vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.01 22:50:27
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 = 200
ALGO = Normal (blocked Davidson)
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.32 0.75
NPAR = 2
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE 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
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 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
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 3 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (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 0.879 0.513 0.110- 14 2.33 3 2.36 19 2.37
2 0.875 0.242 0.434- 20 2.34 4 2.35 13 2.36
3 0.141 0.465 0.185- 8 2.32 1 2.36 17 2.36 7 2.52
4 0.125 0.293 0.347- 7 2.33 2 2.35 18 2.38 8 2.44
5 0.832 0.330 0.030- 23 2.33 7 2.37 10 2.37 14 2.38
6 0.928 0.418 0.507- 24 2.34 8 2.35 13 2.36 11 2.38
7 0.087 0.340 0.153- 4 2.33 21 2.33 5 2.37 3 2.52
8 0.172 0.415 0.377- 3 2.32 6 2.35 22 2.41 4 2.44
9 0.819 0.548 0.530- 27 2.30 11 2.35 24 2.47
10 0.779 0.245 0.881- 28 2.34 5 2.37 12 2.40 31 2.53
11 0.053 0.501 0.641- 25 2.34 16 2.35 9 2.35 6 2.38
12 0.035 0.208 0.772- 26 2.35 10 2.40 15 2.52
13 0.894 0.313 0.609- 31 2.33 2 2.36 6 2.36 15 2.39
14 0.861 0.440 0.941- 16 2.33 1 2.33 32 2.34 5 2.38
15 0.153 0.326 0.729- 29 2.36 16 2.39 13 2.39 26 2.47 12 2.52
16 0.109 0.436 0.817- 14 2.33 11 2.35 30 2.37 15 2.39
17 0.388 0.524 0.111- 3 2.36 30 2.38 19 2.40
18 0.376 0.241 0.437- 20 2.32 29 2.35 4 2.38
19 0.627 0.460 0.194- 24 2.35 1 2.37 17 2.40 23 2.40
20 0.622 0.293 0.355- 18 2.32 23 2.33 2 2.34
21 0.338 0.336 0.032- 7 2.33 30 2.37 23 2.37 26 2.39
22 0.420 0.430 0.510- 25 2.30 24 2.33 29 2.35 8 2.41
23 0.590 0.340 0.159- 5 2.33 20 2.33 21 2.37 19 2.40
24 0.677 0.458 0.408- 22 2.33 6 2.34 19 2.35 9 2.47
25 0.299 0.536 0.530- 36 1.76 22 2.30 11 2.34 27 2.65
26 0.274 0.248 0.887- 12 2.35 21 2.39 28 2.39 15 2.47
27 0.590 0.525 0.660- 36 1.72 9 2.30 32 2.47 25 2.65
28 0.526 0.210 0.777- 10 2.34 26 2.39 31 2.51
29 0.398 0.321 0.597- 22 2.35 18 2.35 15 2.36 31 2.36
30 0.358 0.446 0.945- 32 2.32 16 2.37 21 2.37 17 2.38
31 0.644 0.326 0.729- 13 2.33 29 2.36 32 2.41 28 2.51 10 2.53
32 0.605 0.436 0.822- 30 2.32 14 2.34 31 2.41 27 2.47
33 0.674 0.686 0.709-
34 0.637 0.676 0.536-
35 0.420 0.634 0.586- 36 1.04
36 0.438 0.586 0.623- 35 1.04 27 1.72 25 1.76
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 2.5659458966
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 19.6631000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The overall configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1632.9616
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 19.663100000 0.000000000 0.000000000 0.050856681 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 19.663100000 10.837260000 0.130495491 0.050856681 0.092274246
position of ions in fractional coordinates (direct lattice)
0.878652550 0.512573090 0.109982330
0.874970560 0.242317780 0.433573750
0.140655790 0.465174610 0.184783270
0.125043780 0.292848620 0.347455290
0.832320370 0.330213070 0.030320850
0.927998230 0.418341850 0.506775570
0.086952080 0.340140340 0.152648220
0.172292370 0.414657890 0.376535740
0.819025970 0.548430760 0.529828510
0.778982750 0.244578500 0.881356560
0.052728390 0.500834360 0.640544630
0.034615400 0.208393370 0.772184120
0.894000770 0.312854580 0.608701680
0.860801230 0.440104730 0.940532590
0.153482380 0.325716090 0.728866060
0.109349220 0.435551580 0.817342010
0.387778830 0.524193790 0.110523460
0.375581620 0.241395550 0.436568230
0.627454590 0.460071230 0.193875420
0.622105170 0.292797970 0.354619720
0.338091620 0.335780570 0.032167480
0.419921510 0.429835980 0.510380660
0.590238280 0.340210810 0.158569390
0.677111020 0.458176820 0.407648290
0.299069400 0.536406320 0.530291010
0.273670410 0.248163610 0.886665140
0.589825790 0.524933190 0.660271220
0.526163160 0.210051110 0.777243190
0.397933060 0.320956460 0.597406060
0.358445090 0.445949510 0.944814280
0.643506380 0.326078370 0.728888660
0.605439660 0.436370170 0.821694490
0.674489770 0.685599590 0.708992220
0.636553110 0.675584630 0.535813660
0.420128130 0.634231950 0.585993570
0.437533470 0.585983980 0.622827300
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: 2 1 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.065247746 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.050856681 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000
Length of vectors
0.065247746 0.050856681 0.046137123
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.065248 0.000000 0.000000 1.000000
0.000000 0.000000 0.046137 1.000000
0.065248 0.000000 0.046137 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 106
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 = 207360
max r-space proj IRMAX = 2432 max aug-charges IRDMAX= 4445
dimension x,y,z NGX = 40 NGY = 96 NGZ = 54
dimension x,y,z NGXF= 80 NGYF= 192 NGZF= 108
support grid NGXF= 80 NGYF= 192 NGZF= 108
ions per type = 32 3 1
NGX,Y,Z is equivalent to a cutoff of 8.68, 8.12, 8.28 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.23, 16.57 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 12.50 32.07 17.67*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 627.1 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.134E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 1.00 14.00
Ionic Valenz
ZVAL = 4.00 1.00 5.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.32 0.75
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 136.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.24E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 45.36 306.10
Fermi-wavevector in a.u.,A,eV,Ry = 0.714928 1.351019 6.954243 0.511122
Thomas-Fermi vector in A = 1.802956
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 38
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1632.96
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 19.663100000 0.000000000 0.000000000 0.050856681 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 19.663100000 10.837260000 0.130495491 0.050856681 0.092274246
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.06524775 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.04613712 0.250
0.06524775 0.00000000 0.04613712 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.50000000 0.250
0.50000000 0.00000000 0.50000000 0.250
position of ions in fractional coordinates (direct lattice)
0.87865255 0.51257309 0.10998233
0.87497056 0.24231778 0.43357375
0.14065579 0.46517461 0.18478327
0.12504378 0.29284862 0.34745529
0.83232037 0.33021307 0.03032085
0.92799823 0.41834185 0.50677557
0.08695208 0.34014034 0.15264822
0.17229237 0.41465789 0.37653574
0.81902597 0.54843076 0.52982851
0.77898275 0.24457850 0.88135656
0.05272839 0.50083436 0.64054463
0.03461540 0.20839337 0.77218412
0.89400077 0.31285458 0.60870168
0.86080123 0.44010473 0.94053259
0.15348238 0.32571609 0.72886606
0.10934922 0.43555158 0.81734201
0.38777883 0.52419379 0.11052346
0.37558162 0.24139555 0.43656823
0.62745459 0.46007123 0.19387542
0.62210517 0.29279797 0.35461972
0.33809162 0.33578057 0.03216748
0.41992151 0.42983598 0.51038066
0.59023828 0.34021081 0.15856939
0.67711102 0.45817682 0.40764829
0.29906940 0.53640632 0.53029101
0.27367041 0.24816361 0.88666514
0.58982579 0.52493319 0.66027122
0.52616316 0.21005111 0.77724319
0.39793306 0.32095646 0.59740606
0.35844509 0.44594951 0.94481428
0.64350638 0.32607837 0.72888866
0.60543966 0.43637017 0.82169449
0.67448977 0.68559959 0.70899222
0.63655311 0.67558463 0.53581366
0.42012813 0.63423195 0.58599357
0.43753347 0.58598398 0.62282730
position of ions in cartesian coordinates (Angst):
6.73320236 10.07877593 1.19190711
6.70498690 4.76471874 4.69875146
1.07785938 9.14677487 2.00254434
0.95822299 5.75831170 3.76546332
6.37815423 6.49301262 0.32859493
7.11134324 8.22589763 5.49205861
0.66632248 6.68821352 1.65428845
1.32029366 8.15345956 4.08061571
6.27627791 10.78384888 5.74188932
5.96942271 4.80917150 9.55149019
0.40406293 9.84795610 6.94174870
0.26526127 4.09765967 8.36836008
6.85081730 6.15169089 6.59665837
6.59640591 8.65382332 10.19279622
1.17615083 6.40458805 7.89891100
0.83795401 8.56429427 8.85774787
2.97158795 10.30727491 1.19777147
2.87811951 4.74658484 4.73120342
4.80824727 9.04642660 2.10107833
4.76725413 5.75731576 3.84310611
2.59082989 6.60248693 0.34860734
3.21790052 8.45190786 5.53112791
4.52305496 6.68959918 1.71845771
5.18876946 9.00917663 4.41779051
2.29179872 10.54741111 5.74690155
2.09716372 4.87966588 9.60902066
4.51989401 10.32181381 7.15553088
4.03204091 4.13025598 8.42318653
3.04940083 6.31099897 6.47424480
2.74680057 8.76874981 10.23919800
4.93125374 6.41171160 7.89915592
4.63954466 8.58039029 8.90491683
5.16868256 13.48101330 7.68353303
4.87797014 13.28408814 5.80675194
3.21948387 12.47096626 6.35056468
3.35286273 11.52226160 6.74974139
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 29735
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 29568
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 29692
k-point 4 : 0.5000 0.0000 0.5000 plane waves: 29632
maximum and minimum number of plane-waves per node : 29735 29568
maximum number of plane-waves: 29735
maximum index in each direction:
IXMAX= 12 IYMAX= 32 IZMAX= 17
IXMIN= -12 IYMIN= -32 IZMIN= -18
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 140 to avoid them
WARNING: aliasing errors must be expected set NGZ to 72 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 357750. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3911. kBytes
fftplans : 29182. kBytes
grid : 90808. kBytes
one-center: 221. kBytes
wavefun : 203628. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 65 NGZ = 35
(NGX = 80 NGY =192 NGZ =108)
gives a total of 56875 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 136.0000000 magnetization 36.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2310
Maximum index for augmentation-charges 2072 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.151
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 4x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.5789675E+03 (-0.3890293E+04)
number of electron 136.0000000 magnetization 36.0000000
augmentation part 136.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8749.41877177
-Hartree energ DENC = -11894.20981435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -270.47651632
PAW double counting = 3027.27271826 -2465.30175395
entropy T*S EENTRO = -0.01664023
eigenvalues EBANDS = -192.56629890
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 578.96750977 eV
energy without entropy = 578.98415000 energy(sigma->0) = 578.97305651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2292
total energy-change (2. order) :-0.6754819E+03 (-0.6408837E+03)
number of electron 136.0000000 magnetization 36.0000000
augmentation part 136.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8749.41877177
-Hartree energ DENC = -11894.20981435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -270.47651632
PAW double counting = 3027.27271826 -2465.30175395
entropy T*S EENTRO = -0.00953819
eigenvalues EBANDS = -868.05533783
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.51442712 eV
energy without entropy = -96.50488893 energy(sigma->0) = -96.51124772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.7047228E+02 (-0.6863513E+02)
number of electron 136.0000000 magnetization 36.0000000
augmentation part 136.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8749.41877177
-Hartree energ DENC = -11894.20981435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -270.47651632
PAW double counting = 3027.27271826 -2465.30175395
entropy T*S EENTRO = -0.00360545
eigenvalues EBANDS = -938.53355483
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -166.98671138 eV
energy without entropy = -166.98310593 energy(sigma->0) = -166.98550956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2320
total energy-change (2. order) :-0.3005664E+01 (-0.2986064E+01)
number of electron 136.0000000 magnetization 36.0000000
augmentation part 136.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8749.41877177
-Hartree energ DENC = -11894.20981435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -270.47651632
PAW double counting = 3027.27271826 -2465.30175395
entropy T*S EENTRO = 0.00243492
eigenvalues EBANDS = -941.54525962
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.99237580 eV
energy without entropy = -169.99481072 energy(sigma->0) = -169.99318744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2400
total energy-change (2. order) :-0.1313937E+00 (-0.1313074E+00)
number of electron 135.9999986 magnetization 31.5518995
augmentation part -7.3600492 magnetization 25.5292232
Broyden mixing:
rms(total) = 0.25470E+01 rms(broyden)= 0.25468E+01
rms(prec ) = 0.26634E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8749.41877177
-Hartree energ DENC = -11894.20981435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -270.47651632
PAW double counting = 3027.27271826 -2465.30175395
entropy T*S EENTRO = 0.00268965
eigenvalues EBANDS = -941.67690803
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.12376949 eV
energy without entropy = -170.12645913 energy(sigma->0) = -170.12466604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.2408284E+02 (-0.5484583E+01)
number of electron 135.9999985 magnetization 26.7560019
augmentation part -7.3697038 magnetization 20.2207530
Broyden mixing:
rms(total) = 0.15750E+01 rms(broyden)= 0.15750E+01
rms(prec ) = 0.16398E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9753
0.9753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8749.41877177
-Hartree energ DENC = -11981.97408217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.33392516
PAW double counting = 6065.58677144 -5505.33419212
entropy T*S EENTRO = 0.00287823
eigenvalues EBANDS = -846.25419951
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -146.04093403 eV
energy without entropy = -146.04381226 energy(sigma->0) = -146.04189344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.2118985E+01 (-0.1947956E+01)
number of electron 135.9999983 magnetization 23.0280301
augmentation part -7.4423910 magnetization 16.4077730
Broyden mixing:
rms(total) = 0.10593E+01 rms(broyden)= 0.10591E+01
rms(prec ) = 0.10994E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1267
1.5620 0.6915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8749.41877177
-Hartree energ DENC = -12048.55667142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -247.72886691
PAW double counting = 9588.70775656 -9029.70950479
entropy T*S EENTRO = 0.00811394
eigenvalues EBANDS = -780.90859206
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.92194942 eV
energy without entropy = -143.93006337 energy(sigma->0) = -143.92465407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2148
total energy-change (2. order) :-0.8023833E+00 (-0.2936929E+00)
number of electron 135.9999983 magnetization 18.3790397
augmentation part -7.4013732 magnetization 12.0660749
Broyden mixing:
rms(total) = 0.70286E+00 rms(broyden)= 0.70285E+00
rms(prec ) = 0.71790E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2780
2.2048 1.0055 0.6236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8749.41877177
-Hartree energ DENC = -12083.43786343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -247.49063964
PAW double counting = 11722.00517134 -11163.56428097
entropy T*S EENTRO = 0.00531427
eigenvalues EBANDS = -746.50784953
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -144.72433271 eV
energy without entropy = -144.72964698 energy(sigma->0) = -144.72610413
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2232
total energy-change (2. order) :-0.3845939E+01 (-0.3226948E+00)
number of electron 135.9999984 magnetization 16.3563669
augmentation part -7.3195486 magnetization 10.6081895
Broyden mixing:
rms(total) = 0.52230E+00 rms(broyden)= 0.52224E+00
rms(prec ) = 0.53372E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2128
2.4817 1.0323 0.6686 0.6686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8749.41877177
-Hartree energ DENC = -12114.53654883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -248.67292595
PAW double counting = 13279.64087204 -12721.39094714
entropy T*S EENTRO = -0.00063424
eigenvalues EBANDS = -717.87590307
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -148.57027194 eV
energy without entropy = -148.56963770 energy(sigma->0) = -148.57006053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.3150787E+01 (-0.8622231E-01)
number of electron 135.9999984 magnetization 12.0193114
augmentation part -7.3013889 magnetization 6.6455207
Broyden mixing:
rms(total) = 0.43322E+00 rms(broyden)= 0.43321E+00
rms(prec ) = 0.43968E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2385
2.6428 1.1066 1.1066 0.7396 0.5970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8749.41877177
-Hartree energ DENC = -12127.99744745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -250.14895949
PAW double counting = 13551.34862522 -12993.22354268
entropy T*S EENTRO = -0.00532521
eigenvalues EBANDS = -705.96022467
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -151.72105902 eV
energy without entropy = -151.71573381 energy(sigma->0) = -151.71928395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1996
total energy-change (2. order) :-0.7359270E+01 (-0.5430842E+00)
number of electron 135.9999983 magnetization 7.9913827
augmentation part -7.3192566 magnetization 3.6031728
Broyden mixing:
rms(total) = 0.34919E+00 rms(broyden)= 0.34914E+00
rms(prec ) = 0.36487E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4849
3.8370 2.0291 0.8887 0.8887 0.6767 0.5892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8749.41877177
-Hartree energ DENC = -12146.04207725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.96219506
PAW double counting = 13613.56661239 -13055.20552038
entropy T*S EENTRO = 0.00750546
eigenvalues EBANDS = -691.71046948
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -159.08032907 eV
energy without entropy = -159.08783453 energy(sigma->0) = -159.08283089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1934
total energy-change (2. order) :-0.6320274E+01 (-0.4506805E+00)
number of electron 135.9999983 magnetization 6.1840126
augmentation part -7.3242576 magnetization 2.4002255
Broyden mixing:
rms(total) = 0.26051E+00 rms(broyden)= 0.26049E+00
rms(prec ) = 0.28326E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5757
4.7454 2.3603 0.9208 0.9208 0.8495 0.6007 0.6323
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8749.41877177
-Hartree energ DENC = -12150.44683303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.01602583
PAW double counting = 13365.49792615 -12806.95936173
entropy T*S EENTRO = 0.02276789
eigenvalues EBANDS = -689.76489145
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.40060274 eV
energy without entropy = -165.42337063 energy(sigma->0) = -165.40819204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2036
total energy-change (2. order) :-0.3488180E+01 (-0.3175031E+00)
number of electron 135.9999983 magnetization 5.2043551
augmentation part -7.3030273 magnetization 1.9059038
Broyden mixing:
rms(total) = 0.14696E+00 rms(broyden)= 0.14694E+00
rms(prec ) = 0.16598E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6205
5.3900 2.5327 1.0183 1.0183 0.8959 0.8959 0.6063 0.6063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8749.41877177
-Hartree energ DENC = -12142.77135839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -260.63399780
PAW double counting = 12992.05383294 -12433.36006638
entropy T*S EENTRO = 0.00333057
eigenvalues EBANDS = -698.44633932
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.88878313 eV
energy without entropy = -168.89211370 energy(sigma->0) = -168.88989332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2086
total energy-change (2. order) :-0.1313539E+01 (-0.1240247E+00)
number of electron 135.9999983 magnetization 3.8660961
augmentation part -7.2888045 magnetization 1.0210248
Broyden mixing:
rms(total) = 0.10777E+00 rms(broyden)= 0.10773E+00
rms(prec ) = 0.12403E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7196
6.3446 2.6324 1.7367 0.9578 0.9578 0.8127 0.8127 0.6110 0.6110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8749.41877177
-Hartree energ DENC = -12132.73853877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -261.68417412
PAW double counting = 12812.56472052 -12253.82852657
entropy T*S EENTRO = 0.00872415
eigenvalues EBANDS = -708.79034283
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.20232237 eV
energy without entropy = -170.21104651 energy(sigma->0) = -170.20523041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2070
total energy-change (2. order) :-0.1002217E+01 (-0.8324942E-01)
number of electron 135.9999983 magnetization 3.1673351
augmentation part -7.2940648 magnetization 0.8054786
Broyden mixing:
rms(total) = 0.73739E-01 rms(broyden)= 0.73728E-01
rms(prec ) = 0.84264E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7747
7.2543 2.3944 2.3944 0.9969 0.9969 0.9141 0.9141 0.6335 0.6335 0.6154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8749.41877177
-Hartree energ DENC = -12119.29623887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -262.68888476
PAW double counting = 12751.71416304 -12192.95423100
entropy T*S EENTRO = 0.02298562
eigenvalues EBANDS = -722.26814886
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -171.20453958 eV
energy without entropy = -171.22752520 energy(sigma->0) = -171.21220145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) :-0.3938193E+00 (-0.2395198E-01)
number of electron 135.9999983 magnetization 2.8772108
augmentation part -7.2963857 magnetization 0.7272314
Broyden mixing:
rms(total) = 0.57373E-01 rms(broyden)= 0.57364E-01
rms(prec ) = 0.69356E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7340
7.5034 2.5164 2.5164 1.0310 1.0310 0.9263 0.9263 0.8259 0.5959 0.6004
0.6004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8749.41877177
-Hartree energ DENC = -12114.04272519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -263.04147485
PAW double counting = 12793.91494465 -12235.17001423
entropy T*S EENTRO = 0.02752694
eigenvalues EBANDS = -727.55243144
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -171.59835886 eV
energy without entropy = -171.62588580 energy(sigma->0) = -171.60753451
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2302
total energy-change (2. order) :-0.1466313E+00 (-0.7232381E-02)
number of electron 135.9999983 magnetization 2.5129287
augmentation part -7.2986413 magnetization 0.4800282
Broyden mixing:
rms(total) = 0.41095E-01 rms(broyden)= 0.41086E-01
rms(prec ) = 0.53098E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7519
7.9672 2.6781 2.6781 1.0091 1.0091 1.1744 0.9551 0.9551 0.7483 0.6050
0.6215 0.6215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8749.41877177
-Hartree energ DENC = -12108.93281251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -263.25071854
PAW double counting = 12786.95899949 -12228.22630387
entropy T*S EENTRO = 0.02930016
eigenvalues EBANDS = -732.58927019
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -171.74499021 eV
energy without entropy = -171.77429037 energy(sigma->0) = -171.75475693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.1732969E+00 (-0.7554330E-02)
number of electron 135.9999983 magnetization 2.3656378
augmentation part -7.3034362 magnetization 0.4583362
Broyden mixing:
rms(total) = 0.37633E-01 rms(broyden)= 0.37619E-01
rms(prec ) = 0.48056E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7381
8.1058 2.6770 2.6770 1.7403 1.0298 1.0298 1.0795 0.8702 0.8702 0.5886
0.5886 0.6808 0.6571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8749.41877177
-Hartree energ DENC = -12101.94481807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -263.51339909
PAW double counting = 12772.83588232 -12214.11156582
entropy T*S EENTRO = 0.02957975
eigenvalues EBANDS = -739.47978150
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -171.91828715 eV
energy without entropy = -171.94786690 energy(sigma->0) = -171.92814707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.1503638E+00 (-0.6465533E-02)
number of electron 135.9999983 magnetization 2.2110743
augmentation part -7.3046755 magnetization 0.3470753
Broyden mixing:
rms(total) = 0.34559E-01 rms(broyden)= 0.34548E-01
rms(prec ) = 0.44116E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6611
8.0878 2.6904 2.6904 1.9007 1.0407 1.0407 1.1757 0.8534 0.8534 0.6916
0.6427 0.5791 0.5047 0.5047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8749.41877177
-Hartree energ DENC = -12097.60910584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -263.70269734
PAW double counting = 12764.54132136 -12205.82204297
entropy T*S EENTRO = 0.02974116
eigenvalues EBANDS = -743.77168261
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.06865099 eV
energy without entropy = -172.09839215 energy(sigma->0) = -172.07856471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2184
total energy-change (2. order) :-0.1616888E+00 (-0.8518443E-02)
number of electron 135.9999983 magnetization 1.9889675
augmentation part -7.3043849 magnetization 0.1870992
Broyden mixing:
rms(total) = 0.23340E-01 rms(broyden)= 0.23322E-01
rms(prec ) = 0.31322E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8284
8.1484 4.1195 3.0331 2.2668 1.8259 1.0250 1.0250 0.9654 0.9654 0.7945
0.6957 0.6957 0.5997 0.5997 0.6657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8749.41877177
-Hartree energ DENC = -12091.02645023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -263.95728067
PAW double counting = 12739.53132434 -12180.81479271
entropy T*S EENTRO = 0.02910128
eigenvalues EBANDS = -750.25805704
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.23033977 eV
energy without entropy = -172.25944105 energy(sigma->0) = -172.24004020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2280
total energy-change (2. order) :-0.2419677E+00 (-0.1530237E-01)
number of electron 135.9999983 magnetization 1.9414088
augmentation part -7.3049100 magnetization 0.2365433
Broyden mixing:
rms(total) = 0.24605E-01 rms(broyden)= 0.24573E-01
rms(prec ) = 0.27555E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7642
8.2992 3.6809 3.2190 2.0840 2.0840 1.0408 1.0408 1.0177 1.0177 0.8217
0.8217 0.7323 0.6510 0.5984 0.5984 0.5203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8749.41877177
-Hartree energ DENC = -12083.21587897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.28397074
PAW double counting = 12728.27893874 -12169.56280351
entropy T*S EENTRO = 0.02697754
eigenvalues EBANDS = -757.98138575
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.47230745 eV
energy without entropy = -172.49928499 energy(sigma->0) = -172.48129997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) :-0.1443648E-01 (-0.7082741E-02)
number of electron 135.9999983 magnetization 1.9536557
augmentation part -7.3041957 magnetization 0.2705070
Broyden mixing:
rms(total) = 0.32030E-01 rms(broyden)= 0.32022E-01
rms(prec ) = 0.40127E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6552
8.3444 3.3508 3.3508 1.9229 1.9229 1.0360 1.0360 1.0128 1.0128 0.8200
0.8200 0.6812 0.6812 0.6004 0.6004 0.5735 0.3720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8749.41877177
-Hartree energ DENC = -12084.15842159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.26365862
PAW double counting = 12742.25273295 -12183.53772197
entropy T*S EENTRO = 0.02641950
eigenvalues EBANDS = -757.07190946
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.48674393 eV
energy without entropy = -172.51316344 energy(sigma->0) = -172.49555043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2244
total energy-change (2. order) : 0.1846448E-01 (-0.6113353E-03)
number of electron 135.9999983 magnetization 1.9723636
augmentation part -7.3045462 magnetization 0.2775681
Broyden mixing:
rms(total) = 0.31621E-01 rms(broyden)= 0.31621E-01
rms(prec ) = 0.39562E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6015
8.3486 3.2972 3.2972 1.8982 1.8982 0.9108 1.0337 1.0337 1.0493 1.0493
0.8368 0.8368 0.6647 0.6132 0.6132 0.6347 0.5645 0.2474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8749.41877177
-Hartree energ DENC = -12084.72635697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.24045862
PAW double counting = 12742.81165274 -12184.09685536
entropy T*S EENTRO = 0.02669431
eigenvalues EBANDS = -756.50877081
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.46827945 eV
energy without entropy = -172.49497377 energy(sigma->0) = -172.47717756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2232
total energy-change (2. order) : 0.3114010E-01 (-0.8221366E-02)
number of electron 135.9999983 magnetization 1.9886717
augmentation part -7.3057528 magnetization 0.2630530
Broyden mixing:
rms(total) = 0.25392E-01 rms(broyden)= 0.25389E-01
rms(prec ) = 0.30614E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6091
8.3542 3.4934 2.8934 1.8679 2.1450 1.7090 1.0275 1.0275 1.1296 1.1296
0.8033 0.8033 0.7615 0.6564 0.5965 0.5965 0.5561 0.5561 0.4658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8749.41877177
-Hartree energ DENC = -12085.63083878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.21421396
PAW double counting = 12737.63169321 -12178.91677044
entropy T*S EENTRO = 0.02747165
eigenvalues EBANDS = -755.60029628
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.43713935 eV
energy without entropy = -172.46461100 energy(sigma->0) = -172.44629657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) : 0.3082417E-01 (-0.1575936E-01)
number of electron 135.9999983 magnetization 1.9557211
augmentation part -7.3064436 magnetization 0.2038258
Broyden mixing:
rms(total) = 0.21103E-01 rms(broyden)= 0.21098E-01
rms(prec ) = 0.24898E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6302
8.3870 3.5600 2.5293 2.7262 2.4323 1.5903 1.2736 1.2736 1.0057 1.0057
0.7967 0.7967 0.8697 0.8697 0.6407 0.6407 0.6045 0.6045 0.5174 0.4796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8749.41877177
-Hartree energ DENC = -12086.62840123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.18721822
PAW double counting = 12729.33947149 -12170.62632712
entropy T*S EENTRO = 0.02812657
eigenvalues EBANDS = -754.59778193
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.40631518 eV
energy without entropy = -172.43444176 energy(sigma->0) = -172.41569071
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.1541392E+00 (-0.1254492E+00)
number of electron 135.9999983 magnetization 1.9654927
augmentation part -7.3078789 magnetization 0.1861963
Broyden mixing:
rms(total) = 0.18054E-01 rms(broyden)= 0.18039E-01
rms(prec ) = 0.20111E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6678
8.4795 3.3695 2.8571 2.8571 2.3596 2.3596 2.1235 1.0253 1.0253 1.1139
0.8855 0.8855 0.7601 0.7601 0.6045 0.6045 0.6718 0.6718 0.5922 0.5922
0.4250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8749.41877177
-Hartree energ DENC = -12087.35776294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.08027287
PAW double counting = 12717.62614308 -12158.91133526
entropy T*S EENTRO = 0.02897307
eigenvalues EBANDS = -753.82373628
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.25217594 eV
energy without entropy = -172.28114901 energy(sigma->0) = -172.26183363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.2214460E+00 (-0.1540503E-01)
number of electron 135.9999983 magnetization 1.9841871
augmentation part -7.3077340 magnetization 0.1871808
Broyden mixing:
rms(total) = 0.18838E-01 rms(broyden)= 0.18825E-01
rms(prec ) = 0.20873E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6232
8.4777 3.7590 2.8198 2.8198 2.3185 2.3185 2.2535 1.0297 1.0297 1.0954
0.8914 0.8914 0.7245 0.7245 0.6805 0.6805 0.5904 0.5904 0.5688 0.5688
0.4384 0.4384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8749.41877177
-Hartree energ DENC = -12089.41016049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -263.86436489
PAW double counting = 12712.52418477 -12153.81222907
entropy T*S EENTRO = 0.02912099
eigenvalues EBANDS = -751.76309655
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.03072999 eV
energy without entropy = -172.05985098 energy(sigma->0) = -172.04043699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2192
total energy-change (2. order) : 0.1057686E+00 (-0.2343372E-02)
number of electron 135.9999983 magnetization 1.9692196
augmentation part -7.3064260 magnetization 0.1647350
Broyden mixing:
rms(total) = 0.21914E-01 rms(broyden)= 0.21906E-01
rms(prec ) = 0.24121E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5542
8.4778 3.7519 2.8163 2.8163 2.3253 2.3253 2.2564 1.0298 1.0298 1.0944
0.8931 0.8931 0.7243 0.7243 0.6809 0.6809 0.5905 0.5905 0.5703 0.5703
0.4433 0.4433 0.0174
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8749.41877177
-Hartree energ DENC = -12090.44465851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -263.75774186
PAW double counting = 12710.54854979 -12151.83568247
entropy T*S EENTRO = 0.02908821
eigenvalues EBANDS = -750.73033178
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -171.92496137 eV
energy without entropy = -171.95404958 energy(sigma->0) = -171.93465744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.5889113E-01 (-0.2521889E-03)
number of electron 135.9999983 magnetization 1.8571083
augmentation part -7.3059324 magnetization 0.0577177
Broyden mixing:
rms(total) = 0.22315E-01 rms(broyden)= 0.22314E-01
rms(prec ) = 0.24274E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5779
8.5178 3.7165 2.7508 2.7508 1.7861 1.7861 2.2970 2.2970 1.0263 1.0263
1.0286 0.9159 0.9159 0.7868 0.7868 0.7629 0.7629 0.5857 0.5857 0.6227
0.6227 0.5944 0.5223 0.4226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8749.41877177
-Hartree energ DENC = -12089.78538643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -263.82269636
PAW double counting = 12707.31968358 -12148.60768968
entropy T*S EENTRO = 0.02905178
eigenvalues EBANDS = -751.38263065
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -171.98385250 eV
energy without entropy = -172.01290428 energy(sigma->0) = -171.99353643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 2052
total energy-change (2. order) :-0.4739363E+00 (-0.1903668E-01)
number of electron 135.9999983 magnetization 1.7778366
augmentation part -7.3053286 magnetization 0.0260993
Broyden mixing:
rms(total) = 0.24455E-01 rms(broyden)= 0.24444E-01
rms(prec ) = 0.25257E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6422
8.8095 5.8260 2.8204 2.8204 1.8640 1.8640 2.2676 1.8159 1.0769 1.0769
1.0028 1.0028 0.9644 0.9111 0.9111 0.5625 0.5625 0.7085 0.7085 0.6184
0.6184 0.6262 0.5895 0.5895 0.4374
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8749.41877177
-Hartree energ DENC = -12084.20231423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.30574537
PAW double counting = 12705.64686599 -12146.94274569
entropy T*S EENTRO = 0.02876960
eigenvalues EBANDS = -756.94843439
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.45778884 eV
energy without entropy = -172.48655844 energy(sigma->0) = -172.46737871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.2334667E+00 (-0.5506499E-01)
number of electron 135.9999983 magnetization 1.7542836
augmentation part -7.3041557 magnetization 0.0844244
Broyden mixing:
rms(total) = 0.26778E-01 rms(broyden)= 0.26750E-01
rms(prec ) = 0.30758E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6327
9.0044 6.5213 2.8399 2.8399 1.9263 1.9263 2.0753 1.9281 1.0406 1.0406
0.9583 0.9583 1.0183 1.0183 0.8838 0.6272 0.6272 0.7137 0.7137 0.6281
0.6281 0.6183 0.5791 0.5791 0.4329 0.3245
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8749.41877177
-Hartree energ DENC = -12080.41084946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.50222683
PAW double counting = 12709.25546447 -12150.55179000
entropy T*S EENTRO = 0.02641849
eigenvalues EBANDS = -760.77408746
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.69125553 eV
energy without entropy = -172.71767402 energy(sigma->0) = -172.70006170
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) : 0.2375721E-01 (-0.2524229E-01)
number of electron 135.9999983 magnetization 1.7295098
augmentation part -7.3081886 magnetization 0.0569393
Broyden mixing:
rms(total) = 0.16857E-01 rms(broyden)= 0.16841E-01
rms(prec ) = 0.18949E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6054
9.1596 6.8355 2.9362 2.9362 1.9221 1.9221 2.2436 1.8086 1.0452 1.0452
0.9365 0.9365 1.0002 1.0002 0.9036 0.6189 0.6189 0.7109 0.7109 0.6409
0.6409 0.6006 0.6006 0.5346 0.4431 0.2968 0.2968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8749.41877177
-Hartree energ DENC = -12079.00255022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.52059847
PAW double counting = 12708.26818574 -12149.56246562
entropy T*S EENTRO = 0.02671198
eigenvalues EBANDS = -762.14259699
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.66749832 eV
energy without entropy = -172.69421030 energy(sigma->0) = -172.67640232
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 2232
total energy-change (2. order) :-0.5676382E-01 (-0.2094605E-01)
number of electron 135.9999983 magnetization 1.7346146
augmentation part -7.3056760 magnetization 0.1258539
Broyden mixing:
rms(total) = 0.26764E-01 rms(broyden)= 0.26752E-01
rms(prec ) = 0.30182E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5468
9.1167 6.7437 2.9132 2.9132 1.9177 1.9177 2.2795 1.7880 1.0425 1.0425
0.9407 0.9407 1.0123 1.0123 0.8987 0.6206 0.6206 0.7144 0.7144 0.6330
0.6330 0.6080 0.6080 0.5245 0.4467 0.0844 0.3114 0.3114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8749.41877177
-Hartree energ DENC = -12077.76567164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.55202841
PAW double counting = 12708.97091100 -12150.26442958
entropy T*S EENTRO = 0.02502439
eigenvalues EBANDS = -763.40388316
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.72426215 eV
energy without entropy = -172.74928654 energy(sigma->0) = -172.73260361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1926
total energy-change (2. order) : 0.7076845E-02 (-0.2013070E-02)
number of electron 135.9999983 magnetization 1.7406054
augmentation part -7.3067546 magnetization 0.1186258
Broyden mixing:
rms(total) = 0.23601E-01 rms(broyden)= 0.23600E-01
rms(prec ) = 0.26465E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4961
9.1184 6.7481 2.9119 2.9119 1.9184 1.9184 2.2826 1.7874 1.0421 1.0421
0.9415 0.9415 1.0128 1.0128 0.8987 0.6214 0.6214 0.7145 0.7145 0.6324
0.6324 0.6092 0.6092 0.5209 0.4480 0.0708 0.0708 0.3159 0.3159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8749.41877177
-Hartree energ DENC = -12078.03897837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.54675660
PAW double counting = 12709.55595367 -12150.84974892
entropy T*S EENTRO = 0.02538636
eigenvalues EBANDS = -763.12885670
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.71718530 eV
energy without entropy = -172.74257166 energy(sigma->0) = -172.72564742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 2068
total energy-change (2. order) : 0.2958616E-01 (-0.1606329E-01)
number of electron 135.9999983 magnetization 1.7414888
augmentation part -7.3082106 magnetization 0.0879814
Broyden mixing:
rms(total) = 0.15911E-01 rms(broyden)= 0.15907E-01
rms(prec ) = 0.17161E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4766
9.1155 6.7465 2.9429 2.9429 1.8992 1.8992 2.2351 1.8062 1.0452 1.0452
0.9479 0.9479 1.0067 1.0067 0.3219 0.9004 0.6222 0.6222 0.7157 0.7157
0.6480 0.6111 0.6111 0.6114 0.5077 0.4557 0.3647 0.3647 0.3187 0.3187
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8749.41877177
-Hartree energ DENC = -12078.46423810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.53763047
PAW double counting = 12707.23738098 -12148.53196428
entropy T*S EENTRO = 0.02628490
eigenvalues EBANDS = -762.68324742
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.68759914 eV
energy without entropy = -172.71388404 energy(sigma->0) = -172.69636077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 2200
total energy-change (2. order) : 0.2182870E-01 (-0.4221663E-02)
number of electron 135.9999983 magnetization 1.7503264
augmentation part -7.3078767 magnetization 0.0837347
Broyden mixing:
rms(total) = 0.14552E-01 rms(broyden)= 0.14551E-01
rms(prec ) = 0.15678E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4792
9.1026 6.7903 2.9497 2.9497 1.8037 1.8037 1.9577 1.9577 0.5346 1.0406
1.0406 1.0575 1.0575 0.9486 0.9486 0.7507 0.7507 0.8989 0.7059 0.7059
0.6983 0.6983 0.6685 0.6685 0.5925 0.5925 0.5713 0.4291 0.4506 0.4506
0.2789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8749.41877177
-Hartree energ DENC = -12078.81075219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.52952387
PAW double counting = 12702.69320392 -12143.98866011
entropy T*S EENTRO = 0.02676965
eigenvalues EBANDS = -762.32262310
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.66577044 eV
energy without entropy = -172.69254009 energy(sigma->0) = -172.67469366
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 2184
total energy-change (2. order) : 0.6417127E-01 (-0.1170755E-01)
number of electron 135.9999983 magnetization 1.7616640
augmentation part -7.3068432 magnetization 0.0669981
Broyden mixing:
rms(total) = 0.17932E-01 rms(broyden)= 0.17927E-01
rms(prec ) = 0.20971E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4669
9.0672 6.6407 2.8308 2.8308 1.8054 1.8054 2.0381 2.0381 1.1445 1.1445
1.2403 1.2403 1.0189 1.0189 0.5629 0.6759 0.6759 0.7633 0.7633 0.8182
0.7657 0.7657 0.6421 0.6421 0.5247 0.5247 0.6079 0.6079 0.5492 0.4955
0.4052 0.2865
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8749.41877177
-Hartree energ DENC = -12080.05801758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.47959965
PAW double counting = 12694.89235730 -12136.19006614
entropy T*S EENTRO = 0.02767339
eigenvalues EBANDS = -761.05976175
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.60159917 eV
energy without entropy = -172.62927256 energy(sigma->0) = -172.61082364
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 2052
total energy-change (2. order) : 0.7620986E-01 (-0.1158128E-01)
number of electron 135.9999983 magnetization 1.7573202
augmentation part -7.3056282 magnetization 0.0430565
Broyden mixing:
rms(total) = 0.20983E-01 rms(broyden)= 0.20976E-01
rms(prec ) = 0.24351E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4607
9.0792 6.7378 2.9202 1.8046 1.8046 2.4273 2.4273 2.0378 1.2208 1.2208
0.5695 1.2287 1.2287 1.0271 1.0271 0.7066 0.7066 0.9685 0.9685 0.7863
0.7863 0.5910 0.5910 0.6165 0.6165 0.6345 0.5862 0.5862 0.5679 0.5133
0.5133 0.4171 0.2845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8749.41877177
-Hartree energ DENC = -12080.95368035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.41267325
PAW double counting = 12692.82644290 -12134.12171179
entropy T*S EENTRO = 0.02815807
eigenvalues EBANDS = -760.15774016
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.52538931 eV
energy without entropy = -172.55354739 energy(sigma->0) = -172.53477534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) : 0.6307739E-02 (-0.6774946E-03)
number of electron 135.9999983 magnetization 1.7419451
augmentation part -7.3050595 magnetization 0.0283839
Broyden mixing:
rms(total) = 0.20450E-01 rms(broyden)= 0.20449E-01
rms(prec ) = 0.22585E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4594
9.2055 7.1683 2.7602 2.5600 2.5600 1.7969 1.7969 1.6724 1.6724 1.2373
1.2373 0.5711 1.0661 1.0661 0.7611 0.7611 1.0010 1.0010 0.7741 0.7741
0.8906 0.6907 0.6907 0.6405 0.6405 0.6534 0.5166 0.5166 0.5902 0.5902
0.5652 0.4924 0.4130 0.2846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8749.41877177
-Hartree energ DENC = -12080.53835669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.40965203
PAW double counting = 12698.32477146 -12139.61790763
entropy T*S EENTRO = 0.02815151
eigenvalues EBANDS = -760.57190346
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.51908158 eV
energy without entropy = -172.54723309 energy(sigma->0) = -172.52846541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.3979154E-01 (-0.1745150E-02)
number of electron 135.9999983 magnetization 1.7323639
augmentation part -7.3051902 magnetization 0.0317595
Broyden mixing:
rms(total) = 0.18396E-01 rms(broyden)= 0.18395E-01
rms(prec ) = 0.20088E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4792
9.3102 7.3794 3.1476 1.7961 1.7961 2.5408 2.5408 1.6611 1.6611 1.5554
1.5554 0.5720 0.9749 0.9749 1.0166 1.0166 0.7258 0.7258 0.9758 0.9758
0.8888 0.7285 0.7285 0.6720 0.6720 0.5189 0.5189 0.6298 0.5993 0.5993
0.5697 0.5697 0.4776 0.4115 0.2847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8749.41877177
-Hartree energ DENC = -12079.55181936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.44908455
PAW double counting = 12703.38526058 -12144.67870978
entropy T*S EENTRO = 0.02792335
eigenvalues EBANDS = -761.55825860
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.55887311 eV
energy without entropy = -172.58679647 energy(sigma->0) = -172.56818090
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 2288
total energy-change (2. order) :-0.5883068E-02 (-0.2402476E-03)
number of electron 135.9999983 magnetization 1.7367434
augmentation part -7.3063610 magnetization 0.0419754
Broyden mixing:
rms(total) = 0.11541E-01 rms(broyden)= 0.11540E-01
rms(prec ) = 0.12135E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4757
9.3373 7.4754 3.0271 1.8013 1.8013 2.5172 2.5172 1.7725 1.7725 1.7454
1.7454 1.0470 1.0470 0.5724 1.0131 1.0131 0.7183 0.7183 1.0420 0.9405
0.9405 0.7800 0.7800 0.6405 0.6405 0.5557 0.5557 0.6329 0.5959 0.5882
0.5882 0.5227 0.5227 0.4630 0.4117 0.2847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8749.41877177
-Hartree energ DENC = -12078.92189325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.45194409
PAW double counting = 12714.32940418 -12155.62114066
entropy T*S EENTRO = 0.02780559
eigenvalues EBANDS = -762.19280321
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.56475618 eV
energy without entropy = -172.59256178 energy(sigma->0) = -172.57402471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.7800568E-02 (-0.9264511E-04)
number of electron 135.9999983 magnetization 1.7468351
augmentation part -7.3072203 magnetization 0.0492772
Broyden mixing:
rms(total) = 0.69154E-02 rms(broyden)= 0.69143E-02
rms(prec ) = 0.74333E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4641
9.2213 7.2942 2.8029 2.8029 2.6635 2.6635 1.8080 1.8080 1.6300 1.6300
0.5725 1.3390 1.3390 0.9764 0.9764 1.0012 1.0012 0.7260 0.7260 0.8942
0.8942 0.7955 0.7955 0.6304 0.6304 0.6936 0.6936 0.5108 0.5108 0.6224
0.6070 0.6070 0.5660 0.5660 0.4753 0.4110 0.2847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8749.41877177
-Hartree energ DENC = -12079.08905815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.44843481
PAW double counting = 12720.36386823 -12161.65597670
entropy T*S EENTRO = 0.02781901
eigenvalues EBANDS = -762.03658958
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.57255675 eV
energy without entropy = -172.60037575 energy(sigma->0) = -172.58182975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.1497916E-01 (-0.7144971E-03)
number of electron 135.9999983 magnetization 1.7663243
augmentation part -7.3074688 magnetization 0.0595486
Broyden mixing:
rms(total) = 0.59519E-02 rms(broyden)= 0.59499E-02
rms(prec ) = 0.64997E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4687
9.0270 6.9355 2.9124 2.9124 2.8253 2.8253 1.8168 1.8168 1.8852 1.8852
0.5726 0.9848 0.9848 1.2864 1.2070 1.2070 1.0164 1.0164 0.7283 0.7283
0.9091 0.9091 0.8183 0.7735 0.7735 0.6527 0.6527 0.5790 0.5790 0.6212
0.6031 0.5823 0.5823 0.5206 0.5206 0.4628 0.4112 0.2847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8749.41877177
-Hartree energ DENC = -12079.63891821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.42627257
PAW double counting = 12722.06537662 -12163.35686797
entropy T*S EENTRO = 0.02797736
eigenvalues EBANDS = -761.49468807
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.55757759 eV
energy without entropy = -172.58555495 energy(sigma->0) = -172.56690338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 2020
total energy-change (2. order) : 0.3923300E-01 (-0.3091877E-02)
number of electron 135.9999983 magnetization 1.7860955
augmentation part -7.3076231 magnetization 0.0635836
Broyden mixing:
rms(total) = 0.61245E-02 rms(broyden)= 0.61185E-02
rms(prec ) = 0.67270E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4735
8.8465 6.3690 3.2937 3.2937 2.9037 2.9037 1.8231 1.8231 2.1178 2.1178
0.5726 1.0421 1.0421 1.3304 1.3304 1.1808 1.0187 1.0187 0.7256 0.7256
0.9246 0.9246 0.8949 0.7934 0.7934 0.5980 0.5980 0.6596 0.6596 0.5155
0.5155 0.6214 0.5957 0.5957 0.5661 0.5661 0.4696 0.4111 0.2847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8749.41877177
-Hartree energ DENC = -12080.65046208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.38043107
PAW double counting = 12721.94930794 -12163.24068975
entropy T*S EENTRO = 0.02827052
eigenvalues EBANDS = -760.49015542
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.51834460 eV
energy without entropy = -172.54661512 energy(sigma->0) = -172.52776810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.5451448E-01 (-0.4260845E-02)
number of electron 135.9999983 magnetization 1.7931333
augmentation part -7.3075817 magnetization 0.0556389
Broyden mixing:
rms(total) = 0.68761E-02 rms(broyden)= 0.68682E-02
rms(prec ) = 0.75241E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4655
8.7851 6.0474 3.7384 3.7384 2.9342 2.9342 1.8253 1.8253 2.0664 2.0664
1.4542 1.4542 0.5726 1.0539 1.0539 1.0236 1.0236 0.7248 0.7248 0.9128
0.9128 0.9267 0.9267 0.7941 0.7941 0.6179 0.6179 0.6784 0.6784 0.5152
0.5152 0.5787 0.5787 0.6183 0.5881 0.5881 0.5689 0.4679 0.4113 0.2847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8749.41877177
-Hartree energ DENC = -12081.70430318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.32400522
PAW double counting = 12720.93312429 -12162.22475268
entropy T*S EENTRO = 0.02854382
eigenvalues EBANDS = -759.43825240
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.46383012 eV
energy without entropy = -172.49237394 energy(sigma->0) = -172.47334472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) : 0.1776739E-01 (-0.5290827E-03)
number of electron 135.9999983 magnetization 1.7992720
augmentation part -7.3070070 magnetization 0.0569670
Broyden mixing:
rms(total) = 0.79430E-02 rms(broyden)= 0.79390E-02
rms(prec ) = 0.86685E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4462
8.7517 5.8292 4.0426 4.0426 2.9160 2.9160 1.8263 1.8263 2.0278 2.0278
1.4541 1.4541 1.0574 1.0574 0.5726 1.0251 1.0251 0.7243 0.7243 0.9271
0.9271 0.9448 0.9124 0.7751 0.7751 0.6344 0.6344 0.6670 0.6670 0.5334
0.5334 0.6268 0.5911 0.5911 0.5619 0.5421 0.5421 0.4550 0.4550 0.4112
0.2847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8749.41877177
-Hartree energ DENC = -12082.13143628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.30419495
PAW double counting = 12720.78495295 -12162.07687501
entropy T*S EENTRO = 0.02862052
eigenvalues EBANDS = -759.01294522
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.44606273 eV
energy without entropy = -172.47468324 energy(sigma->0) = -172.45560290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 2184
total energy-change (2. order) : 0.1645883E-01 (-0.2492292E-03)
number of electron 135.9999983 magnetization 1.8050825
augmentation part -7.3069528 magnetization 0.0584244
Broyden mixing:
rms(total) = 0.81558E-02 rms(broyden)= 0.81548E-02
rms(prec ) = 0.89681E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4402
8.7045 5.3882 4.4802 4.4802 2.8565 2.8565 1.8275 1.8275 2.0367 2.0367
1.4675 1.4675 0.5726 1.0669 1.0669 1.0258 1.0258 0.7253 0.7253 0.7124
0.7124 0.9258 0.9258 0.9670 0.8999 0.7870 0.7870 0.6736 0.6736 0.5623
0.5623 0.5139 0.5139 0.6249 0.5932 0.5932 0.5571 0.5521 0.5521 0.4663
0.4113 0.2847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8749.41877177
-Hartree energ DENC = -12082.50408319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.28610014
PAW double counting = 12721.36947353 -12162.66166274
entropy T*S EENTRO = 0.02868758
eigenvalues EBANDS = -758.64173418
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.42960390 eV
energy without entropy = -172.45829147 energy(sigma->0) = -172.43916642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) : 0.2334464E-01 (-0.3794843E-03)
number of electron 135.9999983 magnetization 1.8085866
augmentation part -7.3069173 magnetization 0.0575863
Broyden mixing:
rms(total) = 0.84120E-02 rms(broyden)= 0.84112E-02
rms(prec ) = 0.92575E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4372
8.6780 5.1185 4.8038 4.8038 2.8054 2.8054 1.8285 1.8285 2.0120 2.0120
1.4391 1.4391 1.1510 1.1510 0.5726 0.9481 0.9481 1.0236 1.0236 0.7264
0.7264 1.0592 0.9215 0.9215 0.8770 0.7859 0.7859 0.5345 0.5345 0.6604
0.6604 0.5638 0.5638 0.6174 0.6014 0.6014 0.5197 0.5197 0.5312 0.5312
0.4702 0.4112 0.2847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8749.41877177
-Hartree energ DENC = -12082.87776996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.26233807
PAW double counting = 12722.06237753 -12163.35477092
entropy T*S EENTRO = 0.02875867
eigenvalues EBANDS = -758.26833176
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.40625926 eV
energy without entropy = -172.43501793 energy(sigma->0) = -172.41584548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 2200
total energy-change (2. order) : 0.1344669E-01 (-0.1109096E-03)
number of electron 135.9999983 magnetization 1.8058788
augmentation part -7.3067736 magnetization 0.0524923
Broyden mixing:
rms(total) = 0.87664E-02 rms(broyden)= 0.87658E-02
rms(prec ) = 0.96719E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4082
8.6860 5.1890 4.6654 4.6654 2.8133 2.8133 1.8280 1.8280 2.0428 2.0428
1.4301 1.4301 0.5726 1.1157 1.1157 0.3706 0.9232 0.9232 1.0240 1.0240
0.7265 0.7265 1.0705 0.9032 0.9032 0.8798 0.7894 0.7894 0.5545 0.5545
0.6613 0.6613 0.5664 0.5664 0.6152 0.6017 0.6017 0.5212 0.5212 0.5395
0.5395 0.4692 0.4112 0.2847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8749.41877177
-Hartree energ DENC = -12083.12144965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.24798561
PAW double counting = 12722.73915669 -12164.03164546
entropy T*S EENTRO = 0.02879347
eigenvalues EBANDS = -758.02549726
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.39281257 eV
energy without entropy = -172.42160604 energy(sigma->0) = -172.40241040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.1077898E-01 (-0.6623262E-04)
number of electron 135.9999983 magnetization 1.8099057
augmentation part -7.3066229 magnetization 0.0584483
Broyden mixing:
rms(total) = 0.89446E-02 rms(broyden)= 0.89446E-02
rms(prec ) = 0.98375E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4419
8.3188 5.1434 4.6316 4.6316 2.6120 2.6120 2.7037 2.1457 2.1457 1.8420
1.2664 1.2664 0.3101 0.6377 0.6377 1.1445 1.1445 0.8370 0.8370 0.6407
0.6407 0.8750 0.8750 0.7628 0.7628 0.5531 0.5531 0.3041 0.6915 0.6915
0.6638 0.5658 0.5658 0.4499 0.4499 0.5422 0.5422 0.5790 0.5502 0.5502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8749.41877177
-Hartree energ DENC = -12082.94966895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.25913595
PAW double counting = 12722.35386243 -12163.64635012
entropy T*S EENTRO = 0.02876693
eigenvalues EBANDS = -758.19688114
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.40359155 eV
energy without entropy = -172.43235848 energy(sigma->0) = -172.41318053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.1860016E-01 (-0.1352518E-03)
number of electron 135.9999983 magnetization 1.8099898
augmentation part -7.3066707 magnetization 0.0555402
Broyden mixing:
rms(total) = 0.92300E-02 rms(broyden)= 0.92299E-02
rms(prec ) = 0.10174E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4731
8.3053 4.5865 5.1148 4.7212 4.7212 2.6709 1.8038 1.8038 2.2303 2.2303
1.8150 1.2236 1.2236 1.1436 1.1436 0.8991 0.8991 0.6836 0.6836 0.2687
0.2687 0.8676 0.8676 0.7589 0.7589 0.6119 0.6119 0.2401 0.3021 0.7250
0.4532 0.4532 0.6576 0.6576 0.5895 0.5895 0.6148 0.6148 0.5123 0.5123
0.5589
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8749.41877177
-Hartree energ DENC = -12083.24353664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.24017447
PAW double counting = 12722.19083243 -12163.48339666
entropy T*S EENTRO = 0.02880451
eigenvalues EBANDS = -757.90333582
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.38499139 eV
energy without entropy = -172.41379590 energy(sigma->0) = -172.39459290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.3766046E-03 (-0.4513789E-05)
number of electron 135.9999983 magnetization 1.8094530
augmentation part -7.3065715 magnetization 0.0549568
Broyden mixing:
rms(total) = 0.93587E-02 rms(broyden)= 0.93587E-02
rms(prec ) = 0.10317E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4483
8.3092 4.8469 5.1121 4.6135 4.6135 2.6531 1.9614 1.9614 2.2744 2.2744
1.7778 1.2083 1.2083 1.1353 1.1353 0.7391 0.7391 0.8697 0.8697 0.2644
0.2644 0.0410 0.8734 0.8734 0.7568 0.7568 0.5580 0.5580 0.3177 0.3177
0.7220 0.4529 0.4529 0.6568 0.6568 0.5954 0.5954 0.6170 0.6170 0.5114
0.5114 0.5541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8749.41877177
-Hartree energ DENC = -12083.24912220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.23981453
PAW double counting = 12722.18369721 -12163.47626638
entropy T*S EENTRO = 0.02880542
eigenvalues EBANDS = -757.89772957
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.38461479 eV
energy without entropy = -172.41342021 energy(sigma->0) = -172.39421660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) :-0.1434765E-03 (-0.4342989E-05)
number of electron 135.9999983 magnetization 1.8036281
augmentation part -7.3065535 magnetization 0.0494710
Broyden mixing:
rms(total) = 0.93877E-02 rms(broyden)= 0.93877E-02
rms(prec ) = 0.10358E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4418
8.3229 5.4343 5.1932 4.4683 4.4683 1.9911 1.9911 2.5918 2.3083 2.3083
1.8283 1.2440 1.2440 1.1394 1.1394 0.1767 0.8739 0.8739 0.7389 0.7389
0.0796 0.3976 0.3976 0.8596 0.8596 0.7682 0.7682 0.5629 0.5629 0.3230
0.7455 0.3836 0.4535 0.4535 0.6513 0.6513 0.5978 0.5978 0.6147 0.6147
0.5097 0.5097 0.5586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8749.41877177
-Hartree energ DENC = -12083.23158873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.23995280
PAW double counting = 12722.33009396 -12163.62250996
entropy T*S EENTRO = 0.02879956
eigenvalues EBANDS = -757.91541555
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.38475827 eV
energy without entropy = -172.41355783 energy(sigma->0) = -172.39435812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 2010
total energy-change (2. order) :-0.2492167E-01 (-0.2456678E-03)
number of electron 135.9999983 magnetization 1.7903349
augmentation part -7.3064478 magnetization 0.0402527
Broyden mixing:
rms(total) = 0.93559E-02 rms(broyden)= 0.93556E-02
rms(prec ) = 0.10312E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4301
8.3255 5.0967 5.2939 4.2710 4.2710 2.1083 2.1083 2.5673 2.3351 2.3351
1.9024 1.3359 1.3359 0.2642 1.1738 1.1738 0.9795 0.9795 0.7428 0.7428
0.0885 0.4886 0.4886 0.8517 0.8517 0.5679 0.5679 0.7581 0.7581 0.3368
0.4099 0.4099 0.7310 0.4536 0.4536 0.6657 0.6657 0.5959 0.5959 0.6216
0.6216 0.5227 0.5227 0.5530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8749.41877177
-Hartree energ DENC = -12082.86501354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.26554297
PAW double counting = 12721.68047116 -12162.97299723
entropy T*S EENTRO = 0.02874638
eigenvalues EBANDS = -758.28115899
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.40967994 eV
energy without entropy = -172.43842631 energy(sigma->0) = -172.41926206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 2036
total energy-change (2. order) :-0.5198461E-01 (-0.1280961E-02)
number of electron 135.9999983 magnetization 1.7677103
augmentation part -7.3063174 magnetization 0.0274968
Broyden mixing:
rms(total) = 0.91130E-02 rms(broyden)= 0.91112E-02
rms(prec ) = 0.99212E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4513
11.3504 6.2800 4.5157 4.5157 2.5035 1.6075 1.6075 1.9088 1.9088 2.0721
1.4115 1.4115 1.1981 1.1981 0.2789 0.9999 0.0745 0.6996 0.6996 0.8290
0.8290 0.3127 0.3127 0.6209 0.6209 0.7814 0.7814 0.4739 0.4739 0.3587
0.3721 0.5995 0.5995 0.6261 0.6261 0.5198 0.5198 0.5598 0.4957 0.4957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8749.41877177
-Hartree energ DENC = -12081.98766415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.31946026
PAW double counting = 12721.32252132 -12162.61498407
entropy T*S EENTRO = 0.02860375
eigenvalues EBANDS = -759.15649640
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.46166455 eV
energy without entropy = -172.49026830 energy(sigma->0) = -172.47119913
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 2012
total energy-change (2. order) :-0.7573597E-01 (-0.3107938E-02)
number of electron 135.9999983 magnetization 1.7479547
augmentation part -7.3063893 magnetization 0.0257108
Broyden mixing:
rms(total) = 0.87478E-02 rms(broyden)= 0.87415E-02
rms(prec ) = 0.92410E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4864
13.3604 6.8779 4.2307 4.2307 2.6078 2.0322 2.0322 1.3216 1.3216 2.0187
0.4143 1.1995 1.1995 1.4144 1.4144 1.0319 0.7452 0.7452 0.0789 0.8620
0.8620 0.5525 0.5525 0.3053 0.3053 0.6186 0.6186 0.7816 0.7816 0.3543
0.6080 0.6080 0.5068 0.5068 0.4960 0.4960 0.6110 0.6110 0.5284 0.5284
0.5690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8749.41877177
-Hartree energ DENC = -12080.48508473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.40089501
PAW double counting = 12721.01745549 -12162.30991483
entropy T*S EENTRO = 0.02829831
eigenvalues EBANDS = -760.65307501
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.53740052 eV
energy without entropy = -172.56569883 energy(sigma->0) = -172.54683329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 2074
total energy-change (2. order) :-0.5253179E-01 (-0.2953557E-02)
number of electron 135.9999983 magnetization 1.7477236
augmentation part -7.3068214 magnetization 0.0429161
Broyden mixing:
rms(total) = 0.78953E-02 rms(broyden)= 0.78841E-02
rms(prec ) = 0.85241E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4824
14.3944 6.9759 4.1925 4.1925 2.5522 2.0370 2.0370 1.3259 1.3259 2.0265
0.3779 1.2171 1.2171 1.4364 1.4364 1.0267 0.7380 0.7380 0.8728 0.8728
0.0725 0.1220 0.5714 0.5714 0.3326 0.3326 0.6457 0.6457 0.7817 0.7817
0.3663 0.4741 0.4741 0.6050 0.6050 0.5204 0.5204 0.6108 0.6108 0.5284
0.5284 0.5664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8749.41877177
-Hartree energ DENC = -12079.26941061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.45816201
PAW double counting = 12720.59605851 -12161.88866306
entropy T*S EENTRO = 0.02795739
eigenvalues EBANDS = -761.86352778
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.58993231 eV
energy without entropy = -172.61788970 energy(sigma->0) = -172.59925144
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 2076
total energy-change (2. order) :-0.6474616E-03 (-0.1582582E-03)
number of electron 135.9999983 magnetization 1.7361170
augmentation part -7.3075472 magnetization 0.0312864
Broyden mixing:
rms(total) = 0.62839E-02 rms(broyden)= 0.62808E-02
rms(prec ) = 0.69331E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4662
14.9753 7.2561 4.1738 4.1738 2.3098 1.8910 1.8910 1.3132 1.3132 1.9286
1.5238 1.5238 1.2204 1.2204 0.4675 1.1020 0.8354 0.8354 0.0213 0.0779
0.8012 0.8012 0.5878 0.5878 0.6614 0.6614 0.3363 0.3363 0.7730 0.7730
0.3153 0.4583 0.4583 0.6115 0.6115 0.6124 0.6124 0.4016 0.4835 0.4835
0.5295 0.5295 0.5667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8749.41877177
-Hartree energ DENC = -12079.25570685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.45878719
PAW double counting = 12720.57683715 -12161.86944895
entropy T*S EENTRO = 0.02795270
eigenvalues EBANDS = -761.87724188
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.59057977 eV
energy without entropy = -172.61853247 energy(sigma->0) = -172.59989734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 2076
total energy-change (2. order) :-0.2417555E-01 (-0.7673992E-03)
number of electron 135.9999983 magnetization 1.7440405
augmentation part -7.3075232 magnetization 0.0502288
Broyden mixing:
rms(total) = 0.76070E-02 rms(broyden)= 0.76051E-02
rms(prec ) = 0.86051E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4597
15.0527 7.0559 4.2800 4.2800 2.9708 1.4550 1.4550 1.9372 1.9372 1.7870
1.4907 1.4907 1.2249 1.2249 0.2716 0.2716 0.9157 0.9157 0.7566 0.7566
1.0113 0.0309 0.0744 0.5837 0.5837 0.3410 0.3410 0.6864 0.6864 0.7869
0.7869 0.3577 0.4808 0.4808 0.4395 0.4395 0.6099 0.6099 0.6102 0.6102
0.5339 0.5339 0.5243 0.5532
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8749.41877177
-Hartree energ DENC = -12078.54236067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.48751965
PAW double counting = 12719.37325940 -12160.66588906
entropy T*S EENTRO = 0.02771489
eigenvalues EBANDS = -762.58577549
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.61475532 eV
energy without entropy = -172.64247021 energy(sigma->0) = -172.62399362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.1418037E-01 (-0.4685350E-03)
number of electron 135.9999983 magnetization 1.7439531
augmentation part -7.3077696 magnetization 0.0426380
Broyden mixing:
rms(total) = 0.67665E-02 rms(broyden)= 0.67664E-02
rms(prec ) = 0.77091E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2940
11.1776 5.1979 5.1979 2.4133 2.4133 1.2157 1.2157 1.4190 1.4190 1.4715
1.4715 0.7985 0.7985 1.1644 1.1644 0.8214 0.8214 0.1793 0.1793 0.0606
0.0606 0.8692 0.8692 0.5117 0.5117 0.7026 0.7026 0.5875 0.5875 0.3829
0.3829 0.5859 0.5859 0.4460 0.4460 0.4732 0.6430 0.6430 0.5837 0.5837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8749.41877177
-Hartree energ DENC = -12078.96558004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.47095213
PAW double counting = 12720.09872828 -12161.39145747
entropy T*S EENTRO = 0.02787922
eigenvalues EBANDS = -762.16500807
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.60057495 eV
energy without entropy = -172.62845417 energy(sigma->0) = -172.60986803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 61) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.3653278E-02 (-0.8599848E-05)
number of electron 135.9999983 magnetization 1.7442677
augmentation part -7.3077493 magnetization 0.0437994
Broyden mixing:
rms(total) = 0.72444E-02 rms(broyden)= 0.72444E-02
rms(prec ) = 0.83038E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3683
13.1944 5.2680 5.2680 2.1310 2.1310 2.5253 2.5253 1.4227 1.4227 1.4506
1.4506 1.1757 1.1757 0.7749 0.7749 0.1208 0.1208 0.8222 0.8222 0.0539
0.0830 0.2311 0.2311 0.8474 0.8474 0.7591 0.7591 0.4998 0.4998 0.5816
0.5816 0.3907 0.7262 0.4893 0.4893 0.6439 0.5740 0.5740 0.5298 0.5657
0.5657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8749.41877177
-Hartree energ DENC = -12078.87043124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.47543450
PAW double counting = 12719.92507208 -12161.21775755
entropy T*S EENTRO = 0.02786372
eigenvalues EBANDS = -762.25935598
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.60422823 eV
energy without entropy = -172.63209195 energy(sigma->0) = -172.61351614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 62) ---------------------------------------
eigenvalue-minimisations : 1512
total energy-change (2. order) : 0.6010028E-03 (-0.2822104E-05)
number of electron 135.9999983 magnetization 1.7435124
augmentation part -7.3077978 magnetization 0.0427378
Broyden mixing:
rms(total) = 0.71930E-02 rms(broyden)= 0.71930E-02
rms(prec ) = 0.82694E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3510
13.5440 5.4067 5.4067 2.1374 2.1374 2.4235 2.4235 1.4041 1.4041 1.5029
1.5029 1.1778 1.1778 0.7936 0.7936 0.8133 0.8133 0.1245 0.1245 0.0307
0.8542 0.8542 0.0614 0.0668 0.7541 0.7541 0.2621 0.2621 0.4952 0.4952
0.7485 0.5808 0.5808 0.3896 0.6493 0.4933 0.4933 0.5759 0.5759 0.5354
0.5581 0.5581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8749.41877177
-Hartree energ DENC = -12078.88330796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.47488435
PAW double counting = 12719.92506562 -12161.21774778
entropy T*S EENTRO = 0.02787065
eigenvalues EBANDS = -762.24643866
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.60362723 eV
energy without entropy = -172.63149788 energy(sigma->0) = -172.61291744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 63) ---------------------------------------
eigenvalue-minimisations : 1384
total energy-change (2. order) :-0.1621326E-02 (-0.6745157E-05)
number of electron 135.9999983 magnetization 1.7443452
augmentation part -7.3077906 magnetization 0.0443544
Broyden mixing:
rms(total) = 0.72404E-02 rms(broyden)= 0.72404E-02
rms(prec ) = 0.83354E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3394
13.7407 5.3587 5.3587 2.0949 2.0949 2.5370 2.5370 1.3558 1.3558 1.5130
1.5130 1.1685 1.1685 0.8248 0.8248 0.2662 0.2662 0.8144 0.8144 0.0554
0.0623 0.0623 0.3123 0.3123 0.8529 0.8529 0.7555 0.7555 0.2300 0.4920
0.4920 0.7590 0.5759 0.5759 0.3938 0.6614 0.5747 0.5747 0.4941 0.4941
0.5277 0.5593 0.5593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8749.41877177
-Hartree energ DENC = -12078.84042165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.47653443
PAW double counting = 12720.00320118 -12161.29587576
entropy T*S EENTRO = 0.02785233
eigenvalues EBANDS = -762.28928548
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.60524855 eV
energy without entropy = -172.63310088 energy(sigma->0) = -172.61453266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 64) ---------------------------------------
eigenvalue-minimisations : 1350
total energy-change (2. order) : 0.1645242E-02 (-0.6084103E-05)
number of electron 135.9999983 magnetization 1.7441661
augmentation part -7.3078073 magnetization 0.0433840
Broyden mixing:
rms(total) = 0.71731E-02 rms(broyden)= 0.71731E-02
rms(prec ) = 0.82548E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3009
12.2999 5.3069 5.3069 2.1399 2.1399 2.6426 2.6426 1.3692 1.3692 1.5145
1.5145 1.2004 1.2004 0.8441 0.8441 0.3885 0.3885 0.8209 0.8209 0.0983
0.0983 0.0615 0.0615 0.8534 0.8534 0.4814 0.4814 0.7421 0.7421 0.7585
0.5808 0.5808 0.4730 0.4730 0.3323 0.3807 0.6642 0.4898 0.4898 0.5678
0.5678 0.5250 0.5649 0.5649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8749.41877177
-Hartree energ DENC = -12078.88445258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.47477499
PAW double counting = 12719.96939978 -12161.26207907
entropy T*S EENTRO = 0.02787030
eigenvalues EBANDS = -762.24538201
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.60360331 eV
energy without entropy = -172.63147361 energy(sigma->0) = -172.61289341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 65) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) :-0.2829820E-03 (-0.4890855E-06)
number of electron 135.9999983 magnetization 1.7493982
augmentation part -7.3077963 magnetization 0.0487807
Broyden mixing:
rms(total) = 0.71735E-02 rms(broyden)= 0.71735E-02
rms(prec ) = 0.82481E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2036
9.9811 5.4946 5.4946 2.2368 2.2368 1.5300 1.4164 1.4164 1.1758 1.1758
0.5866 0.5866 0.8974 0.8974 1.0130 1.0130 0.6272 0.6272 0.0161 0.0987
0.0987 0.0532 0.0532 0.6759 0.6759 0.4959 0.4959 0.7918 0.6921 0.6921
0.4902 0.4902 0.3426 0.3706 0.4504 0.5488 0.5488 0.5518 0.5521 0.5521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8749.41877177
-Hartree energ DENC = -12078.87757964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.47503190
PAW double counting = 12719.98049668 -12161.27317452
entropy T*S EENTRO = 0.02786670
eigenvalues EBANDS = -762.25227886
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.60388629 eV
energy without entropy = -172.63175299 energy(sigma->0) = -172.61317519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 66) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.1362940E-01 (-0.4207964E-03)
number of electron 135.9999983 magnetization 1.7490099
augmentation part -7.3079335 magnetization 0.0431449
Broyden mixing:
rms(total) = 0.74650E-02 rms(broyden)= 0.74647E-02
rms(prec ) = 0.87119E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1912
8.9955 5.5002 5.5002 2.2774 2.2774 0.8289 0.8289 1.2865 1.2865 1.4432
1.4432 1.4499 0.8803 0.8803 0.1018 0.6691 0.6691 0.9026 0.9026 0.0286
0.0286 0.0816 0.5225 0.5225 0.8133 0.8133 0.8414 0.5705 0.5705 0.3318
0.3716 0.3716 0.5960 0.5960 0.5322 0.5322 0.5890 0.5644 0.5644 0.3981
0.4745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8749.41877177
-Hartree energ DENC = -12079.13731932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.46143898
PAW double counting = 12719.99759606 -12161.29006549
entropy T*S EENTRO = 0.02797566
eigenvalues EBANDS = -761.99282008
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.59025690 eV
energy without entropy = -172.61823256 energy(sigma->0) = -172.59958212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 67) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.1213270E-02 (-0.9945137E-05)
number of electron 135.9999983 magnetization 1.7487870
augmentation part -7.3078175 magnetization 0.0433644
Broyden mixing:
rms(total) = 0.76480E-02 rms(broyden)= 0.76479E-02
rms(prec ) = 0.88551E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1595
7.5077 5.7904 5.7904 2.3832 2.3832 0.8677 0.8677 1.3593 1.3593 1.4534
1.4534 1.3752 0.9051 0.9051 0.9744 0.9744 0.7021 0.7021 0.0547 0.0547
0.0125 0.0456 0.5304 0.5304 0.1414 0.8416 0.8063 0.8063 0.5329 0.5329
0.4147 0.4147 0.6340 0.6340 0.3332 0.3892 0.4686 0.5274 0.5274 0.5663
0.5663 0.5802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8749.41877177
-Hartree energ DENC = -12079.11302570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.46276335
PAW double counting = 12719.76061101 -12161.05312258
entropy T*S EENTRO = 0.02796473
eigenvalues EBANDS = -762.01694953
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.59147017 eV
energy without entropy = -172.61943489 energy(sigma->0) = -172.60079174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 68) ---------------------------------------
eigenvalue-minimisations : 1350
total energy-change (2. order) :-0.7565947E-03 (-0.4270288E-06)
number of electron 135.9999983 magnetization 1.7494543
augmentation part -7.3078154 magnetization 0.0442443
Broyden mixing:
rms(total) = 0.77106E-02 rms(broyden)= 0.77106E-02
rms(prec ) = 0.89310E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1412
6.1969 6.1969 4.3951 2.3316 2.4850 2.4850 1.4472 1.4472 1.4681 1.4681
1.4786 0.8841 0.8841 1.0463 1.0463 0.2669 0.3577 0.3577 0.7196 0.7196
0.0396 0.0396 0.0723 0.5366 0.5366 0.8569 0.8119 0.8119 0.5622 0.5622
0.6546 0.6546 0.4594 0.4594 0.5825 0.5708 0.5708 0.5396 0.5396 0.4512
0.3340 0.3612 0.3820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8749.41877177
-Hartree energ DENC = -12079.09511941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.46365915
PAW double counting = 12719.58164540 -12160.87418610
entropy T*S EENTRO = 0.02795995
eigenvalues EBANDS = -762.03468271
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.59222676 eV
energy without entropy = -172.62018671 energy(sigma->0) = -172.60154674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 69) ---------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) : 0.9448799E-03 (-0.2887754E-05)
number of electron 135.9999983 magnetization 1.7530737
augmentation part -7.3078090 magnetization 0.0471648
Broyden mixing:
rms(total) = 0.73713E-02 rms(broyden)= 0.73713E-02
rms(prec ) = 0.85102E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1579
6.1825 6.1825 5.6818 2.6226 2.6226 1.8409 1.8409 0.8030 1.5811 1.3904
1.3904 0.9990 0.9990 0.3487 1.0642 1.0642 0.5673 0.5673 0.6826 0.6826
0.0496 0.0496 0.0878 0.8242 0.8242 0.8349 0.4908 0.4908 0.7161 0.7161
0.3258 0.3258 0.3362 0.5156 0.5156 0.4641 0.4641 0.3823 0.6171 0.6171
0.4842 0.5901 0.5552 0.5552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8749.41877177
-Hartree energ DENC = -12079.14966387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.46230998
PAW double counting = 12720.34382689 -12161.63636553
entropy T*S EENTRO = 0.02797955
eigenvalues EBANDS = -761.98056419
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.59128188 eV
energy without entropy = -172.61926143 energy(sigma->0) = -172.60060840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 70) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.4073413E-02 (-0.8272048E-04)
number of electron 135.9999983 magnetization 1.7693188
augmentation part -7.3078127 magnetization 0.0600071
Broyden mixing:
rms(total) = 0.66057E-02 rms(broyden)= 0.66055E-02
rms(prec ) = 0.75301E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1189
6.6351 5.6545 2.9437 2.9437 2.2644 2.2644 1.5386 1.1069 1.1069 1.2712
1.2712 1.3542 0.9921 0.9921 0.2633 0.2633 1.1083 0.5894 0.5894 0.0453
0.0453 0.0656 0.5023 0.5023 0.6718 0.6718 0.6595 0.6595 0.6733 0.4301
0.4301 0.5771 0.5771 0.5677 0.3335 0.4772 0.4772 0.3724 0.4318 0.4318
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8749.41877177
-Hartree energ DENC = -12079.33586735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.45757308
PAW double counting = 12722.05810291 -12163.35079252
entropy T*S EENTRO = 0.02806507
eigenvalues EBANDS = -761.79495876
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.58720847 eV
energy without entropy = -172.61527354 energy(sigma->0) = -172.59656349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 71) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.3326273E-01 (-0.2353817E-02)
number of electron 135.9999983 magnetization 1.7522378
augmentation part -7.3079623 magnetization 0.0303970
Broyden mixing:
rms(total) = 0.72844E-02 rms(broyden)= 0.72825E-02
rms(prec ) = 0.82515E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0903
5.7375 4.0567 3.0786 3.0786 2.8660 2.8660 0.8620 1.1492 1.1492 1.6104
1.2619 1.2619 1.3477 1.0497 1.0497 1.0326 0.6262 0.6262 0.0777 0.0777
0.0211 0.0602 0.5016 0.5016 0.7068 0.7068 0.6430 0.6430 0.6782 0.2624
0.5885 0.5885 0.3352 0.3352 0.4602 0.4602 0.4125 0.4427 0.4427 0.4885
0.5579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8749.41877177
-Hartree energ DENC = -12079.94406456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.42706948
PAW double counting = 12721.16376372 -12162.45670438
entropy T*S EENTRO = 0.02833788
eigenvalues EBANDS = -761.18402417
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.55394574 eV
energy without entropy = -172.58228362 energy(sigma->0) = -172.56339170
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 72) ---------------------------------------
eigenvalue-minimisations : 1902
total energy-change (2. order) :-0.4035935E-01 (-0.1818949E-02)
number of electron 135.9999983 magnetization 1.7364662
augmentation part -7.3076336 magnetization 0.0283691
Broyden mixing:
rms(total) = 0.76996E-02 rms(broyden)= 0.76987E-02
rms(prec ) = 0.87019E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0927
5.0474 5.0474 2.1884 2.1884 2.9195 2.9195 3.0399 1.1027 1.1027 1.4255
1.4255 1.1620 1.1620 1.1124 1.1124 0.2548 0.2548 1.0455 0.6112 0.6112
0.0442 0.0442 0.0647 0.4898 0.4898 0.7153 0.7153 0.6810 0.6810 0.6698
0.4014 0.4014 0.3200 0.3620 0.5619 0.5619 0.4971 0.4971 0.5693 0.4352
0.4540 0.5057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8749.41877177
-Hartree energ DENC = -12079.14650474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.46768371
PAW double counting = 12722.22033975 -12163.51310323
entropy T*S EENTRO = 0.02805937
eigenvalues EBANDS = -761.98122779
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.59430509 eV
energy without entropy = -172.62236446 energy(sigma->0) = -172.60365821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 73) ---------------------------------------
eigenvalue-minimisations : 2098
total energy-change (2. order) :-0.3082007E-01 (-0.1958062E-02)
number of electron 135.9999983 magnetization 1.7309591
augmentation part -7.3076885 magnetization 0.0368728
Broyden mixing:
rms(total) = 0.72342E-02 rms(broyden)= 0.72311E-02
rms(prec ) = 0.85395E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0833
4.5413 4.5413 2.5055 3.3897 3.3897 3.1441 1.3782 1.3782 0.4394 1.1002
1.1002 1.4045 1.4045 1.2772 1.2772 1.0572 1.0572 0.9783 0.5608 0.5608
0.0547 0.0547 0.0029 0.0633 0.4964 0.4964 0.7165 0.7165 0.6229 0.6229
0.4038 0.4038 0.3204 0.6543 0.5634 0.5634 0.5791 0.4970 0.4970 0.3988
0.4277 0.4397 0.5003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8749.41877177
-Hartree energ DENC = -12078.43895999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.49777801
PAW double counting = 12724.48167443 -12165.77444471
entropy T*S EENTRO = 0.02775708
eigenvalues EBANDS = -762.68918923
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.62512517 eV
energy without entropy = -172.65288225 energy(sigma->0) = -172.63437753
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 74) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) :-0.9971015E-02 (-0.3433041E-03)
number of electron 135.9999983 magnetization 1.7211151
augmentation part -7.3080754 magnetization 0.0323206
Broyden mixing:
rms(total) = 0.69208E-02 rms(broyden)= 0.69190E-02
rms(prec ) = 0.84703E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0974
3.9458 4.2210 3.5725 3.5725 3.7464 3.7464 1.4611 1.4611 0.4698 1.4109
1.4109 1.2870 1.2870 1.0017 1.0017 1.0831 1.0831 0.9992 0.5764 0.5764
0.0746 0.0746 0.0555 0.0555 0.1055 0.5080 0.5080 0.6907 0.6907 0.6426
0.6426 0.4107 0.4107 0.6559 0.3272 0.5690 0.5690 0.5841 0.5011 0.5011
0.4085 0.4085 0.4995 0.4776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8749.41877177
-Hartree energ DENC = -12078.18277556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.50759803
PAW double counting = 12725.41925858 -12166.71207429
entropy T*S EENTRO = 0.02763248
eigenvalues EBANDS = -762.94535462
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.63509618 eV
energy without entropy = -172.66272867 energy(sigma->0) = -172.64430701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 75) ---------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.2006065E-01 (-0.1648794E-02)
number of electron 135.9999983 magnetization 1.7112725
augmentation part -7.3079414 magnetization 0.0346613
Broyden mixing:
rms(total) = 0.67255E-02 rms(broyden)= 0.67230E-02
rms(prec ) = 0.81376E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9412
3.4603 3.4603 2.7036 2.7036 1.6272 1.6272 1.7260 1.4595 1.4415 1.1214
1.1214 1.1052 1.1052 1.0837 0.2992 0.2992 0.0376 0.0376 0.5252 0.5252
0.1752 0.1752 0.8551 0.6174 0.6174 0.2935 0.2935 0.7265 0.6197 0.6197
0.3497 0.6271 0.6271 0.5063 0.5063 0.5506 0.5506 0.5089 0.5089 0.4481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8749.41877177
-Hartree energ DENC = -12077.66846755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.52655670
PAW double counting = 12725.75603501 -12167.04853563
entropy T*S EENTRO = 0.02733551
eigenvalues EBANDS = -763.46078272
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.65515683 eV
energy without entropy = -172.68249233 energy(sigma->0) = -172.66426866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 76) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.4578898E-01 (-0.1319712E-01)
number of electron 135.9999983 magnetization 1.7032087
augmentation part -7.3064583 magnetization 0.0567943
Broyden mixing:
rms(total) = 0.12489E-01 rms(broyden)= 0.12482E-01
rms(prec ) = 0.13958E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9675
4.8984 3.3664 3.3664 2.6408 2.1624 2.1624 1.4089 1.4089 1.0750 1.0750
0.6178 0.6178 1.0318 1.0318 1.0938 0.0727 0.0509 0.0509 0.1097 0.1097
0.5352 0.5352 0.4473 0.4473 0.7976 0.7976 0.6406 0.6406 0.2409 0.6164
0.6164 0.6504 0.6504 0.3999 0.3999 0.3649 0.5327 0.5327 0.5316 0.4700
0.4700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8749.41877177
-Hartree energ DENC = -12076.88111816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.55940248
PAW double counting = 12721.96106070 -12163.25350840
entropy T*S EENTRO = 0.02659948
eigenvalues EBANDS = -764.26039220
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.70094581 eV
energy without entropy = -172.72754529 energy(sigma->0) = -172.70981231
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 77) ---------------------------------------
eigenvalue-minimisations : 2288
total energy-change (2. order) :-0.1424924E-01 (-0.2932439E-02)
number of electron 135.9999983 magnetization 1.6939205
augmentation part -7.3060150 magnetization 0.0678161
Broyden mixing:
rms(total) = 0.17065E-01 rms(broyden)= 0.17061E-01
rms(prec ) = 0.19248E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9947
6.8555 3.4633 3.4633 2.5583 2.0151 2.0151 1.3801 1.3195 1.0895 1.0895
0.8212 0.8212 1.0929 1.0929 1.0829 0.1276 0.0411 0.0411 0.0488 0.1281
0.1281 0.5561 0.5561 0.4164 0.4164 0.7302 0.7302 0.6286 0.6286 0.6455
0.6455 0.6188 0.6188 0.2882 0.2882 0.5314 0.5314 0.5412 0.4629 0.4629
0.4037 0.4037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8749.41877177
-Hartree energ DENC = -12076.40540465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.56773600
PAW double counting = 12722.01477909 -12163.30659105
entropy T*S EENTRO = 0.02599915
eigenvalues EBANDS = -764.74205685
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.71519505 eV
energy without entropy = -172.74119420 energy(sigma->0) = -172.72386143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 78) ---------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.1623431E-01 (-0.3040270E-02)
number of electron 135.9999983 magnetization 1.6751579
augmentation part -7.3054344 magnetization 0.0756692
Broyden mixing:
rms(total) = 0.23067E-01 rms(broyden)= 0.23065E-01
rms(prec ) = 0.26262E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0529
10.6257 3.4244 3.4244 2.4585 1.9501 1.9501 1.3732 1.1318 1.1318 1.1630
1.1630 1.2054 0.7563 0.7563 1.0428 0.2012 0.3670 0.3670 0.7072 0.7072
0.5702 0.5702 0.0700 0.0700 0.0358 0.0358 0.1396 0.1396 0.6283 0.6283
0.2383 0.6190 0.6190 0.6503 0.6503 0.3457 0.3457 0.5717 0.5228 0.5228
0.4775 0.4775 0.4383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8749.41877177
-Hartree energ DENC = -12075.90484519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.57618411
PAW double counting = 12722.21871491 -12163.50979937
entropy T*S EENTRO = 0.02515503
eigenvalues EBANDS = -765.25028588
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.73142936 eV
energy without entropy = -172.75658439 energy(sigma->0) = -172.73981437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 79) ---------------------------------------
eigenvalue-minimisations : 2272
total energy-change (2. order) :-0.8655861E-02 (-0.7627070E-03)
number of electron 135.9999983 magnetization 1.6623643
augmentation part -7.3058470 magnetization 0.0951726
Broyden mixing:
rms(total) = 0.24536E-01 rms(broyden)= 0.24533E-01
rms(prec ) = 0.26631E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0362
10.5991 3.0847 3.0847 2.9510 2.1274 2.1274 1.4146 1.0569 1.0569 1.2365
1.1781 1.1781 0.8319 0.8319 1.0340 0.2057 0.7405 0.7405 0.5702 0.5702
0.3757 0.3757 0.0575 0.1434 0.1434 0.0363 0.0363 0.0632 0.1252 0.4783
0.4783 0.2867 0.6681 0.6681 0.6133 0.6133 0.5191 0.5191 0.5678 0.4770
0.4770 0.5094 0.3831 0.3588
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8749.41877177
-Hartree energ DENC = -12074.91927185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.59201933
PAW double counting = 12722.68942000 -12163.97902659
entropy T*S EENTRO = 0.02434107
eigenvalues EBANDS = -766.22934378
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.74008522 eV
energy without entropy = -172.76442629 energy(sigma->0) = -172.74819891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 80) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.1677982E-02 (-0.3108934E-03)
number of electron 135.9999983 magnetization 1.6738497
augmentation part -7.3068327 magnetization 0.1220481
Broyden mixing:
rms(total) = 0.25396E-01 rms(broyden)= 0.25394E-01
rms(prec ) = 0.26794E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9009
9.0869 2.1134 2.1134 1.4121 1.4121 0.9549 0.9549 1.5084 1.2163 1.2163
1.2595 1.2595 0.9400 0.2297 0.2297 0.5474 0.5474 0.7743 0.5650 0.5650
0.0323 0.0323 0.0126 0.1575 0.1575 0.1009 0.6335 0.6335 0.5161 0.5161
0.2399 0.2399 0.6198 0.3094 0.5350 0.5350 0.4654 0.4654 0.3821 0.5471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8749.41877177
-Hartree energ DENC = -12074.43861685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.59949360
PAW double counting = 12723.72954682 -12165.01811899
entropy T*S EENTRO = 0.02400863
eigenvalues EBANDS = -766.70490446
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.74176320 eV
energy without entropy = -172.76577183 energy(sigma->0) = -172.74976608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 81) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.4486285E-02 (-0.2498637E-03)
number of electron 135.9999983 magnetization 1.6757221
augmentation part -7.3070515 magnetization 0.1057604
Broyden mixing:
rms(total) = 0.23952E-01 rms(broyden)= 0.23951E-01
rms(prec ) = 0.25434E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9071
10.0519 2.1260 2.1260 1.4533 1.4533 0.8997 0.8997 1.5221 1.2372 1.2372
1.1861 1.1861 0.8483 0.8483 0.2463 0.2463 0.5769 0.5769 0.5665 0.5665
0.6392 0.6392 0.0304 0.0304 0.0299 0.2015 0.2015 0.1202 0.1202 0.5363
0.5363 0.5967 0.5271 0.5211 0.5211 0.4784 0.4784 0.2272 0.2272 0.3726
0.3028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8749.41877177
-Hartree energ DENC = -12074.82647055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.59229055
PAW double counting = 12722.77081100 -12164.06025547
entropy T*S EENTRO = 0.02445912
eigenvalues EBANDS = -766.31934572
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.73727692 eV
energy without entropy = -172.76173604 energy(sigma->0) = -172.74542996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 82) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) : 0.6883673E-03 (-0.2765358E-04)
number of electron 135.9999983 magnetization 1.6782737
augmentation part -7.3068860 magnetization 0.1054154
Broyden mixing:
rms(total) = 0.23307E-01 rms(broyden)= 0.23307E-01
rms(prec ) = 0.24873E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8617
8.8247 2.1574 2.1574 1.2851 1.2851 1.0255 1.0255 1.5198 0.4473 1.2665
1.2665 1.1438 1.1438 0.8512 0.8512 0.5877 0.5877 0.2588 0.2588 0.0558
0.1652 0.1652 0.0302 0.0302 0.0327 0.6371 0.6371 0.1467 0.2543 0.2543
0.5524 0.5524 0.2342 0.4496 0.4496 0.6062 0.5401 0.5356 0.5356 0.4789
0.4789 0.4237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8749.41877177
-Hartree energ DENC = -12074.90336633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.59106033
PAW double counting = 12722.59665877 -12163.88625824
entropy T*S EENTRO = 0.02453423
eigenvalues EBANDS = -766.24291191
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.73658855 eV
energy without entropy = -172.76112278 energy(sigma->0) = -172.74476663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 83) ---------------------------------------
eigenvalue-minimisations : 1788
total energy-change (2. order) : 0.1767073E-02 (-0.3916910E-04)
number of electron 135.9999983 magnetization 1.6850543
augmentation part -7.3068812 magnetization 0.1072963
Broyden mixing:
rms(total) = 0.22686E-01 rms(broyden)= 0.22686E-01
rms(prec ) = 0.24255E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8507
7.9813 2.2345 2.2345 0.9766 1.2402 1.2402 1.5948 1.0720 1.0720 1.2536
1.2536 1.1455 1.1455 0.8439 0.8439 0.5911 0.5911 0.2887 0.2887 0.6478
0.6478 0.0363 0.0275 0.0275 0.1653 0.1653 0.0524 0.5691 0.5691 0.2435
0.2435 0.1575 0.2140 0.5120 0.5120 0.6037 0.5374 0.5374 0.5408 0.4547
0.4547 0.3693 0.4012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8749.41877177
-Hartree energ DENC = -12075.01112168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.58906214
PAW double counting = 12722.17875699 -12163.46854129
entropy T*S EENTRO = 0.02466790
eigenvalues EBANDS = -766.13533651
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.73482148 eV
energy without entropy = -172.75948937 energy(sigma->0) = -172.74304411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 84) ---------------------------------------
eigenvalue-minimisations : 2038
total energy-change (2. order) : 0.6742689E-02 (-0.7405690E-03)
number of electron 135.9999983 magnetization 1.6848571
augmentation part -7.3069699 magnetization 0.0913879
Broyden mixing:
rms(total) = 0.20315E-01 rms(broyden)= 0.20314E-01
rms(prec ) = 0.21819E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8541
7.9763 2.2908 2.2908 1.2153 1.1930 1.1930 1.5814 1.2736 1.2736 1.0745
1.0745 1.1008 1.1008 0.2888 0.2888 0.8510 0.8510 0.5958 0.5958 0.3810
0.3810 0.6548 0.6548 0.5960 0.5960 0.0311 0.0311 0.0160 0.1624 0.1624
0.0830 0.5259 0.5259 0.2109 0.2109 0.5987 0.5352 0.5352 0.5310 0.3558
0.3558 0.4658 0.4658 0.4025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8749.41877177
-Hartree energ DENC = -12075.35589763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.58293171
PAW double counting = 12721.79273285 -12163.08302903
entropy T*S EENTRO = 0.02511274
eigenvalues EBANDS = -765.78988126
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.72807879 eV
energy without entropy = -172.75319153 energy(sigma->0) = -172.73644970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 85) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.8889922E-03 (-0.4106093E-04)
number of electron 135.9999983 magnetization 1.6856350
augmentation part -7.3067420 magnetization 0.0934008
Broyden mixing:
rms(total) = 0.20423E-01 rms(broyden)= 0.20423E-01
rms(prec ) = 0.21990E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7030
2.4140 2.4140 2.6282 1.3329 1.3329 1.6612 1.1281 1.1281 0.9003 0.9003
0.7439 0.7439 0.9438 0.3487 0.3487 0.7772 0.7772 0.3147 0.3147 0.4976
0.4976 0.1656 0.1656 0.0107 0.0260 0.0260 0.0521 0.5879 0.5879 0.5336
0.5336 0.4179 0.4179 0.4503 0.4503 0.4246 0.2960 0.2960 0.2645 0.2645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8749.41877177
-Hartree energ DENC = -12075.34352929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.58315346
PAW double counting = 12721.83734589 -12163.12762656
entropy T*S EENTRO = 0.02507389
eigenvalues EBANDS = -765.80289351
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.72896778 eV
energy without entropy = -172.75404167 energy(sigma->0) = -172.73732574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 86) ---------------------------------------
eigenvalue-minimisations : 1820
total energy-change (2. order) : 0.2784604E-03 (-0.6734169E-05)
number of electron 135.9999983 magnetization 1.6729768
augmentation part -7.3068765 magnetization 0.0809613
Broyden mixing:
rms(total) = 0.20296E-01 rms(broyden)= 0.20296E-01
rms(prec ) = 0.21716E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7063
2.6610 2.2740 2.2740 1.3578 1.3578 1.4095 0.9842 0.9842 1.1854 1.1854
1.1725 0.9273 0.9273 0.3169 0.3169 0.7302 0.7302 0.5022 0.5022 0.2923
0.2923 0.0168 0.0203 0.0203 0.1606 0.1606 0.6235 0.6235 0.1176 0.1471
0.4279 0.4279 0.2943 0.2943 0.5398 0.5398 0.5077 0.5077 0.3229 0.4111
0.4111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8749.41877177
-Hartree energ DENC = -12075.23408038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.58396673
PAW double counting = 12721.67114067 -12162.96122023
entropy T*S EENTRO = 0.02506795
eigenvalues EBANDS = -765.91144586
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.72868932 eV
energy without entropy = -172.75375727 energy(sigma->0) = -172.73704530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 87) ---------------------------------------
eigenvalue-minimisations : 2122
total energy-change (2. order) :-0.8997137E-02 (-0.8094021E-03)
number of electron 135.9999983 magnetization 1.6740732
augmentation part -7.3066941 magnetization 0.1071886
Broyden mixing:
rms(total) = 0.23222E-01 rms(broyden)= 0.23220E-01
rms(prec ) = 0.24722E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7190
2.6928 2.2489 2.2489 1.2254 1.2254 1.2886 1.2886 1.4418 1.4418 1.1342
1.1342 0.9355 0.9355 0.2889 0.2889 0.7111 0.7111 0.5197 0.5197 0.2875
0.2875 0.0196 0.0182 0.0182 0.1971 0.1971 0.1578 0.1578 0.5945 0.5945
0.4674 0.4674 0.2893 0.2893 0.6125 0.5621 0.5308 0.5308 0.4894 0.3226
0.4131 0.4131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8749.41877177
-Hartree energ DENC = -12074.70609654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.59479632
PAW double counting = 12721.20004420 -12162.48946902
entropy T*S EENTRO = 0.02439916
eigenvalues EBANDS = -766.43758320
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.73768646 eV
energy without entropy = -172.76208562 energy(sigma->0) = -172.74581951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 88) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.7984609E-03 (-0.5824107E-04)
number of electron 135.9999983 magnetization 1.6768829
augmentation part -7.3066716 magnetization 0.1102092
Broyden mixing:
rms(total) = 0.23919E-01 rms(broyden)= 0.23919E-01
rms(prec ) = 0.25625E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7283
2.5313 2.5313 2.8672 1.4026 1.3485 1.3485 0.7590 1.5525 1.5525 0.9283
0.9283 1.0136 1.0136 0.3053 0.3053 0.6753 0.6753 0.0753 0.2793 0.2793
0.1217 0.1217 0.0183 0.0183 0.5236 0.5236 0.7104 0.7104 0.1580 0.1580
0.2743 0.2743 0.4763 0.4763 0.5981 0.5981 0.5274 0.5274 0.5163 0.3296
0.4694 0.4065 0.4065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8749.41877177
-Hartree energ DENC = -12074.77094347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.59500202
PAW double counting = 12720.37209163 -12161.66181367
entropy T*S EENTRO = 0.02437682
eigenvalues EBANDS = -766.37300946
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.73848492 eV
energy without entropy = -172.76286174 energy(sigma->0) = -172.74661052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 89) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.5852191E-03 (-0.8354773E-04)
number of electron 135.9999983 magnetization 1.6829327
augmentation part -7.3063112 magnetization 0.1136222
Broyden mixing:
rms(total) = 0.24584E-01 rms(broyden)= 0.24584E-01
rms(prec ) = 0.26852E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7950
4.1050 4.1050 2.9042 1.4057 1.4057 1.0107 1.4939 1.4939 0.5181 0.9664
0.9664 0.9684 0.9684 0.8357 0.8357 0.2645 0.2645 0.3595 0.3595 0.5561
0.5561 0.6670 0.6670 0.0394 0.0174 0.0174 0.1800 0.1800 0.1420 0.1420
0.5591 0.5591 0.2783 0.2783 0.5949 0.5949 0.5534 0.5446 0.5446 0.4743
0.4743 0.3019 0.4133 0.4133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8749.41877177
-Hartree energ DENC = -12074.98932580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.59259858
PAW double counting = 12720.12946476 -12161.41955159
entropy T*S EENTRO = 0.02441637
eigenvalues EBANDS = -766.15729055
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.73907014 eV
energy without entropy = -172.76348650 energy(sigma->0) = -172.74720892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 90) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.3689194E-03 (-0.1390542E-03)
number of electron 135.9999983 magnetization 1.6613947
augmentation part -7.3059101 magnetization 0.0858546
Broyden mixing:
rms(total) = 0.25596E-01 rms(broyden)= 0.25596E-01
rms(prec ) = 0.28761E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7757
3.4741 3.4741 2.6895 1.8056 1.8056 0.8594 1.1605 1.1605 0.6613 1.2635
0.8920 0.8920 0.8381 0.8381 0.2292 0.2292 0.2301 0.2301 0.4833 0.4833
0.5305 0.5305 0.5920 0.5920 0.0288 0.0087 0.0294 0.1620 0.1620 0.1729
0.1729 0.5807 0.5807 0.6058 0.5881 0.5243 0.3645 0.3645 0.3694 0.3694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8749.41877177
-Hartree energ DENC = -12075.25693094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.58850404
PAW double counting = 12719.65188964 -12160.94252576
entropy T*S EENTRO = 0.02453645
eigenvalues EBANDS = -765.89298182
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.73870122 eV
energy without entropy = -172.76323767 energy(sigma->0) = -172.74688003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 91) ---------------------------------------
eigenvalue-minimisations : 2198
total energy-change (2. order) :-0.7878648E-02 (-0.6656637E-03)
number of electron 135.9999983 magnetization 1.6692408
augmentation part -7.3060915 magnetization 0.1309955
Broyden mixing:
rms(total) = 0.27513E-01 rms(broyden)= 0.27511E-01
rms(prec ) = 0.29724E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7786
3.3893 3.3893 2.0100 2.6680 1.8044 1.8044 0.6324 0.9791 0.9791 1.2821
0.8421 0.8421 0.2241 0.2241 0.8026 0.8026 0.5877 0.5877 0.2143 0.2143
0.4946 0.4946 0.0309 0.0078 0.0288 0.1857 0.1857 0.1187 0.1187 0.5275
0.5275 0.6670 0.3596 0.3596 0.5881 0.5881 0.3815 0.3815 0.5534 0.5224
0.5224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8749.41877177
-Hartree energ DENC = -12074.33920844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.60354239
PAW double counting = 12722.47824627 -12163.76737525
entropy T*S EENTRO = 0.02363233
eigenvalues EBANDS = -766.80414763
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.74657986 eV
energy without entropy = -172.77021219 energy(sigma->0) = -172.75445731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 92) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.1572266E-02 (-0.8601115E-04)
number of electron 135.9999983 magnetization 1.6733941
augmentation part -7.3059616 magnetization 0.1229161
Broyden mixing:
rms(total) = 0.28080E-01 rms(broyden)= 0.28080E-01
rms(prec ) = 0.31115E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7951
3.6751 3.0542 3.0542 2.6223 1.7710 1.7710 0.7718 1.3818 1.0244 1.0244
0.6943 0.6943 0.6155 0.6155 0.7924 0.7924 0.1999 0.1999 0.6293 0.6293
0.2369 0.2369 0.6733 0.6381 0.6381 0.5031 0.5031 0.0472 0.0056 0.0317
0.0926 0.0926 0.1986 0.1986 0.3029 0.3029 0.5614 0.4952 0.4952 0.3887
0.3887 0.3485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8749.41877177
-Hartree energ DENC = -12074.74516728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.59731217
PAW double counting = 12722.91442495 -12164.20419457
entropy T*S EENTRO = 0.02390727
eigenvalues EBANDS = -766.40248105
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.74500760 eV
energy without entropy = -172.76891487 energy(sigma->0) = -172.75297669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 93) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.1689579E-03 (-0.3423544E-04)
number of electron 135.9999983 magnetization 1.6732732
augmentation part -7.3057316 magnetization 0.1190594
Broyden mixing:
rms(total) = 0.28910E-01 rms(broyden)= 0.28910E-01
rms(prec ) = 0.32536E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7888
2.8016 3.1587 3.1587 2.6171 1.8415 1.8415 1.5110 0.9647 0.9647 0.8538
0.8538 0.4618 0.8722 0.8722 0.6739 0.6739 0.8149 0.2344 0.2344 0.6363
0.6363 0.6365 0.6365 0.4174 0.4174 0.2314 0.2314 0.0183 0.0014 0.0321
0.4571 0.4571 0.1058 0.1413 0.2224 0.2224 0.5294 0.4941 0.4941 0.3432
0.3432 0.4035 0.4035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8749.41877177
-Hartree energ DENC = -12074.89035939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.59464703
PAW double counting = 12723.25050116 -12164.54060800
entropy T*S EENTRO = 0.02397765
eigenvalues EBANDS = -766.25985620
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.74517656 eV
energy without entropy = -172.76915420 energy(sigma->0) = -172.75316910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 94) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) : 0.6418910E-05 (-0.2678414E-05)
number of electron 135.9999983 magnetization 1.6732732
augmentation part -7.3057316 magnetization 0.1190594
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8749.41877177
-Hartree energ DENC = -12074.88494970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.59474412
PAW double counting = 12723.22103472 -12164.51113238
entropy T*S EENTRO = 0.02397568
eigenvalues EBANDS = -766.26516959
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.74517014 eV
energy without entropy = -172.76914581 energy(sigma->0) = -172.75316203
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.5201 0.7089
(the norm of the test charge is 1.0000)
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6 -89.9427 7 -89.9109 8 -89.9942 9 -89.9412 10 -89.9120
11 -90.0485 12 -89.7751 13 -89.9610 14 -89.6428 15 -89.9407
16 -89.9494 17 -89.2877 18 -89.4101 19 -89.6935 20 -89.8992
21 -89.8121 22 -89.8498 23 -89.6671 24 -90.1468 25 -89.9280
26 -89.8761 27 -90.7231 28 -89.8085 29 -89.9383 30 -89.6868
31 -89.9689 32 -89.9612 33 -33.7211 34 -36.1383 35 -40.3837
36 -69.8739
E-fermi : -0.7006 XC(G=0): -4.5543 alpha+bet : -4.8040
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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k-point 4 : 0.5000 0.0000 0.5000
band No. band energies occupation
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spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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62 -1.4775 1.00000
63 -1.3833 1.00001
64 -1.1368 1.00426
65 -1.0817 1.01071
66 -1.0045 1.02677
67 -0.8543 0.98165
68 -0.6495 0.29148
69 -0.4038 -0.02836
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100 3.4667 -0.00000
101 3.5002 -0.00000
102 3.5291 -0.00000
103 3.5720 -0.00000
104 3.7095 -0.00000
105 3.8402 -0.00000
106 3.9753 -0.00000
k-point 4 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -17.7027 1.00000
2 -12.1480 1.00000
3 -11.9206 1.00000
4 -11.7814 1.00000
5 -11.6264 1.00000
6 -11.1365 1.00000
7 -10.9150 1.00000
8 -10.2452 1.00000
9 -10.2092 1.00000
10 -9.8938 1.00000
11 -9.8031 1.00000
12 -9.6335 1.00000
13 -9.6157 1.00000
14 -9.2126 1.00000
15 -9.1235 1.00000
16 -8.9513 1.00000
17 -8.7012 1.00000
18 -8.0219 1.00000
19 -7.8226 1.00000
20 -7.4993 1.00000
21 -7.3061 1.00000
22 -7.1954 1.00000
23 -7.0517 1.00000
24 -6.9038 1.00000
25 -6.6679 1.00000
26 -6.4037 1.00000
27 -6.0679 1.00000
28 -5.7889 1.00000
29 -5.6057 1.00000
30 -5.5290 1.00000
31 -5.2797 1.00000
32 -5.2043 1.00000
33 -4.9924 1.00000
34 -4.8321 1.00000
35 -4.6467 1.00000
36 -4.4898 1.00000
37 -4.4321 1.00000
38 -4.3130 1.00000
39 -4.2066 1.00000
40 -4.1361 1.00000
41 -3.9771 1.00000
42 -3.9407 1.00000
43 -3.7652 1.00000
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46 -3.3930 1.00000
47 -3.2291 1.00000
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50 -3.0192 1.00000
51 -2.9425 1.00000
52 -2.7137 1.00000
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55 -2.2934 1.00000
56 -2.2059 1.00000
57 -2.1234 1.00000
58 -2.0111 1.00000
59 -1.7505 1.00000
60 -1.6935 1.00000
61 -1.6066 1.00000
62 -1.3162 1.00006
63 -1.2791 1.00017
64 -1.2755 1.00019
65 -1.0118 1.02510
66 -0.9311 1.03458
67 -0.8473 0.97115
68 -0.5982 0.12335
69 -0.2366 -0.00249
70 -0.1021 -0.00010
71 0.4259 -0.00000
72 0.5717 -0.00000
73 0.7867 -0.00000
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88 2.5625 -0.00000
89 2.7000 -0.00000
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92 2.8364 -0.00000
93 2.9179 -0.00000
94 3.0311 -0.00000
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96 3.2606 -0.00000
97 3.2674 -0.00000
98 3.3827 -0.00000
99 3.4466 -0.00000
100 3.4677 -0.00000
101 3.5275 -0.00000
102 3.6028 -0.00000
103 3.7055 -0.00000
104 3.7555 -0.00000
105 3.7983 -0.00000
106 3.9350 -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
19.131 26.696 -0.002 0.002 0.000 -0.004 0.003 0.000
26.696 37.256 -0.003 0.002 0.000 -0.006 0.004 0.000
-0.002 -0.003 4.284 -0.000 -0.001 7.988 -0.000 -0.001
0.002 0.002 -0.000 4.283 0.000 -0.000 7.987 0.000
0.000 0.000 -0.001 0.000 4.284 -0.001 0.000 7.988
-0.004 -0.006 7.988 -0.000 -0.001 14.905 -0.001 -0.002
0.003 0.004 -0.000 7.987 0.000 -0.001 14.903 0.000
0.000 0.000 -0.001 0.000 7.988 -0.002 0.000 14.904
pseudopotential strength for first ion, spin component: 2
19.131 26.695 -0.002 0.002 -0.000 -0.004 0.003 -0.000
26.695 37.255 -0.003 0.002 -0.000 -0.006 0.004 -0.000
-0.002 -0.003 4.284 -0.000 -0.001 7.988 -0.000 -0.001
0.002 0.002 -0.000 4.283 0.000 -0.000 7.986 0.000
-0.000 -0.000 -0.001 0.000 4.284 -0.001 0.000 7.987
-0.004 -0.006 7.988 -0.000 -0.001 14.905 -0.001 -0.002
0.003 0.004 -0.000 7.986 0.000 -0.001 14.902 0.000
-0.000 -0.000 -0.001 0.000 7.987 -0.002 0.000 14.904
total augmentation occupancy for first ion, spin component: 1
4.942 -1.791 -1.332 -0.093 0.005 0.411 0.039 -0.001
-1.791 0.890 0.987 0.054 0.000 -0.237 -0.021 -0.001
-1.332 0.987 2.045 0.224 0.128 -0.391 -0.065 -0.026
-0.093 0.054 0.224 2.478 0.013 -0.066 -0.527 -0.011
0.005 0.000 0.128 0.013 2.764 -0.026 -0.011 -0.633
0.411 -0.237 -0.391 -0.066 -0.026 0.086 0.019 0.006
0.039 -0.021 -0.065 -0.527 -0.011 0.019 0.119 0.004
-0.001 -0.001 -0.026 -0.011 -0.633 0.006 0.004 0.153
total augmentation occupancy for first ion, spin component: 2
0.001 -0.000 0.001 -0.000 0.001 -0.000 0.000 -0.000
-0.000 0.000 0.001 -0.000 0.000 -0.000 0.000 0.000
0.001 0.001 0.002 -0.001 0.005 -0.000 0.000 -0.001
-0.000 -0.000 -0.001 -0.001 0.003 0.000 0.000 -0.000
0.001 0.000 0.005 0.003 -0.002 -0.001 -0.000 0.000
-0.000 -0.000 -0.000 0.000 -0.001 0.000 -0.000 0.000
0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
-0.000 0.000 -0.001 -0.000 0.000 0.000 0.000 -0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 24.83226 24.83226 24.83226
Ewald 11344.25897-13219.01848 10624.16591 25.61128 -1.38520 118.00324
Hartree 11792.68339-11064.06644 11339.56408 16.66010 8.18561 21.84797
E(xc) -431.06591 -430.52293 -430.71663 -0.22402 0.04896 0.45402
Local -24796.38287 22655.56638-23614.37723 -49.43158 -10.86960 -128.24302
n-local 1254.40455 1209.10549 1228.29771 5.31750 -3.12353 3.19190
augment -193.52763 -189.79704 -191.41656 -0.63596 0.18114 0.38635
Kinetic 1012.02711 1012.52221 1024.91341 5.58611 8.96040 -25.88747
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 7.2298655 -1.3785498 5.2629469 2.8834321 1.9977748 -10.2470269
in kB 7.0935695 -1.3525616 5.1637308 2.8290742 1.9601131 -10.0538519
external PRESSURE = 3.6349129 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1632.96
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 19.663100000 0.000000000 0.000000000 0.050856681 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 19.663100000 10.837260000 0.130495491 0.050856681 0.092274246
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.222E+01 -.254E+03 -.666E-01 0.222E+01 0.255E+03 -.697E+00 -.292E-02 -.521E+00 0.728E+00 0.108E-01 -.119E+00 0.558E-01
0.289E+01 0.277E+03 0.269E+02 -.315E+01 -.278E+03 -.270E+02 0.193E+00 0.836E+00 0.158E+00 -.335E-02 -.707E-02 -.702E-02
0.406E+01 -.157E+03 0.108E+01 -.371E+01 0.157E+03 -.106E+01 -.340E+00 -.108E+00 -.263E-01 -.110E-01 -.120E+00 0.298E-01
-.790E+00 0.197E+03 0.286E+02 0.476E+00 -.197E+03 -.283E+02 0.341E+00 -.618E+00 -.446E+00 -.111E-01 -.391E-01 0.289E-01
-.404E+01 0.131E+03 -.192E+02 0.326E+01 -.129E+03 0.190E+02 0.761E+00 -.154E+01 0.130E+00 0.144E-01 -.350E-01 0.343E-01
0.632E+01 -.391E+02 0.174E+02 -.555E+01 0.377E+02 -.167E+02 -.692E+00 0.125E+01 -.693E+00 -.316E-01 -.790E-01 -.584E-01
0.106E+02 0.115E+03 -.738E+00 -.911E+01 -.116E+03 0.202E+00 -.157E+01 0.104E+01 0.534E+00 0.117E-01 -.269E-01 0.313E-01
-.449E+01 -.489E+02 0.248E+02 0.395E+01 0.491E+02 -.250E+02 0.565E+00 -.101E+00 0.228E+00 0.954E-02 -.951E-01 -.276E-01
-.295E+02 -.274E+03 0.340E+02 0.283E+02 0.274E+03 -.333E+02 0.888E+00 0.957E+00 -.757E+00 0.633E-01 -.194E+00 -.142E+00
-.306E+01 0.249E+03 -.485E+02 0.245E+01 -.250E+03 0.485E+02 0.588E+00 0.821E+00 -.481E-02 0.423E-02 0.905E-02 -.154E-01
0.805E+01 -.201E+03 -.374E+02 -.673E+01 0.201E+03 0.356E+02 -.127E+01 0.478E+00 0.156E+01 -.527E-02 -.120E+00 -.407E-01
0.363E+01 0.300E+03 0.285E+01 -.285E+01 -.302E+03 -.506E+01 -.778E+00 0.256E+01 0.221E+01 0.395E-02 0.407E-01 -.290E-01
0.297E+01 0.145E+03 0.763E+01 -.416E+01 -.144E+03 -.937E+01 0.118E+01 -.134E+01 0.180E+01 -.374E-02 -.846E-01 -.583E-01
-.165E+01 -.115E+03 -.335E+01 0.169E+01 0.115E+03 0.469E+01 -.188E+00 0.486E+00 -.135E+01 0.206E-01 -.108E+00 0.288E-01
-.432E-01 0.104E+03 -.831E+01 0.107E+01 -.104E+03 0.704E+01 -.105E+01 -.633E+00 0.128E+01 0.136E-01 -.469E-01 -.209E-01
0.455E-01 -.103E+03 -.186E+02 -.788E+00 0.102E+03 0.197E+02 0.729E+00 0.750E+00 -.894E+00 0.111E-01 -.119E+00 0.163E-02
-.240E+01 -.266E+03 0.127E+01 0.187E+01 0.269E+03 -.156E+01 0.507E+00 -.207E+01 0.295E+00 -.104E-01 -.131E+00 0.419E-01
0.243E+01 0.282E+03 0.248E+02 -.170E+01 -.282E+03 -.247E+02 -.757E+00 0.553E+00 -.209E+00 0.809E-02 0.120E-01 -.158E-02
0.938E+00 -.136E+03 0.220E+01 -.671E+00 0.136E+03 -.286E+01 -.279E+00 0.229E-01 0.598E+00 0.797E-02 -.101E+00 0.459E-01
-.505E+01 0.177E+03 0.283E+02 0.460E+01 -.178E+03 -.273E+02 0.448E+00 0.106E+01 -.108E+01 0.691E-02 -.298E-01 0.372E-01
-.698E+01 0.121E+03 -.167E+02 0.638E+01 -.120E+03 0.163E+02 0.650E+00 -.186E+01 0.329E+00 -.224E-01 -.375E-01 0.283E-01
-.403E+01 -.452E+02 0.149E+02 0.327E+01 0.456E+02 -.152E+02 0.846E+00 -.347E+00 0.268E+00 0.169E-01 -.136E+00 -.400E-01
0.580E+01 0.117E+03 -.665E+01 -.417E+01 -.116E+03 0.646E+01 -.161E+01 -.698E+00 0.117E+00 -.446E-02 -.497E-01 0.530E-01
-.502E+01 -.116E+03 0.414E+02 0.448E+01 0.115E+03 -.420E+02 0.657E+00 0.108E+01 0.552E+00 0.787E-02 -.100E+00 -.980E-03
0.610E+02 -.216E+03 0.733E+02 -.611E+02 0.215E+03 -.739E+02 -.275E+00 0.682E+00 0.502E+00 -.482E-01 -.175E+00 -.808E-01
-.343E+01 0.245E+03 -.522E+02 0.304E+01 -.246E+03 0.515E+02 0.382E+00 0.998E+00 0.714E+00 -.491E-02 0.202E-01 -.840E-02
-.516E+02 -.167E+03 -.657E+02 0.551E+02 0.168E+03 0.633E+02 -.359E+01 -.120E+01 0.235E+01 0.178E-01 -.287E+00 -.618E-01
0.470E+01 0.297E+03 0.204E+01 -.427E+01 -.299E+03 -.390E+01 -.396E+00 0.222E+01 0.191E+01 -.444E-02 0.353E-01 -.367E-01
-.128E+01 0.132E+03 0.831E+01 0.760E+00 -.131E+03 -.918E+01 0.521E+00 -.116E+01 0.108E+01 -.493E-03 -.466E-01 -.580E-01
0.247E+01 -.126E+03 -.491E+01 -.185E+01 0.125E+03 0.612E+01 -.662E+00 0.926E+00 -.114E+01 -.181E-01 -.121E+00 0.213E-01
-.756E-01 0.101E+03 -.928E+01 0.641E+00 -.101E+03 0.723E+01 -.545E+00 0.241E+00 0.215E+01 -.142E-01 -.543E-01 -.365E-01
-.306E+01 -.957E+02 -.140E+02 0.282E+01 0.952E+02 0.166E+02 0.268E+00 0.102E+01 -.297E+01 -.124E-01 -.129E+00 -.173E-02
-.634E+01 -.643E+02 -.111E+02 0.643E+01 0.643E+02 0.112E+02 0.167E-03 -.375E-01 0.801E-01 0.116E-01 0.214E-02 0.640E-01
-.681E+01 -.716E+02 0.965E+01 0.725E+01 0.713E+02 -.100E+02 -.554E-01 -.143E+00 0.268E-01 -.981E-02 -.316E-01 -.122E+00
0.132E+02 -.127E+03 0.220E+02 -.129E+02 0.134E+03 -.237E+02 0.101E+01 -.611E+01 0.263E+01 -.682E-01 -.384E-01 -.415E-01
0.167E+02 -.364E+03 -.560E+02 -.173E+02 0.365E+03 0.673E+02 -.192E+00 -.411E+00 -.112E+02 -.256E+00 -.398E+00 -.620E-01
-----------------------------------------------------------------------------------------------
0.403E+01 0.383E+01 -.980E+00 0.000E+00 -.568E-13 -.426E-13 -.372E+01 -.943E+00 0.140E+01 -.299E+00 -.294E+01 -.450E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.73320 10.07878 1.19191 0.004375 0.051449 0.021216
6.70499 4.76472 4.69875 -0.064194 0.048527 -0.006764
1.07786 9.14677 2.00254 -0.001122 0.038610 0.028740
0.95822 5.75831 3.76546 0.015079 -0.083733 -0.098720
6.37815 6.49301 0.32859 -0.007733 0.026578 -0.019978
7.11134 8.22590 5.49206 0.053970 -0.195096 -0.027424
0.66632 6.68821 1.65429 -0.060564 -0.051834 0.029778
1.32029 8.15346 4.08062 0.037221 -0.030959 0.067898
6.27628 10.78385 5.74189 -0.221617 0.732312 -0.203927
5.96942 4.80917 9.55149 -0.018380 -0.019608 -0.003844
0.40406 9.84796 6.94175 0.046193 0.184300 -0.224370
0.26526 4.09766 8.36836 0.006822 -0.008586 -0.031102
6.85082 6.15169 6.59666 -0.014364 -0.032201 -0.002431
6.59641 8.65382 10.19280 -0.129793 0.040734 0.018262
1.17615 6.40459 7.89891 -0.007770 0.008091 -0.006851
0.83795 8.56429 8.85775 -0.002924 -0.127869 0.196784
2.97159 10.30727 1.19777 -0.028822 0.011387 0.049100
2.87812 4.74658 4.73120 -0.021568 -0.008559 -0.035367
4.80825 9.04643 2.10108 -0.004182 -0.022520 -0.013277
4.76725 5.75732 3.84311 0.004206 -0.033953 -0.033812
2.59083 6.60249 0.34861 0.025316 -0.013352 0.021982
3.21790 8.45191 5.53113 0.100359 -0.070175 -0.015089
4.52305 6.68960 1.71846 0.010324 0.005339 -0.017960
5.18877 9.00918 4.41779 0.123618 0.078751 -0.097998
2.29180 10.54741 5.74690 -0.439870 -0.142422 -0.206641
2.09716 4.87967 9.60902 -0.012149 0.013738 0.013122
4.51989 10.32181 7.15553 -0.027536 -0.401525 -0.130954
4.03204 4.13026 8.42319 0.031053 0.051733 0.011891
3.04940 6.31100 6.47424 0.002255 -0.329593 0.141989
2.74680 8.76875 10.23920 -0.061657 0.037056 0.099171
4.93125 6.41171 7.89916 0.005885 0.142226 0.059773
4.63954 8.58039 8.90492 0.019295 0.397649 -0.349073
5.16868 13.48101 7.68353 0.108740 -0.030930 0.311332
4.87797 13.28409 5.80675 0.377064 -0.462639 -0.453055
3.21948 12.47097 6.35056 1.249754 0.028332 0.890235
3.35286 11.52226 6.74974 -1.097286 0.168743 0.017365
-----------------------------------------------------------------------------------
total drift: 0.009890 -0.055668 -0.033858
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -172.7451701369 eV
energy without entropy= -172.7691458146 energy(sigma->0) = -172.75316203
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.2 %
volume of typ 2: 0.0 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.795 0.820 0.047 1.662
2 0.792 0.818 0.048 1.658
3 0.750 0.864 0.065 1.679
4 0.744 0.885 0.064 1.693
5 0.747 0.893 0.066 1.706
6 0.756 0.891 0.078 1.725
7 0.745 0.878 0.067 1.690
8 0.762 0.859 0.073 1.694
9 0.804 0.786 0.057 1.646
10 0.764 0.842 0.059 1.665
11 0.755 0.886 0.066 1.707
12 0.839 0.735 0.048 1.621
13 0.745 0.875 0.078 1.698
14 0.739 0.913 0.070 1.723
15 0.735 0.901 0.070 1.706
16 0.736 0.905 0.064 1.705
17 0.811 0.791 0.045 1.647
18 0.796 0.816 0.049 1.662
19 0.741 0.880 0.064 1.685
20 0.766 0.836 0.052 1.655
21 0.747 0.888 0.066 1.701
22 0.742 0.910 0.081 1.732
23 0.732 0.915 0.063 1.710
24 0.745 0.867 0.070 1.682
25 0.787 0.848 0.126 1.761
26 0.762 0.847 0.060 1.669
27 0.737 0.837 0.137 1.711
28 0.836 0.738 0.047 1.620
29 0.748 0.873 0.079 1.700
30 0.738 0.901 0.071 1.710
31 0.731 0.904 0.070 1.705
32 0.738 0.891 0.059 1.688
33 0.109 0.000 0.000 0.109
34 0.111 0.000 0.000 0.111
35 0.148 0.004 0.000 0.152
36 0.983 2.172 0.012 3.166
--------------------------------------------------
tot 25.72 29.67 2.17 57.55
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.000 -0.000 -0.000 -0.000
2 0.004 0.017 -0.000 0.021
3 -0.000 0.001 -0.000 0.001
4 0.000 0.009 0.000 0.009
5 0.000 -0.000 -0.000 0.000
6 0.000 0.006 -0.001 0.006
7 -0.000 -0.003 0.001 -0.003
8 -0.000 0.003 0.000 0.003
9 0.011 -0.005 -0.000 0.006
10 -0.000 0.002 0.000 0.002
11 0.001 -0.011 0.001 -0.009
12 -0.000 -0.002 0.000 -0.002
13 -0.000 0.001 0.000 0.002
14 -0.000 -0.001 -0.000 -0.002
15 -0.000 -0.003 0.000 -0.003
16 0.000 0.002 -0.000 0.002
17 -0.001 -0.005 0.000 -0.006
18 0.001 0.008 0.000 0.009
19 0.000 -0.002 -0.000 -0.002
20 -0.000 -0.000 0.000 -0.000
21 0.001 -0.000 0.000 0.000
22 0.000 0.002 -0.000 0.002
23 -0.000 -0.001 0.000 -0.001
24 0.000 -0.006 0.000 -0.006
25 -0.001 -0.002 0.001 -0.002
26 0.000 0.001 -0.000 0.001
27 -0.000 -0.002 0.000 -0.002
28 -0.000 0.001 -0.000 0.000
29 -0.000 -0.002 -0.000 -0.002
30 -0.000 0.000 -0.000 -0.000
31 -0.000 -0.001 0.000 -0.001
32 -0.000 0.001 -0.000 0.001
33 0.103 0.000 0.000 0.103
34 0.069 0.000 0.000 0.069
35 -0.000 0.000 0.000 0.000
36 0.000 0.027 0.000 0.027
--------------------------------------------------
tot 0.19 0.03 0.00 0.22
total amount of memory used by VASP MPI-rank0 357750. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3911. kBytes
fftplans : 29182. kBytes
grid : 90808. kBytes
one-center: 221. kBytes
wavefun : 203628. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 944.772
User time (sec): 916.515
System time (sec): 28.257
Elapsed time (sec): 946.324
Maximum memory used (kb): 951572.
Average memory used (kb): N/A
Minor page faults: 299783
Major page faults: 0
Voluntary context switches: 31243