sigma->0) = -2223889.97915104
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.060 1.365 0.025 2.450
2 0.142 0.004 0.000 0.146
3 0.130 0.004 0.000 0.134
4 0.110 0.002 0.000 0.112
5 0.107 0.001 0.000 0.108
6 0.109 0.002 0.000 0.111
7 0.110 0.002 0.000 0.111
8 0.112 0.002 0.000 0.114
9 0.099 0.002 0.000 0.100
10 0.114 0.003 0.000 0.118
11 0.108 0.002 0.000 0.110
12 0.105 0.002 0.000 0.108
13 0.114 0.002 0.000 0.116
14 0.095 0.002 0.000 0.097
15 0.123 0.003 0.000 0.126
16 0.119 0.002 0.000 0.121
17 0.115 0.001 0.000 0.116
18 0.113 0.001 0.000 0.115
19 0.112 0.001 0.000 0.113
20 0.106 0.001 0.000 0.107
21 0.109 0.002 0.000 0.112
22 0.127 0.002 0.000 0.129
23 0.117 0.002 0.000 0.119
24 0.595 0.916 0.025 1.536
25 0.560 1.061 0.038 1.659
26 0.582 1.027 0.039 1.649
27 0.556 1.641 0.047 2.244
28 0.557 0.840 0.055 1.452
29 0.605 0.918 0.022 1.545
30 0.537 0.907 0.028 1.471
31 0.566 0.715 0.287 1.568
32 0.621 0.704 0.262 1.586
33 1.214 1.403 0.025 2.642
34 1.302 1.493 0.025 2.821
35 1.678 1.654 0.041 3.373
36 1.248 2.021 0.028 3.298
--------------------------------------------------
tot 14.18 16.71 0.95 31.84
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.164 -0.076 0.006 0.094
2 -0.025 0.000 0.000 -0.025
3 -0.022 0.001 0.000 -0.021
4 -0.020 -0.000 0.000 -0.020
5 -0.024 -0.001 0.000 -0.024
6 -0.025 0.000 0.000 -0.025
7 -0.025 -0.000 0.000 -0.025
8 -0.016 -0.000 0.000 -0.016
9 -0.030 -0.000 0.000 -0.030
10 -0.023 0.002 0.000 -0.021
11 -0.014 0.000 0.000 -0.014
12 -0.019 0.000 0.000 -0.018
13 -0.024 -0.000 0.000 -0.024
14 -0.029 0.000 0.000 -0.029
15 -0.017 0.000 0.000 -0.017
16 -0.032 0.000 0.000 -0.032
17 -0.041 -0.001 0.000 -0.042
18 -0.043 -0.001 0.000 -0.043
19 -0.040 -0.000 0.000 -0.041
20 -0.052 -0.001 0.000 -0.052
21 -0.035 0.000 0.000 -0.035
22 -0.021 -0.000 0.000 -0.021
23 -0.028 -0.000 0.000 -0.028
24 -0.066 -0.206 0.014 -0.257
25 -0.111 -0.251 0.016 -0.345
26 -0.080 -0.244 0.018 -0.306
27 -0.107 0.411 0.025 0.329
28 -0.089 -0.068 0.027 -0.129
29 -0.041 -0.269 0.007 -0.303
30 -0.119 -0.235 0.013 -0.342
31 -0.105 0.068 0.098 0.061
32 -0.035 0.027 0.090 0.082
33 -0.000 -0.009 0.015 0.005
34 0.098 0.134 0.015 0.248
35 0.455 0.137 0.031 0.623
36 0.023 -0.117 0.017 -0.077
--------------------------------------------------
tot -0.62 -0.70 0.40 -0.92
total amount of memory used by VASP MPI-rank0 541224. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4068. kBytes
fftplans : 87706. kBytes
grid : 314101. kBytes
one-center: 221. kBytes
wavefun : 105128. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 410.536
User time (sec): 383.730
System time (sec): 26.806
Elapsed time (sec): 414.132
Maximum memory used (kb): 1588896.
Average memory used (kb): N/A
Minor page faults: 371497
Major page faults: 0
Voluntary context switches: 21149