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 22:50:26
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 0.883 0.513 0.111- 14 2.33 3 2.36 19 2.36
2 0.877 0.244 0.437- 20 2.34 13 2.35 4 2.35
3 0.144 0.466 0.186- 8 2.30 1 2.36 17 2.36 7 2.53
4 0.128 0.293 0.349- 7 2.32 2 2.35 18 2.37 8 2.45
5 0.836 0.331 0.033- 23 2.33 7 2.36 14 2.37 10 2.37
6 0.934 0.419 0.509- 24 2.33 8 2.34 13 2.36 11 2.38
7 0.090 0.340 0.155- 4 2.32 21 2.33 5 2.36 3 2.53
8 0.175 0.415 0.376- 3 2.30 6 2.34 22 2.41 4 2.45
9 0.814 0.551 0.535- 27 2.33 11 2.34 24 2.47
10 0.781 0.245 0.883- 28 2.33 5 2.37 12 2.41 31 2.52
11 0.046 0.503 0.645- 9 2.34 16 2.36 6 2.38 25 2.39
12 0.038 0.210 0.772- 26 2.35 10 2.41 15 2.53
13 0.897 0.314 0.611- 31 2.34 2 2.35 6 2.36 15 2.40
14 0.864 0.440 0.943- 32 2.32 1 2.33 16 2.34 5 2.37
15 0.158 0.327 0.731- 29 2.34 16 2.38 13 2.40 26 2.47 12 2.53
16 0.114 0.437 0.820- 14 2.34 11 2.36 30 2.37 15 2.38
17 0.391 0.525 0.113- 3 2.36 30 2.38 19 2.41
18 0.377 0.241 0.439- 20 2.32 29 2.35 4 2.37
19 0.633 0.461 0.196- 24 2.35 1 2.36 23 2.41 17 2.41
20 0.623 0.293 0.356- 18 2.32 23 2.33 2 2.34
21 0.341 0.337 0.034- 7 2.33 30 2.37 23 2.37 26 2.39
22 0.430 0.426 0.505- 25 2.29 24 2.30 29 2.33 8 2.41
23 0.594 0.341 0.161- 5 2.33 20 2.33 21 2.37 19 2.41
24 0.685 0.460 0.410- 22 2.30 6 2.33 19 2.35 9 2.47
25 0.327 0.531 0.562- 36 1.76 22 2.29 11 2.39 27 2.47
26 0.276 0.249 0.889- 12 2.35 21 2.39 28 2.39 15 2.47
27 0.601 0.527 0.681- 9 2.33 32 2.35 25 2.47
28 0.530 0.212 0.779- 10 2.33 26 2.39 31 2.50
29 0.401 0.321 0.600- 22 2.33 15 2.34 18 2.35 31 2.37
30 0.364 0.447 0.947- 32 2.34 16 2.37 21 2.37 17 2.38
31 0.647 0.328 0.731- 13 2.34 29 2.37 32 2.39 28 2.50 10 2.52
32 0.612 0.437 0.823- 14 2.32 30 2.34 27 2.35 31 2.39
33 0.661 0.659 0.725-
34 0.584 0.655 0.525-
35 0.346 0.636 0.526- 36 1.02
36 0.440 0.609 0.570- 35 1.02 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)
0.882840560 0.513455990 0.110912700
0.877418150 0.244199760 0.436533380
0.144410990 0.465886780 0.185790030
0.128428290 0.292985340 0.349107130
0.835873420 0.330590810 0.032656390
0.934043410 0.419341920 0.508587730
0.090005460 0.340285860 0.154811760
0.175393810 0.415343000 0.376112910
0.814436680 0.551339500 0.534694540
0.781395210 0.245467600 0.882501970
0.046404260 0.503345860 0.645042570
0.038242850 0.209683930 0.772482480
0.897280780 0.314451050 0.611166240
0.863734730 0.439998950 0.942930300
0.158015300 0.327222440 0.730835070
0.114158800 0.436552670 0.819925500
0.391216110 0.525158770 0.113327430
0.377336320 0.241296160 0.438941200
0.633113470 0.461314700 0.196251960
0.623094610 0.293259740 0.356125770
0.340979690 0.336843920 0.034337840
0.430083680 0.426347130 0.505103240
0.593806340 0.341202600 0.160566230
0.684539100 0.459544910 0.409798300
0.326644830 0.531004640 0.561880280
0.276431460 0.249244270 0.888769660
0.600806530 0.527294370 0.681270140
0.529530180 0.211721600 0.778547840
0.400632310 0.320761160 0.600014530
0.363551030 0.447150850 0.947103880
0.646553490 0.327638280 0.731283260
0.612436690 0.437107180 0.823445660
0.660674960 0.658826560 0.725264500
0.583742450 0.654685660 0.525046170
0.346087090 0.636393470 0.525961990
0.439568830 0.608555360 0.569554030
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)
0.88284056 0.51345599 0.11091270
0.87741815 0.24419976 0.43653338
0.14441099 0.46588678 0.18579003
0.12842829 0.29298534 0.34910713
0.83587342 0.33059081 0.03265639
0.93404341 0.41934192 0.50858773
0.09000546 0.34028586 0.15481176
0.17539381 0.41534300 0.37611291
0.81443668 0.55133950 0.53469454
0.78139521 0.24546760 0.88250197
0.04640426 0.50334586 0.64504257
0.03824285 0.20968393 0.77248248
0.89728078 0.31445105 0.61116624
0.86373473 0.43999895 0.94293030
0.15801530 0.32722244 0.73083507
0.11415880 0.43655267 0.81992550
0.39121611 0.52515877 0.11332743
0.37733632 0.24129616 0.43894120
0.63311347 0.46131470 0.19625196
0.62309461 0.29325974 0.35612577
0.34097969 0.33684392 0.03433784
0.43008368 0.42634713 0.50510324
0.59380634 0.34120260 0.16056623
0.68453910 0.45954491 0.40979830
0.32664483 0.53100464 0.56188028
0.27643146 0.24924427 0.88876966
0.60080653 0.52729437 0.68127014
0.52953018 0.21172160 0.77854784
0.40063231 0.32076116 0.60001453
0.36355103 0.44715085 0.94710388
0.64655349 0.32763828 0.73128326
0.61243669 0.43710718 0.82344566
0.66067496 0.65882656 0.72526450
0.58374245 0.65468566 0.52504617
0.34608709 0.63639347 0.52596199
0.43956883 0.60855536 0.56955403
position of ions in cartesian coordinates (Angst):
6.76529550 10.09613648 1.20198977
6.72374303 4.80172430 4.73082574
1.10663586 9.16077834 2.01345486
0.98415883 5.76100004 3.78336474
6.40538160 6.50044016 0.35390579
7.15766806 8.24556211 5.51169746
0.68972084 6.69107489 1.67773529
1.34406031 8.16693094 4.07603340
6.24110972 10.84104372 5.79462375
5.98790963 4.82665397 9.56390330
0.35560048 9.89733998 6.99049404
0.29305878 4.12303608 8.37159348
6.87595235 6.18308244 6.62336745
6.61888561 8.65174335 10.21878082
1.21088705 6.43420756 7.92024967
0.87481030 8.58397881 8.88574582
2.99792817 10.32624941 1.22815882
2.89156595 4.74463052 4.75691991
4.85161183 9.07087708 2.12683352
4.77483631 5.76639559 3.85942756
2.61296146 6.62339568 0.37212810
3.29577425 8.38330625 5.47393514
4.55039736 6.70910084 1.74009798
5.24569158 9.03607752 4.44109072
2.50311200 10.44119734 6.08924268
2.11832192 4.90091501 9.63182789
4.60404052 10.36824193 7.38310164
4.05784272 4.16310299 8.43732536
3.07008545 6.30715877 6.50251347
2.78592790 8.79237188 10.26401099
4.95460405 6.44238426 7.92510682
4.69316360 8.59488219 8.92389471
5.06281829 12.95457253 7.85987996
4.47327677 12.87314960 5.69006186
2.65209998 12.51346844 5.69998684
3.36845990 11.96608490 6.17240511
--------------------------------------------------------------------------------------------------------
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 357748. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3909. 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 2315
Maximum index for augmentation-charges 2076 (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) : 0.5751572E+03 (-0.3889564E+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 = 8667.01705386
-Hartree energ DENC = -11816.98631057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -270.65749420
PAW double counting = 3027.27271826 -2465.30175395
entropy T*S EENTRO = -0.00290532
eigenvalues EBANDS = -191.03110836
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 575.15724322 eV
energy without entropy = 575.16014853 energy(sigma->0) = 575.15821166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2302
total energy-change (2. order) :-0.6720419E+03 (-0.6384552E+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 = 8667.01705386
-Hartree energ DENC = -11816.98631057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -270.65749420
PAW double counting = 3027.27271826 -2465.30175395
entropy T*S EENTRO = 0.00157406
eigenvalues EBANDS = -863.07751449
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.88468354 eV
energy without entropy = -96.88625759 energy(sigma->0) = -96.88520822
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.6891387E+02 (-0.6698721E+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 = 8667.01705386
-Hartree energ DENC = -11816.98631057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -270.65749420
PAW double counting = 3027.27271826 -2465.30175395
entropy T*S EENTRO = -0.01218291
eigenvalues EBANDS = -931.97762838
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.79855439 eV
energy without entropy = -165.78637148 energy(sigma->0) = -165.79449342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2328
total energy-change (2. order) :-0.2834446E+01 (-0.2811993E+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 = 8667.01705386
-Hartree energ DENC = -11816.98631057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -270.65749420
PAW double counting = 3027.27271826 -2465.30175395
entropy T*S EENTRO = -0.01407159
eigenvalues EBANDS = -934.81018587
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.63300057 eV
energy without entropy = -168.61892897 energy(sigma->0) = -168.62831003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2432
total energy-change (2. order) :-0.1213461E+00 (-0.1212834E+00)
number of electron 135.9999977 magnetization 31.4727680
augmentation part -7.4131246 magnetization 25.9560352
Broyden mixing:
rms(total) = 0.25465E+01 rms(broyden)= 0.25462E+01
rms(prec ) = 0.26659E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8667.01705386
-Hartree energ DENC = -11816.98631057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -270.65749420
PAW double counting = 3027.27271826 -2465.30175395
entropy T*S EENTRO = -0.01420508
eigenvalues EBANDS = -934.93139848
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.75434667 eV
energy without entropy = -168.74014159 energy(sigma->0) = -168.74961164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.2408491E+02 (-0.6130065E+01)
number of electron 135.9999979 magnetization 27.0352845
augmentation part -7.4662474 magnetization 20.9052858
Broyden mixing:
rms(total) = 0.15749E+01 rms(broyden)= 0.15747E+01
rms(prec ) = 0.16447E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9390
0.9390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8667.01705386
-Hartree energ DENC = -11906.43029599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.18765093
PAW double counting = 6028.07725143 -5467.88922446
entropy T*S EENTRO = 0.02665552
eigenvalues EBANDS = -838.13026916
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -144.66943624 eV
energy without entropy = -144.69609176 energy(sigma->0) = -144.67832141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) : 0.1743834E+01 (-0.1465504E+01)
number of electron 135.9999979 magnetization 22.8179551
augmentation part -7.4725880 magnetization 15.9504628
Broyden mixing:
rms(total) = 0.10304E+01 rms(broyden)= 0.10303E+01
rms(prec ) = 0.10737E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0945
1.4743 0.7147
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8667.01705386
-Hartree energ DENC = -11964.91058997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -248.55078827
PAW double counting = 9151.41075789 -8592.24567943
entropy T*S EENTRO = 0.00082050
eigenvalues EBANDS = -780.49422002
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.92560196 eV
energy without entropy = -142.92642246 energy(sigma->0) = -142.92587546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2078
total energy-change (2. order) :-0.2379205E+01 (-0.4146639E+00)
number of electron 135.9999978 magnetization 18.6468065
augmentation part -7.4076172 magnetization 12.2390275
Broyden mixing:
rms(total) = 0.68275E+00 rms(broyden)= 0.68274E+00
rms(prec ) = 0.70453E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2739
2.2801 0.9177 0.6239
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8667.01705386
-Hartree energ DENC = -12004.53314089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -248.88097998
PAW double counting = 11549.42380104 -10990.93459681
entropy T*S EENTRO = 0.00942534
eigenvalues EBANDS = -742.25341297
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -145.30480692 eV
energy without entropy = -145.31423227 energy(sigma->0) = -145.30794870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) :-0.3128335E+01 (-0.1649471E+00)
number of electron 135.9999978 magnetization 15.7280611
augmentation part -7.3783010 magnetization 9.8543165
Broyden mixing:
rms(total) = 0.48728E+00 rms(broyden)= 0.48728E+00
rms(prec ) = 0.49346E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2142
2.5299 0.8485 0.8485 0.6298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8667.01705386
-Hartree energ DENC = -12034.36498909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -249.45363748
PAW double counting = 13173.36608589 -12615.13971184
entropy T*S EENTRO = 0.02812650
eigenvalues EBANDS = -714.73311307
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -148.43314174 eV
energy without entropy = -148.46126824 energy(sigma->0) = -148.44251724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) :-0.3998337E+01 (-0.1396514E+00)
number of electron 135.9999978 magnetization 11.5923815
augmentation part -7.3691558 magnetization 6.2198862
Broyden mixing:
rms(total) = 0.39783E+00 rms(broyden)= 0.39783E+00
rms(prec ) = 0.40225E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3141
2.8138 1.5266 0.9042 0.7338 0.5921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8667.01705386
-Hartree energ DENC = -12049.92641350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -251.35893893
PAW double counting = 13528.56508944 -12970.35650876
entropy T*S EENTRO = 0.01700741
eigenvalues EBANDS = -701.23581209
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -152.43147909 eV
energy without entropy = -152.44848649 energy(sigma->0) = -152.43714822
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1892
total energy-change (2. order) :-0.7373322E+01 (-0.3834682E+00)
number of electron 135.9999979 magnetization 7.1254748
augmentation part -7.3587399 magnetization 2.8484656
Broyden mixing:
rms(total) = 0.28380E+00 rms(broyden)= 0.28379E+00
rms(prec ) = 0.28956E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5174
3.7999 2.2399 0.9035 0.9035 0.5923 0.6654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8667.01705386
-Hartree energ DENC = -12059.53117859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.93199958
PAW double counting = 13287.18219835 -12728.70928602
entropy T*S EENTRO = -0.00629823
eigenvalues EBANDS = -694.67233466
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -159.80480139 eV
energy without entropy = -159.79850316 energy(sigma->0) = -159.80270198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2006
total energy-change (2. order) :-0.6638963E+01 (-0.5201908E+00)
number of electron 135.9999979 magnetization 5.2532729
augmentation part -7.3510623 magnetization 2.5187854
Broyden mixing:
rms(total) = 0.18549E+00 rms(broyden)= 0.18548E+00
rms(prec ) = 0.19918E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6249
5.0107 2.3913 0.9795 0.8801 0.8801 0.5850 0.6476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8667.01705386
-Hartree energ DENC = -12061.83528708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -260.15736086
PAW double counting = 12903.83001514 -12345.09633760
entropy T*S EENTRO = -0.00658396
eigenvalues EBANDS = -695.04230699
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -166.44376402 eV
energy without entropy = -166.43718006 energy(sigma->0) = -166.44156936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2068
total energy-change (2. order) :-0.2189149E+01 (-0.1730918E+00)
number of electron 135.9999978 magnetization 3.7453277
augmentation part -7.3436487 magnetization 1.6688178
Broyden mixing:
rms(total) = 0.14352E+00 rms(broyden)= 0.14352E+00
rms(prec ) = 0.16002E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7104
5.8596 2.4905 1.3067 0.9586 0.9586 0.8861 0.6184 0.6045
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8667.01705386
-Hartree energ DENC = -12059.04215881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -261.50994117
PAW double counting = 12809.24524948 -12250.45919872
entropy T*S EENTRO = 0.00876304
eigenvalues EBANDS = -698.73972378
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.63291262 eV
energy without entropy = -168.64167566 energy(sigma->0) = -168.63583364
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.1482156E+01 (-0.1321150E+00)
number of electron 135.9999978 magnetization 2.4129497
augmentation part -7.3473372 magnetization 0.8835130
Broyden mixing:
rms(total) = 0.93726E-01 rms(broyden)= 0.93719E-01
rms(prec ) = 0.10485E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8187
7.2457 2.4353 1.7447 1.0990 0.9294 0.9294 0.7938 0.5955 0.5955
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8667.01705386
-Hartree energ DENC = -12049.03849285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -262.71404081
PAW double counting = 12653.09763233 -12094.27721934
entropy T*S EENTRO = 0.01665606
eigenvalues EBANDS = -709.06370159
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.11506886 eV
energy without entropy = -170.13172492 energy(sigma->0) = -170.12062088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2142
total energy-change (2. order) :-0.8980007E+00 (-0.6954834E-01)
number of electron 135.9999978 magnetization 2.0821208
augmentation part -7.3534731 magnetization 1.0453534
Broyden mixing:
rms(total) = 0.78190E-01 rms(broyden)= 0.78183E-01
rms(prec ) = 0.90323E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7534
7.5708 2.3346 1.8425 1.4770 0.8795 0.8795 0.8096 0.6093 0.6093 0.5216
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8667.01705386
-Hartree energ DENC = -12041.03649140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -263.50847783
PAW double counting = 12619.49522406 -12060.66212945
entropy T*S EENTRO = 0.01444596
eigenvalues EBANDS = -717.17973823
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -171.01306954 eV
energy without entropy = -171.02751550 energy(sigma->0) = -171.01788486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) :-0.2325344E+00 (-0.1501656E-01)
number of electron 135.9999978 magnetization 1.9902647
augmentation part -7.3508063 magnetization 1.1859287
Broyden mixing:
rms(total) = 0.78505E-01 rms(broyden)= 0.78501E-01
rms(prec ) = 0.90347E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6050
7.5641 2.3232 1.8675 1.4564 0.8835 0.8835 0.8110 0.6137 0.6137 0.5406
0.0984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8667.01705386
-Hartree energ DENC = -12037.78073981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -263.73473126
PAW double counting = 12608.84269246 -12050.01316509
entropy T*S EENTRO = 0.01399339
eigenvalues EBANDS = -720.43775094
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -171.24560391 eV
energy without entropy = -171.25959730 energy(sigma->0) = -171.25026837
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2376
total energy-change (2. order) :-0.4322347E-01 (-0.2650566E-02)
number of electron 135.9999978 magnetization 1.9956150
augmentation part -7.3507112 magnetization 1.2735134
Broyden mixing:
rms(total) = 0.80076E-01 rms(broyden)= 0.80074E-01
rms(prec ) = 0.92380E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5131
7.5651 2.3276 1.8654 1.4706 0.8762 0.8762 0.8117 0.6097 0.6097 0.5234
0.3580 0.2634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8667.01705386
-Hartree energ DENC = -12036.49881682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -263.78494816
PAW double counting = 12599.79819840 -12040.96800790
entropy T*S EENTRO = 0.01381872
eigenvalues EBANDS = -721.71316896
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -171.28882738 eV
energy without entropy = -171.30264610 energy(sigma->0) = -171.29343362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.4943047E-02 (-0.1404151E-03)
number of electron 135.9999978 magnetization 2.0025658
augmentation part -7.3510149 magnetization 1.2716913
Broyden mixing:
rms(total) = 0.79949E-01 rms(broyden)= 0.79949E-01
rms(prec ) = 0.92013E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4776
7.5686 2.3766 1.8350 1.4799 0.8140 0.8752 0.8752 0.7892 0.6130 0.6130
0.5091 0.4298 0.4298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8667.01705386
-Hartree energ DENC = -12036.55230150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -263.78214655
PAW double counting = 12599.29804697 -12040.46803940
entropy T*S EENTRO = 0.01383381
eigenvalues EBANDS = -721.65737500
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -171.28388433 eV
energy without entropy = -171.29771814 energy(sigma->0) = -171.28849560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.6435959E-01 (-0.1017919E-01)
number of electron 135.9999978 magnetization 1.6203902
augmentation part -7.3524925 magnetization 0.8079588
Broyden mixing:
rms(total) = 0.67969E-01 rms(broyden)= 0.67967E-01
rms(prec ) = 0.77643E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5938
7.9583 1.6657 2.4963 2.0140 1.4513 0.9085 0.9085 0.9243 0.9243 0.8316
0.6150 0.6150 0.5574 0.4433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8667.01705386
-Hartree energ DENC = -12036.45021769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -263.77825478
PAW double counting = 12576.54240770 -12017.71168469
entropy T*S EENTRO = 0.01467862
eigenvalues EBANDS = -721.70055125
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -171.21952474 eV
energy without entropy = -171.23420336 energy(sigma->0) = -171.22441761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1934
total energy-change (2. order) : 0.9288576E-01 (-0.1539541E+00)
number of electron 135.9999978 magnetization 1.4401493
augmentation part -7.3557475 magnetization 0.5943874
Broyden mixing:
rms(total) = 0.44593E-01 rms(broyden)= 0.44568E-01
rms(prec ) = 0.50651E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5963
8.3911 1.6905 2.3417 2.3417 1.2200 1.2200 0.9615 0.9615 0.9137 0.9137
0.6313 0.6313 0.5989 0.5989 0.5294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8667.01705386
-Hartree energ DENC = -12032.87294096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -263.88119533
PAW double counting = 12537.42593248 -11978.61582860
entropy T*S EENTRO = 0.01816256
eigenvalues EBANDS = -725.06486647
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -171.12663898 eV
energy without entropy = -171.14480153 energy(sigma->0) = -171.13269316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.5490220E-01 (-0.2271385E+00)
number of electron 135.9999978 magnetization 1.3798773
augmentation part -7.3555752 magnetization 0.5086629
Broyden mixing:
rms(total) = 0.37283E-01 rms(broyden)= 0.37269E-01
rms(prec ) = 0.43804E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5905
8.5530 1.7820 2.4851 2.4851 1.3226 1.3226 0.9266 0.9266 0.9542 0.9542
0.7374 0.7374 0.6060 0.6060 0.5250 0.5250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8667.01705386
-Hartree energ DENC = -12031.31598199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -263.89667598
PAW double counting = 12551.36784551 -11992.57168415
entropy T*S EENTRO = 0.01690699
eigenvalues EBANDS = -726.53624449
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -171.07173678 eV
energy without entropy = -171.08864377 energy(sigma->0) = -171.07737244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) : 0.7128772E+00 (-0.4072533E-01)
number of electron 135.9999978 magnetization 1.4681792
augmentation part -7.3560587 magnetization 0.5264595
Broyden mixing:
rms(total) = 0.41711E-01 rms(broyden)= 0.41708E-01
rms(prec ) = 0.46678E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5487
8.5125 1.9123 2.4862 2.4862 1.3050 1.3050 1.1703 1.1703 0.8893 0.8893
0.7176 0.7176 0.5860 0.5860 0.5755 0.5755 0.4427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8667.01705386
-Hartree energ DENC = -12030.11510650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -263.32650757
PAW double counting = 12550.16827383 -11991.34272336
entropy T*S EENTRO = 0.01731585
eigenvalues EBANDS = -727.62420917
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.35885959 eV
energy without entropy = -170.37617543 energy(sigma->0) = -170.36463154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.6477484E+00 (-0.1881601E-01)
number of electron 135.9999978 magnetization 1.5422311
augmentation part -7.3559078 magnetization 0.4354445
Broyden mixing:
rms(total) = 0.50542E-01 rms(broyden)= 0.50539E-01
rms(prec ) = 0.57463E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4642
8.4975 1.9289 2.4640 2.4640 1.2797 1.2797 1.1684 1.1684 0.9015 0.9015
0.7290 0.7290 0.5791 0.5791 0.5590 0.5590 0.3428 0.2240
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8667.01705386
-Hartree energ DENC = -12030.49624628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -262.75540679
PAW double counting = 12550.44516608 -11991.61329805
entropy T*S EENTRO = 0.01823022
eigenvalues EBANDS = -727.17365375
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.71111123 eV
energy without entropy = -169.72934144 energy(sigma->0) = -169.71718797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2376
total energy-change (2. order) : 0.2454363E+00 (-0.3451660E-02)
number of electron 135.9999978 magnetization 1.4928332
augmentation part -7.3548522 magnetization 0.3042929
Broyden mixing:
rms(total) = 0.55384E-01 rms(broyden)= 0.55382E-01
rms(prec ) = 0.63469E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4039
8.5000 1.9229 2.4673 2.4673 1.2834 1.2834 1.1705 1.1705 0.9005 0.9005
0.7296 0.7296 0.5813 0.5813 0.5449 0.5449 0.3800 0.3800 0.1369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8667.01705386
-Hartree energ DENC = -12030.82798291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -262.53477415
PAW double counting = 12543.19267155 -11984.35398956
entropy T*S EENTRO = 0.01862233
eigenvalues EBANDS = -726.82431955
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.46567496 eV
energy without entropy = -169.48429728 energy(sigma->0) = -169.47188240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.1832314E+00 (-0.7770809E-03)
number of electron 135.9999978 magnetization 1.1195238
augmentation part -7.3551222 magnetization -0.0200525
Broyden mixing:
rms(total) = 0.52207E-01 rms(broyden)= 0.52207E-01
rms(prec ) = 0.60026E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4947
8.6956 2.6317 2.6317 1.5209 1.5209 1.4635 1.4635 1.3480 0.9539 0.9539
0.9139 0.9139 0.6882 0.6882 0.7109 0.6125 0.6125 0.5626 0.5036 0.5036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8667.01705386
-Hartree energ DENC = -12030.42729626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -262.70977946
PAW double counting = 12545.77841556 -11986.94679362
entropy T*S EENTRO = 0.01818861
eigenvalues EBANDS = -727.22573852
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.64890635 eV
energy without entropy = -169.66709495 energy(sigma->0) = -169.65496922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.7229791E+00 (-0.1832210E-01)
number of electron 135.9999978 magnetization 0.9147458
augmentation part -7.3573196 magnetization 0.1298993
Broyden mixing:
rms(total) = 0.45042E-01 rms(broyden)= 0.45037E-01
rms(prec ) = 0.51885E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5006
8.8493 2.7049 2.7049 1.6803 1.6803 1.7117 1.5878 1.5878 0.9490 0.9490
0.6568 0.6568 0.8305 0.8305 0.8011 0.5987 0.5987 0.5673 0.5673 0.5004
0.5004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8667.01705386
-Hartree energ DENC = -12027.32959703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -263.43365855
PAW double counting = 12545.64625412 -11986.83748019
entropy T*S EENTRO = 0.01492757
eigenvalues EBANDS = -730.29642876
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.37188549 eV
energy without entropy = -170.38681306 energy(sigma->0) = -170.37686135
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2232
total energy-change (2. order) :-0.4584808E-01 (-0.5434020E-02)
number of electron 135.9999978 magnetization 0.8107258
augmentation part -7.3580890 magnetization 0.1833451
Broyden mixing:
rms(total) = 0.46273E-01 rms(broyden)= 0.46269E-01
rms(prec ) = 0.53767E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4557
8.8677 2.7263 2.7263 1.7235 1.7235 1.8837 1.5600 1.5600 0.9458 0.9458
0.8179 0.8081 0.8081 0.6539 0.6539 0.5926 0.5926 0.5227 0.5227 0.4772
0.4563 0.4563
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8667.01705386
-Hartree energ DENC = -12026.46310101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -263.48905275
PAW double counting = 12548.74979415 -11989.94248256
entropy T*S EENTRO = 0.01540740
eigenvalues EBANDS = -731.15239616
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.41773358 eV
energy without entropy = -170.43314098 energy(sigma->0) = -170.42286938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2376
total energy-change (2. order) :-0.5068867E-01 (-0.2050673E-02)
number of electron 135.9999978 magnetization 0.7619273
augmentation part -7.3575952 magnetization 0.2237330
Broyden mixing:
rms(total) = 0.47492E-01 rms(broyden)= 0.47490E-01
rms(prec ) = 0.55331E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4376
8.9020 2.7147 2.7147 1.7777 1.7777 1.7994 1.6104 1.6104 0.6020 0.6020
0.9229 0.9229 0.6709 0.6709 0.8217 0.8086 0.8086 0.6030 0.6030 0.5668
0.5668 0.4942 0.4942
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8667.01705386
-Hartree energ DENC = -12026.18623172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -263.53364828
PAW double counting = 12550.55159424 -11991.74613570
entropy T*S EENTRO = 0.01609352
eigenvalues EBANDS = -731.43419165
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.46842225 eV
energy without entropy = -170.48451576 energy(sigma->0) = -170.47378675
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.7321895E-01 (-0.5876667E-03)
number of electron 135.9999978 magnetization 0.7768713
augmentation part -7.3574238 magnetization 0.2789742
Broyden mixing:
rms(total) = 0.47517E-01 rms(broyden)= 0.47516E-01
rms(prec ) = 0.55315E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3882
8.8976 2.7200 2.7200 1.7657 1.7657 1.8231 1.6029 1.6029 0.9216 0.9216
0.6176 0.6176 0.6764 0.6764 0.8248 0.8060 0.8060 0.6096 0.6096 0.5698
0.5698 0.4965 0.4965 0.1986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8667.01705386
-Hartree energ DENC = -12026.00038645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -263.59642747
PAW double counting = 12551.06281069 -11992.25910974
entropy T*S EENTRO = 0.01617142
eigenvalues EBANDS = -731.62879699
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.54164119 eV
energy without entropy = -170.55781261 energy(sigma->0) = -170.54703167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.6145158E-01 (-0.1903560E-03)
number of electron 135.9999978 magnetization 0.7615018
augmentation part -7.3573910 magnetization 0.2493725
Broyden mixing:
rms(total) = 0.48378E-01 rms(broyden)= 0.48378E-01
rms(prec ) = 0.56319E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4085
8.9560 2.7050 2.7050 1.8536 1.8536 1.8413 1.5710 1.5710 1.0214 1.0214
0.9458 0.9458 0.8338 0.8338 0.6617 0.6617 0.5517 0.5517 0.7550 0.5975
0.5975 0.5852 0.5852 0.5034 0.5034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8667.01705386
-Hartree energ DENC = -12026.08772891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -263.54415897
PAW double counting = 12550.65896677 -11991.85376362
entropy T*S EENTRO = 0.01617728
eigenvalues EBANDS = -731.53377951
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.48018961 eV
energy without entropy = -170.49636689 energy(sigma->0) = -170.48558204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.5103328E-01 (-0.1172981E-03)
number of electron 135.9999978 magnetization 0.7472306
augmentation part -7.3573879 magnetization 0.2477957
Broyden mixing:
rms(total) = 0.47849E-01 rms(broyden)= 0.47849E-01
rms(prec ) = 0.55652E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4457
8.9712 2.7693 2.7693 1.9278 1.9278 1.7213 1.7213 1.9661 1.4342 1.4342
0.9932 0.9932 0.8446 0.8446 0.6698 0.6698 0.6956 0.6956 0.7340 0.5739
0.5739 0.5648 0.5648 0.5162 0.5162 0.4955
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8667.01705386
-Hartree energ DENC = -12025.97217402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -263.58823685
PAW double counting = 12550.64336934 -11991.83929589
entropy T*S EENTRO = 0.01617349
eigenvalues EBANDS = -731.65515631
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.53122289 eV
energy without entropy = -170.54739638 energy(sigma->0) = -170.53661406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1970
total energy-change (2. order) :-0.1985305E+00 (-0.1113336E-02)
number of electron 135.9999978 magnetization 0.6220669
augmentation part -7.3573324 magnetization 0.1355141
Broyden mixing:
rms(total) = 0.43764E-01 rms(broyden)= 0.43764E-01
rms(prec ) = 0.50589E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4947
8.9870 2.5957 2.5957 2.8422 2.8422 1.9511 1.9511 1.9547 1.4305 1.4305
1.0007 1.0007 0.8673 0.8673 0.7278 0.7278 0.7211 0.7211 0.7155 0.6303
0.6303 0.5892 0.5892 0.5040 0.5040 0.4906 0.4906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8667.01705386
-Hartree energ DENC = -12025.55246092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -263.76313549
PAW double counting = 12553.02753323 -11994.22695255
entropy T*S EENTRO = 0.01613074
eigenvalues EBANDS = -732.09496579
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.72975343 eV
energy without entropy = -170.74588417 energy(sigma->0) = -170.73513035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1926
total energy-change (2. order) :-0.6936322E+00 (-0.1728845E-01)
number of electron 135.9999978 magnetization 0.2709037
augmentation part -7.3571308 magnetization -0.1435123
Broyden mixing:
rms(total) = 0.24899E-01 rms(broyden)= 0.24894E-01
rms(prec ) = 0.27708E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5474
9.3609 2.7659 2.7659 3.2142 3.2142 1.9452 1.9452 2.1961 1.5165 1.5165
1.0752 1.0752 0.9144 0.9144 0.7610 0.7610 0.6795 0.6795 0.8315 0.6350
0.6350 0.6268 0.6220 0.5899 0.5077 0.5077 0.5348 0.5348
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8667.01705386
-Hartree energ DENC = -12023.23258719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.36889673
PAW double counting = 12566.42034657 -12007.63336088
entropy T*S EENTRO = 0.01533030
eigenvalues EBANDS = -734.48831507
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -171.42338567 eV
energy without entropy = -171.43871597 energy(sigma->0) = -171.42849577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) :-0.7058838E+00 (-0.9636301E-01)
number of electron 135.9999978 magnetization 0.3331712
augmentation part -7.3552717 magnetization 0.1179167
Broyden mixing:
rms(total) = 0.37272E-01 rms(broyden)= 0.37255E-01
rms(prec ) = 0.40384E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5003
9.3478 2.8481 2.8481 3.1493 3.1493 1.9453 1.9453 2.2274 1.4823 1.4823
1.0584 1.0584 0.9275 0.9275 0.7639 0.7639 0.6904 0.6904 0.8104 0.6233
0.6233 0.6574 0.5908 0.5908 0.5069 0.5069 0.5307 0.5307 0.2303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8667.01705386
-Hartree energ DENC = -12020.00036292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.89727411
PAW double counting = 12578.96429553 -12020.19396604
entropy T*S EENTRO = 0.01207022
eigenvalues EBANDS = -737.87812951
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.12926949 eV
energy without entropy = -172.14133970 energy(sigma->0) = -172.13329289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 1794
total energy-change (2. order) : 0.1228475E+00 (-0.5009202E-01)
number of electron 135.9999978 magnetization 0.3859855
augmentation part -7.3563317 magnetization 0.1142418
Broyden mixing:
rms(total) = 0.22069E-01 rms(broyden)= 0.22066E-01
rms(prec ) = 0.23899E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4812
9.2945 3.5930 2.9596 2.9596 2.8198 1.9448 1.9448 2.2783 1.4956 1.4956
1.0252 1.0252 0.9629 0.9629 0.7451 0.7451 0.6455 0.6455 0.7494 0.7059
0.6448 0.6448 0.5764 0.5764 0.5735 0.5735 0.5114 0.5114 0.4136 0.4136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8667.01705386
-Hartree energ DENC = -12020.13448194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.84281767
PAW double counting = 12575.85774273 -12017.08244909
entropy T*S EENTRO = 0.01241418
eigenvalues EBANDS = -737.68092756
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.00642199 eV
energy without entropy = -172.01883618 energy(sigma->0) = -172.01056005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 1852
total energy-change (2. order) :-0.1397443E+00 (-0.1140182E-01)
number of electron 135.9999978 magnetization 0.4883543
augmentation part -7.3564904 magnetization 0.2114125
Broyden mixing:
rms(total) = 0.19048E-01 rms(broyden)= 0.19047E-01
rms(prec ) = 0.21736E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4690
9.1474 3.9431 3.0169 3.0169 1.9446 1.9446 2.3645 2.3645 1.5599 1.5599
1.0418 1.0418 0.7484 0.7484 0.9630 0.9630 0.7103 0.7103 0.7069 0.7069
0.7434 0.7434 0.5601 0.5601 0.6228 0.5911 0.5855 0.5855 0.5082 0.5082
0.3279
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8667.01705386
-Hartree energ DENC = -12019.51497861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.94817778
PAW double counting = 12579.79024076 -12021.02063975
entropy T*S EENTRO = 0.01224778
eigenvalues EBANDS = -738.32895604
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.14616629 eV
energy without entropy = -172.15841407 energy(sigma->0) = -172.15024888
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 1798
total energy-change (2. order) : 0.2055819E+00 (-0.4036520E-01)
number of electron 135.9999978 magnetization 0.3682435
augmentation part -7.3573993 magnetization -0.0106836
Broyden mixing:
rms(total) = 0.16393E-01 rms(broyden)= 0.16387E-01
rms(prec ) = 0.18191E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4955
9.3739 4.7229 2.8596 2.8596 1.9450 1.9450 2.5557 2.5557 1.6630 1.6630
1.0677 1.0677 1.0691 1.0233 1.0233 0.7365 0.7365 0.6290 0.6290 0.6076
0.6076 0.7692 0.6218 0.6218 0.6507 0.6507 0.6359 0.6359 0.5802 0.5068
0.5068 0.3340
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8667.01705386
-Hartree energ DENC = -12019.08444247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.83193741
PAW double counting = 12575.47247460 -12016.69228762
entropy T*S EENTRO = 0.01418728
eigenvalues EBANDS = -738.68267611
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -171.94058437 eV
energy without entropy = -171.95477165 energy(sigma->0) = -171.94531347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 2046
total energy-change (2. order) : 0.6529383E-01 (-0.3199963E-02)
number of electron 135.9999978 magnetization 0.3070032
augmentation part -7.3574367 magnetization -0.0319751
Broyden mixing:
rms(total) = 0.15631E-01 rms(broyden)= 0.15630E-01
rms(prec ) = 0.16971E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5066
9.5108 5.3841 2.9011 2.9011 1.9449 1.9449 2.6030 2.6030 1.7657 1.7657
1.2631 1.0788 1.0788 1.0262 1.0262 0.7666 0.7666 0.6729 0.6729 0.5503
0.5503 0.7414 0.7414 0.5484 0.5484 0.6481 0.6481 0.5784 0.5695 0.5695
0.5039 0.5039 0.3392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8667.01705386
-Hartree energ DENC = -12018.65909471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.78512827
PAW double counting = 12570.86401946 -12012.07940166
entropy T*S EENTRO = 0.01363198
eigenvalues EBANDS = -739.09341469
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -171.87529054 eV
energy without entropy = -171.88892252 energy(sigma->0) = -171.87983453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.1538618E+00 (-0.3336900E-02)
number of electron 135.9999978 magnetization 0.3296615
augmentation part -7.3571864 magnetization 0.0265852
Broyden mixing:
rms(total) = 0.13868E-01 rms(broyden)= 0.13866E-01
rms(prec ) = 0.15035E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5102
9.5088 5.8389 2.9759 2.9759 1.9447 1.9447 2.5462 2.5462 1.9716 1.5392
1.5392 1.0708 1.0708 1.0512 1.0512 0.5832 0.5832 0.6746 0.6746 0.7547
0.7547 0.7907 0.7907 0.5625 0.5625 0.6824 0.6824 0.5878 0.5878 0.5717
0.5717 0.5074 0.5074 0.3416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8667.01705386
-Hartree energ DENC = -12018.04945159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.91081240
PAW double counting = 12570.15096856 -12011.37369226
entropy T*S EENTRO = 0.01274925
eigenvalues EBANDS = -739.72301128
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.02915237 eV
energy without entropy = -172.04190163 energy(sigma->0) = -172.03340212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.9519739E-01 (-0.3431552E-02)
number of electron 135.9999978 magnetization 0.3738303
augmentation part -7.3574287 magnetization 0.0732486
Broyden mixing:
rms(total) = 0.11224E-01 rms(broyden)= 0.11223E-01
rms(prec ) = 0.12875E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4949
9.3382 5.9950 3.0035 3.0035 1.9446 1.9446 2.4933 2.4933 2.2044 1.4310
1.4310 1.0885 1.0885 1.0826 0.9194 0.9194 0.9216 0.9216 0.5933 0.5933
0.6772 0.6772 0.7309 0.7309 0.5597 0.5597 0.6950 0.5954 0.5954 0.5851
0.5851 0.5697 0.5051 0.5051 0.3386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8667.01705386
-Hartree energ DENC = -12017.69091034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.98488727
PAW double counting = 12571.28517871 -12012.51099509
entropy T*S EENTRO = 0.01250157
eigenvalues EBANDS = -740.09933469
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.12434976 eV
energy without entropy = -172.13685133 energy(sigma->0) = -172.12851695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.1879686E-01 (-0.4883776E-03)
number of electron 135.9999978 magnetization 0.3567459
augmentation part -7.3578775 magnetization 0.0321414
Broyden mixing:
rms(total) = 0.82417E-02 rms(broyden)= 0.82400E-02
rms(prec ) = 0.94714E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4993
9.3225 6.3129 2.9919 2.9919 1.9445 1.9445 2.4283 2.4283 2.0500 2.0500
1.2276 1.2276 1.1485 1.1485 1.1624 0.9707 0.9707 0.5908 0.5908 0.6888
0.6888 0.7512 0.7512 0.7068 0.7068 0.5703 0.5703 0.6621 0.6621 0.6015
0.6015 0.5803 0.5803 0.5056 0.5056 0.3392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8667.01705386
-Hartree energ DENC = -12017.47592698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.97524057
PAW double counting = 12570.94415778 -12012.16761270
entropy T*S EENTRO = 0.01284984
eigenvalues EBANDS = -740.30787760
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.10555289 eV
energy without entropy = -172.11840273 energy(sigma->0) = -172.10983617
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.8190911E-01 (-0.5541133E-02)
number of electron 135.9999978 magnetization 0.3477321
augmentation part -7.3577537 magnetization 0.0382797
Broyden mixing:
rms(total) = 0.83335E-02 rms(broyden)= 0.83325E-02
rms(prec ) = 0.95435E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5031
9.2443 6.5664 2.9655 2.9655 1.9444 1.9444 2.5292 2.5292 2.2074 2.2074
1.3758 1.3758 1.3627 1.0550 1.0550 1.0186 1.0186 0.5903 0.5903 0.6815
0.6815 0.7656 0.7656 0.7402 0.7402 0.5560 0.5560 0.6567 0.6567 0.5962
0.5962 0.5833 0.5704 0.5704 0.5059 0.5059 0.3388
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8667.01705386
-Hartree energ DENC = -12016.85336648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.03298982
PAW double counting = 12570.12233936 -12011.34720136
entropy T*S EENTRO = 0.01242171
eigenvalues EBANDS = -740.95276276
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.18746201 eV
energy without entropy = -172.19988372 energy(sigma->0) = -172.19160258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 2264
total energy-change (2. order) :-0.6384398E-02 (-0.5815986E-03)
number of electron 135.9999978 magnetization 0.3232345
augmentation part -7.3576218 magnetization 0.0154024
Broyden mixing:
rms(total) = 0.85212E-02 rms(broyden)= 0.85208E-02
rms(prec ) = 0.93373E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4959
9.3557 6.7832 2.9591 2.9591 1.9444 1.9444 2.5742 2.5742 2.2146 2.2146
1.3725 1.3725 1.4717 1.0612 1.0612 0.9830 0.9830 0.5916 0.5916 0.6885
0.6885 0.7730 0.7730 0.8255 0.8255 0.5774 0.5774 0.6074 0.6074 0.6493
0.6493 0.5718 0.5718 0.5815 0.5066 0.5066 0.5134 0.3389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8667.01705386
-Hartree energ DENC = -12016.54414449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.03679109
PAW double counting = 12568.20083274 -12009.42482404
entropy T*S EENTRO = 0.01230327
eigenvalues EBANDS = -741.26532014
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.19384641 eV
energy without entropy = -172.20614968 energy(sigma->0) = -172.19794750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 2086
total energy-change (2. order) :-0.3847623E-01 (-0.3839088E-02)
number of electron 135.9999978 magnetization 0.3029392
augmentation part -7.3573300 magnetization 0.0184156
Broyden mixing:
rms(total) = 0.95746E-02 rms(broyden)= 0.95734E-02
rms(prec ) = 0.10887E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4898
9.4116 6.8961 2.9520 2.9520 1.9444 1.9444 2.6501 2.6501 2.1492 2.1492
1.6058 1.3666 1.3666 1.1038 1.1038 1.0116 1.0116 0.8287 0.8287 0.5943
0.5943 0.8413 0.8413 0.6821 0.6821 0.7078 0.7078 0.5614 0.5614 0.6443
0.6443 0.5772 0.5772 0.5907 0.5540 0.5052 0.5052 0.4660 0.3387
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8667.01705386
-Hartree energ DENC = -12016.23735100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.05555155
PAW double counting = 12566.90933470 -12008.13478044
entropy T*S EENTRO = 0.01184146
eigenvalues EBANDS = -741.58991315
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.23232264 eV
energy without entropy = -172.24416410 energy(sigma->0) = -172.23626979
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.1916430E-01 (-0.3354083E-02)
number of electron 135.9999978 magnetization 0.2968545
augmentation part -7.3570466 magnetization 0.0322414
Broyden mixing:
rms(total) = 0.11644E-01 rms(broyden)= 0.11643E-01
rms(prec ) = 0.13689E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4678
9.4339 6.9019 2.9475 2.9475 1.9443 1.9443 2.6896 2.6896 2.1655 2.1655
1.5568 1.3692 1.3692 1.1017 1.1017 0.9996 0.9996 0.9137 0.9137 0.5952
0.5952 0.8135 0.8135 0.6729 0.6729 0.7329 0.7329 0.5576 0.5576 0.6486
0.6486 0.5679 0.5679 0.5878 0.5460 0.5054 0.5054 0.4484 0.4484 0.3390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8667.01705386
-Hartree energ DENC = -12015.96777096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.06003900
PAW double counting = 12565.40670675 -12006.63229852
entropy T*S EENTRO = 0.01148097
eigenvalues EBANDS = -741.87366354
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.25148694 eV
energy without entropy = -172.26296792 energy(sigma->0) = -172.25531393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 2264
total energy-change (2. order) :-0.2750835E-02 (-0.1219693E-03)
number of electron 135.9999978 magnetization 0.2946228
augmentation part -7.3570565 magnetization 0.0338787
Broyden mixing:
rms(total) = 0.11879E-01 rms(broyden)= 0.11879E-01
rms(prec ) = 0.13909E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4337
9.4370 6.9021 2.9469 2.9469 2.6866 2.6866 1.9443 1.9443 2.1700 2.1700
1.5602 1.3679 1.3679 1.0915 1.0915 1.0026 1.0026 0.9185 0.9185 0.5954
0.5954 0.8118 0.8118 0.7358 0.7358 0.6715 0.6715 0.5569 0.5569 0.6486
0.6486 0.5676 0.5676 0.5879 0.5460 0.5054 0.5054 0.1003 0.4340 0.4340
0.3391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8667.01705386
-Hartree energ DENC = -12015.88797772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.06141750
PAW double counting = 12565.03696463 -12006.26239439
entropy T*S EENTRO = 0.01140043
eigenvalues EBANDS = -741.95491057
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.25423778 eV
energy without entropy = -172.26563821 energy(sigma->0) = -172.25803792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.2504887E-02 (-0.3200863E-04)
number of electron 135.9999978 magnetization 0.2956727
augmentation part -7.3570202 magnetization 0.0369820
Broyden mixing:
rms(total) = 0.12129E-01 rms(broyden)= 0.12129E-01
rms(prec ) = 0.14211E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4358
9.4431 6.8941 2.9537 2.9537 1.9444 1.9444 2.6712 2.6712 2.1466 2.1466
0.8906 1.4273 1.4273 1.5282 1.1414 1.1414 1.0199 1.0199 0.9221 0.9221
0.5936 0.5936 0.8196 0.8196 0.6771 0.6771 0.7378 0.7378 0.5551 0.5551
0.6499 0.6499 0.5685 0.5685 0.5885 0.5477 0.5054 0.5054 0.4853 0.4853
0.4331 0.3387
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8667.01705386
-Hartree energ DENC = -12015.86471492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.06240335
PAW double counting = 12565.06376116 -12006.28916000
entropy T*S EENTRO = 0.01136741
eigenvalues EBANDS = -741.97969031
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.25674267 eV
energy without entropy = -172.26811008 energy(sigma->0) = -172.26053180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 1550
total energy-change (2. order) : 0.4656095E-02 (-0.1102317E-03)
number of electron 135.9999978 magnetization 0.3084498
augmentation part -7.3570701 magnetization 0.0473436
Broyden mixing:
rms(total) = 0.11695E-01 rms(broyden)= 0.11695E-01
rms(prec ) = 0.13676E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4404
9.4445 6.9403 2.9639 2.9639 1.9444 1.9444 2.6116 2.6116 1.8662 2.0564
2.0564 1.4886 1.4886 1.6231 1.1389 1.1389 1.0496 1.0496 0.9080 0.9080
0.8767 0.8767 0.5931 0.5931 0.6786 0.6786 0.7309 0.7309 0.5583 0.5583
0.4751 0.4751 0.6457 0.6457 0.5797 0.5797 0.5928 0.5049 0.5049 0.5195
0.5195 0.4821 0.3388
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8667.01705386
-Hartree energ DENC = -12015.89693803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.06057095
PAW double counting = 12565.05303869 -12006.27851948
entropy T*S EENTRO = 0.01140944
eigenvalues EBANDS = -741.94460358
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.25208657 eV
energy without entropy = -172.26349601 energy(sigma->0) = -172.25588972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) : 0.3863721E-01 (-0.8291396E-02)
number of electron 135.9999978 magnetization 0.3140210
augmentation part -7.3574418 magnetization 0.0322487
Broyden mixing:
rms(total) = 0.83621E-02 rms(broyden)= 0.83607E-02
rms(prec ) = 0.96756E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4514
9.3889 7.2410 2.9601 2.9601 2.8062 2.8062 2.2574 1.9444 1.9444 2.2116
2.2116 1.3577 1.3577 1.5018 1.2396 1.2396 1.0596 1.0596 0.9354 0.9354
0.8599 0.8599 0.7600 0.7600 0.6793 0.6793 0.5937 0.5937 0.5328 0.5328
0.5633 0.5633 0.5929 0.5929 0.6716 0.6355 0.5864 0.5720 0.5720 0.5060
0.5060 0.4577 0.4332 0.3388
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8667.01705386
-Hartree energ DENC = -12016.13173893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.04651882
PAW double counting = 12565.47234201 -12006.69744372
entropy T*S EENTRO = 0.01179687
eigenvalues EBANDS = -741.68598411
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.21344936 eV
energy without entropy = -172.22524623 energy(sigma->0) = -172.21738165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) : 0.5761564E-02 (-0.5153289E-03)
number of electron 135.9999978 magnetization 0.3284586
augmentation part -7.3575036 magnetization 0.0412232
Broyden mixing:
rms(total) = 0.73990E-02 rms(broyden)= 0.73986E-02
rms(prec ) = 0.85708E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4818
8.8029 7.4522 2.9402 2.9402 2.5473 3.0841 2.0399 2.0399 2.3578 2.3578
1.9577 1.3273 1.3273 1.2517 1.0971 1.0971 0.5770 0.5770 0.6168 0.6168
0.8698 0.8698 0.7840 0.7840 0.6547 0.6547 0.5571 0.5571 0.6388 0.6388
0.3506 0.6874 0.4425 0.4425 0.6308 0.5671 0.5671 0.5090 0.5090 0.5503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8667.01705386
-Hartree energ DENC = -12016.07318626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.04685046
PAW double counting = 12564.94198641 -12006.16608812
entropy T*S EENTRO = 0.01189202
eigenvalues EBANDS = -741.73953873
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.20768779 eV
energy without entropy = -172.21957981 energy(sigma->0) = -172.21165180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 1932
total energy-change (2. order) : 0.1078814E-01 (-0.1067632E-02)
number of electron 135.9999978 magnetization 0.3458315
augmentation part -7.3576242 magnetization 0.0491145
Broyden mixing:
rms(total) = 0.70477E-02 rms(broyden)= 0.70473E-02
rms(prec ) = 0.81860E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4760
8.6533 7.6161 3.3400 2.9902 2.9902 1.9276 1.9276 2.8841 2.3278 2.3278
2.3037 1.3353 1.3353 1.1145 1.1145 1.1158 0.9327 0.9327 0.6213 0.6213
0.5762 0.5762 0.7818 0.7818 0.6770 0.6770 0.6168 0.6168 0.5429 0.5429
0.6976 0.3464 0.4940 0.4940 0.3953 0.6221 0.5484 0.5484 0.5208 0.5208
0.5289
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8667.01705386
-Hartree energ DENC = -12016.19103838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.04368549
PAW double counting = 12565.77442657 -12006.99726459
entropy T*S EENTRO = 0.01209990
eigenvalues EBANDS = -741.61553500
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.19689965 eV
energy without entropy = -172.20899955 energy(sigma->0) = -172.20093295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) : 0.3286644E-01 (-0.2251090E-02)
number of electron 135.9999978 magnetization 0.3487768
augmentation part -7.3577959 magnetization 0.0375491
Broyden mixing:
rms(total) = 0.67501E-02 rms(broyden)= 0.67493E-02
rms(prec ) = 0.77618E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4527
8.6374 7.6066 4.0124 2.9961 2.9961 1.8195 1.8195 2.8786 2.3202 2.3202
2.3104 1.3359 1.3359 1.1172 1.1172 1.1185 0.9292 0.9292 0.6255 0.6255
0.5778 0.5778 0.1144 0.7805 0.7805 0.6732 0.6732 0.6958 0.6165 0.6165
0.5448 0.5448 0.3644 0.3644 0.4690 0.4690 0.6223 0.5513 0.5513 0.5188
0.5188 0.5383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8667.01705386
-Hartree energ DENC = -12016.41621476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.02448235
PAW double counting = 12566.45748323 -12007.67906442
entropy T*S EENTRO = 0.01244581
eigenvalues EBANDS = -741.37829806
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.16403322 eV
energy without entropy = -172.17647903 energy(sigma->0) = -172.16818182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) : 0.2882594E-02 (-0.5953485E-04)
number of electron 135.9999978 magnetization 0.3519788
augmentation part -7.3577404 magnetization 0.0402623
Broyden mixing:
rms(total) = 0.68910E-02 rms(broyden)= 0.68907E-02
rms(prec ) = 0.80468E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4426
8.6516 7.5937 4.4308 3.0147 3.0147 3.0082 1.7810 1.7810 2.3084 2.3084
2.0539 1.3333 1.3333 1.1145 1.1145 1.2054 0.4084 0.4084 0.6141 0.6141
0.5586 0.5586 0.8859 0.8859 0.7845 0.7845 0.6705 0.6705 0.6241 0.6241
0.5551 0.5551 0.6961 0.3519 0.4956 0.4956 0.6149 0.5624 0.5624 0.4656
0.5250 0.5065 0.5065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8667.01705386
-Hartree energ DENC = -12016.45753932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.02093664
PAW double counting = 12566.53286365 -12007.75427777
entropy T*S EENTRO = 0.01246968
eigenvalues EBANDS = -741.33782756
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.16115062 eV
energy without entropy = -172.17362030 energy(sigma->0) = -172.16530718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) : 0.1068223E-01 (-0.3675972E-03)
number of electron 135.9999978 magnetization 0.3463682
augmentation part -7.3578015 magnetization 0.0296372
Broyden mixing:
rms(total) = 0.65469E-02 rms(broyden)= 0.65468E-02
rms(prec ) = 0.75170E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3946
8.6356 7.6263 3.2395 2.9616 2.9616 3.0171 1.9374 1.9374 2.2915 2.2915
2.0938 1.3420 1.3420 0.2590 1.1206 1.1206 1.1960 0.6388 0.6388 0.3651
0.3651 0.5628 0.5628 0.8923 0.8923 0.7824 0.7824 0.6719 0.6719 0.6984
0.6223 0.6223 0.5550 0.5550 0.3531 0.4942 0.4942 0.6143 0.5697 0.5697
0.4649 0.5303 0.5093 0.5093
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8667.01705386
-Hartree energ DENC = -12016.50810816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.01587534
PAW double counting = 12566.90591857 -12008.12696885
entropy T*S EENTRO = 0.01258052
eigenvalues EBANDS = -741.28211247
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.15046839 eV
energy without entropy = -172.16304891 energy(sigma->0) = -172.15466189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 1798
total energy-change (2. order) :-0.1123452E-01 (-0.2165143E-03)
number of electron 135.9999978 magnetization 0.3455837
augmentation part -7.3577551 magnetization 0.0334063
Broyden mixing:
rms(total) = 0.64249E-02 rms(broyden)= 0.64248E-02
rms(prec ) = 0.74216E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2924
7.8580 5.1824 3.6930 2.9090 2.9090 1.7495 1.7495 0.9431 1.8748 1.8748
1.5750 1.3179 1.3179 0.9859 0.9859 0.6494 0.6494 0.8884 0.8241 0.8241
0.6118 0.6118 0.7209 0.7209 0.6182 0.6182 0.4258 0.4258 0.6318 0.6318
0.3552 0.5504 0.5504 0.4167 0.4167 0.5061 0.5061 0.5070 0.5554 0.5554
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8667.01705386
-Hartree energ DENC = -12016.41545823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.02319995
PAW double counting = 12566.39652832 -12007.61790655
entropy T*S EENTRO = 0.01246441
eigenvalues EBANDS = -741.37822824
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.16170290 eV
energy without entropy = -172.17416731 energy(sigma->0) = -172.16585771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 1966
total energy-change (2. order) :-0.1931591E-01 (-0.6646089E-03)
number of electron 135.9999978 magnetization 0.3409140
augmentation part -7.3576977 magnetization 0.0343550
Broyden mixing:
rms(total) = 0.68210E-02 rms(broyden)= 0.68208E-02
rms(prec ) = 0.80198E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3784
8.5156 7.8674 3.5340 3.5340 3.7941 1.6998 1.6998 1.8460 1.8092 1.8092
1.3525 1.3525 0.3194 1.0765 1.0765 0.6829 0.6829 0.6009 0.6009 0.7963
0.7963 0.8507 0.8507 0.8296 0.1847 0.6219 0.6219 0.6369 0.6369 0.5268
0.5268 0.4166 0.4166 0.5543 0.5543 0.5533 0.5533 0.5279 0.3636 0.4200
0.4200
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8667.01705386
-Hartree energ DENC = -12016.30791450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.03508485
PAW double counting = 12566.34887679 -12007.57086478
entropy T*S EENTRO = 0.01232748
eigenvalues EBANDS = -741.49245631
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.18101881 eV
energy without entropy = -172.19334629 energy(sigma->0) = -172.18512797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.1318171E-01 (-0.3310720E-03)
number of electron 135.9999978 magnetization 0.3409139
augmentation part -7.3576837 magnetization 0.0390925
Broyden mixing:
rms(total) = 0.68398E-02 rms(broyden)= 0.68396E-02
rms(prec ) = 0.80531E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3689
8.5814 7.8672 3.6399 3.6399 3.7990 1.6489 1.6489 1.8678 1.8075 1.8075
0.5513 1.3472 1.3472 0.2947 1.0875 1.0875 0.6835 0.6835 0.6020 0.6020
0.7911 0.7911 0.8401 0.8401 0.8276 0.6369 0.6369 0.4040 0.4040 0.6401
0.6401 0.5457 0.5457 0.3637 0.4129 0.4129 0.5700 0.5700 0.5337 0.5337
0.5391 0.4191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8667.01705386
-Hartree energ DENC = -12016.17786739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.04436507
PAW double counting = 12566.01239033 -12007.23481443
entropy T*S EENTRO = 0.01220711
eigenvalues EBANDS = -741.62584841
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.19420052 eV
energy without entropy = -172.20640763 energy(sigma->0) = -172.19826956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) : 0.1691094E-04 (-0.5448305E-05)
number of electron 135.9999978 magnetization 0.3402710
augmentation part -7.3577273 magnetization 0.0384176
Broyden mixing:
rms(total) = 0.68762E-02 rms(broyden)= 0.68761E-02
rms(prec ) = 0.80801E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3368
8.5930 7.8675 3.6428 3.6428 3.7964 1.6507 1.6507 1.8517 1.8099 1.8099
0.5533 1.3447 1.3447 0.2947 1.0840 1.0840 0.0000 0.6814 0.6814 0.7965
0.7965 0.6005 0.6005 0.8381 0.8381 0.8338 0.6343 0.6343 0.6405 0.6405
0.4029 0.4029 0.5496 0.5496 0.3565 0.4102 0.4102 0.5695 0.5695 0.5335
0.5335 0.5384 0.4180
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8667.01705386
-Hartree energ DENC = -12016.17786234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.04435583
PAW double counting = 12566.01237133 -12007.23479545
entropy T*S EENTRO = 0.01220698
eigenvalues EBANDS = -741.62584566
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.19418361 eV
energy without entropy = -172.20639059 energy(sigma->0) = -172.19825261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 1328
total energy-change (2. order) : 0.1190489E-03 (-0.2284396E-06)
number of electron 135.9999978 magnetization 0.3418794
augmentation part -7.3577250 magnetization 0.0401968
Broyden mixing:
rms(total) = 0.68477E-02 rms(broyden)= 0.68477E-02
rms(prec ) = 0.80419E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3161
8.5476 7.8489 3.6455 3.6455 3.8380 1.6895 1.6895 1.9061 1.9061 1.6961
1.3486 1.3486 0.4428 0.4428 1.0903 1.0903 0.0008 0.7043 0.7043 0.7982
0.7982 0.6007 0.6007 0.2523 0.2523 0.8311 0.8311 0.8259 0.6300 0.6300
0.6484 0.6484 0.5432 0.5432 0.4478 0.4478 0.5720 0.5720 0.5276 0.5276
0.5401 0.4294 0.4294 0.3947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8667.01705386
-Hartree energ DENC = -12016.17251520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.04437634
PAW double counting = 12565.91100390 -12007.13342893
entropy T*S EENTRO = 0.01220266
eigenvalues EBANDS = -741.63104800
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.19406456 eV
energy without entropy = -172.20626722 energy(sigma->0) = -172.19813211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 1448
total energy-change (2. order) : 0.2924423E-02 (-0.1188684E-04)
number of electron 135.9999978 magnetization 0.3430940
augmentation part -7.3577409 magnetization 0.0404254
Broyden mixing:
rms(total) = 0.68790E-02 rms(broyden)= 0.68790E-02
rms(prec ) = 0.80726E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2760
7.8062 7.6347 3.1492 3.1492 2.8017 2.8017 1.1270 1.5115 1.5115 0.9966
0.9966 0.2666 1.0459 1.0459 0.1512 0.0005 0.7158 0.7158 0.9916 0.9916
0.9020 0.9020 0.4375 0.4375 0.7436 0.7436 0.4383 0.4383 0.5880 0.5880
0.6710 0.4612 0.4612 0.4232 0.4490 0.5808 0.5808 0.6050 0.6050 0.5736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8667.01705386
-Hartree energ DENC = -12016.19420633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.04227754
PAW double counting = 12566.15377248 -12007.37606351
entropy T*S EENTRO = 0.01222740
eigenvalues EBANDS = -741.60868999
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.19114014 eV
energy without entropy = -172.20336754 energy(sigma->0) = -172.19521594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 61) ---------------------------------------
eigenvalue-minimisations : 1628
total energy-change (2. order) :-0.8169033E-02 (-0.3633072E-03)
number of electron 135.9999978 magnetization 0.3348299
augmentation part -7.3577158 magnetization 0.0336317
Broyden mixing:
rms(total) = 0.74248E-02 rms(broyden)= 0.74248E-02
rms(prec ) = 0.88116E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2356
7.4948 7.7301 3.1390 3.1390 2.7844 2.7844 1.0954 1.3795 1.3795 1.0513
1.0513 0.2447 0.9913 0.9913 1.0613 1.0036 1.0036 0.7191 0.7191 0.3517
0.3517 0.0005 0.1443 0.1443 0.9354 0.7497 0.7497 0.5005 0.5005 0.5269
0.5269 0.6086 0.6086 0.6520 0.5976 0.5958 0.5958 0.4416 0.4416 0.4564
0.4183
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8667.01705386
-Hartree energ DENC = -12016.24129291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.04634479
PAW double counting = 12567.27151321 -12008.49411877
entropy T*S EENTRO = 0.01223243
eigenvalues EBANDS = -741.56539568
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.19930917 eV
energy without entropy = -172.21154160 energy(sigma->0) = -172.20338665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 62) ---------------------------------------
eigenvalue-minimisations : 1950
total energy-change (2. order) :-0.2119199E-01 (-0.1042487E-02)
number of electron 135.9999978 magnetization 0.3370444
augmentation part -7.3575751 magnetization 0.0447238
Broyden mixing:
rms(total) = 0.79737E-02 rms(broyden)= 0.79735E-02
rms(prec ) = 0.95735E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2292
7.5175 7.6937 3.1642 3.1642 2.7969 2.7969 1.1562 1.4880 1.4880 1.0430
1.0430 0.2806 1.0033 1.0033 0.4502 0.4502 0.0006 0.7184 0.7184 0.9912
0.9912 0.9458 0.9458 0.2518 0.2518 0.7188 0.7188 0.5073 0.5073 0.6034
0.6034 0.5483 0.5483 0.6468 0.5968 0.5958 0.5958 0.3561 0.4296 0.4296
0.4135 0.4525
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8667.01705386
-Hartree energ DENC = -12016.10074448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.05805426
PAW double counting = 12566.80324711 -12008.02681747
entropy T*S EENTRO = 0.01203159
eigenvalues EBANDS = -741.71426100
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.22050116 eV
energy without entropy = -172.23253275 energy(sigma->0) = -172.22451169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 63) ---------------------------------------
eigenvalue-minimisations : 1638
total energy-change (2. order) : 0.4001346E-03 (-0.6931751E-04)
number of electron 135.9999978 magnetization 0.3348337
augmentation part -7.3575798 magnetization 0.0421006
Broyden mixing:
rms(total) = 0.82733E-02 rms(broyden)= 0.82733E-02
rms(prec ) = 0.99212E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2264
7.2768 7.7122 3.2109 3.2109 3.0635 1.4603 2.4744 1.5073 1.5073 1.0470
1.0470 0.2920 0.7201 0.7201 0.9912 0.9912 1.0346 1.0346 0.0006 0.6795
0.6795 0.9278 0.9278 0.4578 0.4578 0.2079 0.2079 0.7289 0.7289 0.4933
0.4933 0.6737 0.5932 0.5932 0.5231 0.5231 0.5949 0.5999 0.5999 0.4344
0.4344 0.4182 0.4548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8667.01705386
-Hartree energ DENC = -12016.11083917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.05696871
PAW double counting = 12566.94018102 -12008.16359791
entropy T*S EENTRO = 0.01204155
eigenvalues EBANDS = -741.70501515
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.22010103 eV
energy without entropy = -172.23214257 energy(sigma->0) = -172.22411488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 64) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) :-0.2491605E-02 (-0.1287008E-03)
number of electron 135.9999978 magnetization 0.3367190
augmentation part -7.3575688 magnetization 0.0445179
Broyden mixing:
rms(total) = 0.78716E-02 rms(broyden)= 0.78716E-02
rms(prec ) = 0.94311E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2286
7.7055 6.2043 3.3624 3.3624 2.2426 3.2307 2.4345 1.5171 1.5171 0.9751
0.9751 1.0727 1.0727 0.2923 0.9479 0.9479 1.1012 1.1012 0.0006 0.4522
0.4522 0.0872 0.6896 0.6896 0.7639 0.7639 0.8788 0.8788 0.5183 0.5183
0.6055 0.6055 0.3880 0.3880 0.5586 0.5586 0.3977 0.4170 0.4743 0.4743
0.6457 0.6036 0.6036 0.5790
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8667.01705386
-Hartree energ DENC = -12016.05091871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.05974217
PAW double counting = 12566.67939987 -12007.90305116
entropy T*S EENTRO = 0.01200211
eigenvalues EBANDS = -741.76437993
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.22259263 eV
energy without entropy = -172.23459475 energy(sigma->0) = -172.22659334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 65) ---------------------------------------
eigenvalue-minimisations : 1714
total energy-change (2. order) :-0.8747207E-02 (-0.5912916E-03)
number of electron 135.9999978 magnetization 0.3445022
augmentation part -7.3574873 magnetization 0.0555682
Broyden mixing:
rms(total) = 0.87546E-02 rms(broyden)= 0.87545E-02
rms(prec ) = 0.10545E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0929
7.3132 2.9597 2.1003 2.1003 2.2044 2.2044 1.4191 1.4191 2.0217 0.7049
1.2805 1.2805 1.4798 0.6209 0.6209 0.0685 0.9555 0.9555 0.0001 0.4960
0.4960 0.9343 0.7133 0.7133 0.2272 0.8194 0.6480 0.6480 0.6720 0.6720
0.6659 0.3523 0.4565 0.4565 0.4362 0.4362 0.5869 0.5195 0.5195 0.5382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8667.01705386
-Hartree energ DENC = -12015.99203915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.06248675
PAW double counting = 12566.56306001 -12007.78686495
entropy T*S EENTRO = 0.01192434
eigenvalues EBANDS = -741.82903068
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.23133984 eV
energy without entropy = -172.24326418 energy(sigma->0) = -172.23531462
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 66) ---------------------------------------
eigenvalue-minimisations : 1806
total energy-change (2. order) : 0.1518599E-01 (-0.7552979E-03)
number of electron 135.9999978 magnetization 0.3413730
augmentation part -7.3576115 magnetization 0.0430800
Broyden mixing:
rms(total) = 0.75402E-02 rms(broyden)= 0.75401E-02
rms(prec ) = 0.89262E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0930
7.3847 2.1933 2.9600 2.5163 2.5163 1.7951 1.7951 2.0167 0.8467 0.8467
1.3312 1.3312 1.4912 0.6272 0.6272 0.0355 0.0000 0.5125 0.5125 0.9294
0.9294 0.9664 0.6953 0.6953 0.8182 0.3851 0.3851 0.6734 0.6734 0.7010
0.7010 0.3583 0.4562 0.4562 0.4351 0.4351 0.5218 0.5218 0.5869 0.5869
0.5615
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8667.01705386
-Hartree energ DENC = -12016.02533564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.05721915
PAW double counting = 12566.64299303 -12007.86593120
entropy T*S EENTRO = 0.01208664
eigenvalues EBANDS = -741.78684487
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.21615385 eV
energy without entropy = -172.22824049 energy(sigma->0) = -172.22018273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 67) ---------------------------------------
eigenvalue-minimisations : 1630
total energy-change (2. order) :-0.9192968E-02 (-0.2491034E-03)
number of electron 135.9999978 magnetization 0.3392555
augmentation part -7.3575565 magnetization 0.0450509
Broyden mixing:
rms(total) = 0.78099E-02 rms(broyden)= 0.78099E-02
rms(prec ) = 0.92889E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1180
7.5842 2.1255 2.1255 2.9116 2.6366 2.6366 2.0849 1.7429 1.7429 0.7441
1.4167 1.4167 1.5292 0.7025 0.7025 0.5280 0.5280 0.0004 0.0805 0.8780
0.8780 0.6714 0.6714 0.9161 0.2376 0.4411 0.4411 0.7705 0.7705 0.6860
0.6860 0.7326 0.3595 0.4651 0.4651 0.4283 0.4395 0.5308 0.5308 0.5784
0.5784 0.5602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8667.01705386
-Hartree energ DENC = -12015.94775472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.06218709
PAW double counting = 12566.38015881 -12007.60347036
entropy T*S EENTRO = 0.01199207
eigenvalues EBANDS = -741.86818286
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.22534682 eV
energy without entropy = -172.23733889 energy(sigma->0) = -172.22934417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 68) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.1019484E-01 (-0.4127114E-03)
number of electron 135.9999978 magnetization 0.3391920
augmentation part -7.3574697 magnetization 0.0494152
Broyden mixing:
rms(total) = 0.84780E-02 rms(broyden)= 0.84780E-02
rms(prec ) = 0.10128E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1182
7.6927 2.3554 2.3554 2.8307 2.8307 2.9143 2.1194 1.5807 1.5807 0.6919
1.5774 1.5774 1.4329 0.5151 0.5151 0.7504 0.7504 0.0363 0.0003 0.8799
0.8799 0.9269 0.6312 0.6312 0.2627 0.2627 0.4513 0.4513 0.7956 0.6942
0.6942 0.7446 0.7139 0.3591 0.4745 0.4745 0.4401 0.4401 0.5324 0.5324
0.5730 0.5730 0.5585
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8667.01705386
-Hartree energ DENC = -12015.87117883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.06719426
PAW double counting = 12565.93470447 -12007.15842562
entropy T*S EENTRO = 0.01189694
eigenvalues EBANDS = -741.94944170
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.23554165 eV
energy without entropy = -172.24743860 energy(sigma->0) = -172.23950730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 69) ---------------------------------------
eigenvalue-minimisations : 1598
total energy-change (2. order) :-0.1810550E-03 (-0.6827430E-05)
number of electron 135.9999978 magnetization 0.3384163
augmentation part -7.3574785 magnetization 0.0486224
Broyden mixing:
rms(total) = 0.84926E-02 rms(broyden)= 0.84926E-02
rms(prec ) = 0.10140E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0963
7.7669 2.8332 2.8332 1.9770 1.9770 2.8080 2.1631 1.6322 1.6322 1.5499
1.5499 0.6722 0.6722 1.4404 0.5166 0.5166 0.7587 0.7587 0.0003 0.8702
0.8702 0.9334 0.6266 0.6266 0.1981 0.2771 0.2771 0.8097 0.4501 0.4501
0.6921 0.6921 0.7257 0.7257 0.3596 0.4777 0.4777 0.5292 0.5292 0.4422
0.4422 0.5768 0.5768 0.5429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8667.01705386
-Hartree energ DENC = -12015.86744799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.06741888
PAW double counting = 12565.87568812 -12007.09941725
entropy T*S EENTRO = 0.01189611
eigenvalues EBANDS = -741.95312016
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.23572271 eV
energy without entropy = -172.24761882 energy(sigma->0) = -172.23968808
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 70) ---------------------------------------
eigenvalue-minimisations : 1360
total energy-change (2. order) : 0.1074639E-02 (-0.1095965E-04)
number of electron 135.9999978 magnetization 0.3491939
augmentation part -7.3574835 magnetization 0.0594474
Broyden mixing:
rms(total) = 0.84455E-02 rms(broyden)= 0.84455E-02
rms(prec ) = 0.10073E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0062
6.3014 2.6605 2.6605 2.0798 2.0798 1.5940 1.5940 1.8750 0.5332 0.5332
1.2859 1.2859 1.1889 1.1889 0.7479 0.7479 0.0752 0.4953 0.4953 0.0003
0.6623 0.6623 0.7747 0.7747 0.6956 0.6956 0.3803 0.3803 0.5024 0.5024
0.2743 0.6059 0.6059 0.4750 0.4750 0.3458 0.4058 0.5953 0.5051 0.5051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8667.01705386
-Hartree energ DENC = -12015.87224359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.06676737
PAW double counting = 12565.91376412 -12007.13747643
entropy T*S EENTRO = 0.01189592
eigenvalues EBANDS = -741.94791807
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.23464807 eV
energy without entropy = -172.24654399 energy(sigma->0) = -172.23861338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 71) ---------------------------------------
eigenvalue-minimisations : 1820
total energy-change (2. order) : 0.1343827E-01 (-0.6238400E-03)
number of electron 135.9999978 magnetization 0.3486004
augmentation part -7.3575884 magnetization 0.0497495
Broyden mixing:
rms(total) = 0.77931E-02 rms(broyden)= 0.77929E-02
rms(prec ) = 0.92772E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0026
6.2877 2.6255 2.6255 2.1121 2.1121 1.6915 1.6915 1.8344 1.3175 1.3175
0.4051 0.5634 0.5634 1.1874 1.1874 0.5249 0.5249 0.7633 0.7633 0.0003
0.0816 0.6699 0.6699 0.7741 0.7741 0.6983 0.6983 0.5350 0.5350 0.2773
0.3832 0.3832 0.6037 0.6037 0.4808 0.4808 0.4008 0.4042 0.5229 0.5229
0.5080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8667.01705386
-Hartree energ DENC = -12015.96501558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.06164137
PAW double counting = 12565.76503644 -12006.98809287
entropy T*S EENTRO = 0.01208120
eigenvalues EBANDS = -741.84767497
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.22120980 eV
energy without entropy = -172.23329100 energy(sigma->0) = -172.22523686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 72) ---------------------------------------
eigenvalue-minimisations : 1798
total energy-change (2. order) :-0.1528399E-02 (-0.1289669E-04)
number of electron 135.9999978 magnetization 0.3486785
augmentation part -7.3575772 magnetization 0.0503408
Broyden mixing:
rms(total) = 0.77982E-02 rms(broyden)= 0.77982E-02
rms(prec ) = 0.93005E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9917
6.3959 2.6061 2.6061 2.1025 2.1025 1.5204 1.5204 1.8514 0.5081 0.5081
1.3458 1.3458 0.5099 0.5099 1.1678 1.1678 0.5438 0.5438 0.7693 0.7693
0.0002 0.6787 0.6787 0.7783 0.7783 0.6947 0.6947 0.5340 0.5340 0.2472
0.3983 0.3983 0.2974 0.4940 0.4940 0.5823 0.5823 0.3578 0.4126 0.5160
0.5160 0.5897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8667.01705386
-Hartree energ DENC = -12015.94611298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.06288562
PAW double counting = 12565.51928797 -12006.74241784
entropy T*S EENTRO = 0.01207019
eigenvalues EBANDS = -741.86677727
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.22273820 eV
energy without entropy = -172.23480839 energy(sigma->0) = -172.22676159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 73) ---------------------------------------
eigenvalue-minimisations : 1380
total energy-change (2. order) :-0.1023112E-02 (-0.7874454E-05)
number of electron 135.9999978 magnetization 0.3487622
augmentation part -7.3575669 magnetization 0.0507440
Broyden mixing:
rms(total) = 0.78791E-02 rms(broyden)= 0.78791E-02
rms(prec ) = 0.93976E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0028
6.1398 2.5506 2.5506 2.0067 2.0067 2.1519 2.1519 1.8039 1.3128 1.3128
0.9859 0.9859 0.4294 1.1715 1.1715 0.7309 0.7309 0.5667 0.5667 0.2706
0.2706 0.0002 0.6801 0.6801 0.7855 0.7855 0.6989 0.6989 0.5271 0.5271
0.2728 0.2728 0.3880 0.3880 0.6012 0.6012 0.4633 0.4633 0.4164 0.4164
0.5551 0.5156 0.5156
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8667.01705386
-Hartree energ DENC = -12015.93051622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.06365977
PAW double counting = 12565.29852511 -12006.52164514
entropy T*S EENTRO = 0.01206303
eigenvalues EBANDS = -741.88262565
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.22376131 eV
energy without entropy = -172.23582433 energy(sigma->0) = -172.22778232
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 74) ---------------------------------------
eigenvalue-minimisations : 1592
total energy-change (2. order) :-0.5843534E-02 (-0.1968246E-03)
number of electron 135.9999978 magnetization 0.3486309
augmentation part -7.3574874 magnetization 0.0533733
Broyden mixing:
rms(total) = 0.87306E-02 rms(broyden)= 0.87306E-02
rms(prec ) = 0.10429E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0265
6.0575 3.1260 3.1260 2.4308 2.4308 2.1284 2.1284 1.7071 1.2642 1.2642
0.4846 1.1707 1.1707 0.9448 0.9448 0.7023 0.7023 0.1759 0.5738 0.5738
0.0003 0.3609 0.3609 0.6657 0.6657 0.7920 0.7920 0.7717 0.5281 0.5281
0.3257 0.3257 0.3613 0.3613 0.4702 0.4702 0.4165 0.4165 0.5995 0.5995
0.6228 0.5334 0.5334 0.5576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8667.01705386
-Hartree energ DENC = -12015.88709701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.06606068
PAW double counting = 12564.65853153 -12005.88164884
entropy T*S EENTRO = 0.01201235
eigenvalues EBANDS = -741.92943954
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.22960484 eV
energy without entropy = -172.24161719 energy(sigma->0) = -172.23360896
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 75) ---------------------------------------
eigenvalue-minimisations : 1514
total energy-change (2. order) :-0.4826068E-03 (-0.4372561E-05)
number of electron 135.9999978 magnetization 0.3609903
augmentation part -7.3574743 magnetization 0.0658905
Broyden mixing:
rms(total) = 0.87873E-02 rms(broyden)= 0.87873E-02
rms(prec ) = 0.10496E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9521
5.1241 2.2967 2.2967 2.3023 2.0691 2.0691 0.8726 0.8726 1.5410 1.5410
1.2755 0.9372 0.9372 1.1135 0.8067 0.8067 0.0003 0.4917 0.4917 0.3595
0.3595 0.1579 0.7376 0.7376 0.5200 0.5200 0.4102 0.4102 0.2946 0.2946
0.6538 0.6538 0.4929 0.4929 0.6146 0.6146 0.5372 0.5372 0.4065 0.4352
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8667.01705386
-Hartree energ DENC = -12015.87639460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.06659788
PAW double counting = 12564.48167420 -12005.70478208
entropy T*S EENTRO = 0.01200798
eigenvalues EBANDS = -741.94009242
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.23008745 eV
energy without entropy = -172.24209543 energy(sigma->0) = -172.23409011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 76) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.5822550E-01 (-0.1132208E-01)
number of electron 135.9999978 magnetization 0.3606508
augmentation part -7.3578787 magnetization 0.0454360
Broyden mixing:
rms(total) = 0.70345E-02 rms(broyden)= 0.70331E-02
rms(prec ) = 0.80795E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9350
5.3246 2.1971 2.1971 2.2658 2.0066 2.0066 0.8606 0.8606 1.5418 1.5418
1.4359 0.9412 0.9412 1.0930 0.6740 0.6740 0.3127 0.3127 0.0004 0.6670
0.6670 0.0778 0.7390 0.7390 0.4895 0.4895 0.2091 0.4869 0.4869 0.6609
0.6609 0.5612 0.5612 0.5755 0.5755 0.5046 0.5046 0.3545 0.3545 0.4066
0.3756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8667.01705386
-Hartree energ DENC = -12016.32779556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.03217592
PAW double counting = 12567.43881225 -12008.66013190
entropy T*S EENTRO = 0.01250063
eigenvalues EBANDS = -741.46716879
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.17186194 eV
energy without entropy = -172.18436258 energy(sigma->0) = -172.17602882
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 77) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.3547565E-02 (-0.1264384E-03)
number of electron 135.9999978 magnetization 0.3596744
augmentation part -7.3578463 magnetization 0.0461402
Broyden mixing:
rms(total) = 0.69638E-02 rms(broyden)= 0.69636E-02
rms(prec ) = 0.81134E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9103
5.3196 2.1054 2.1054 2.2288 1.9421 1.9421 0.8423 0.8423 1.5550 1.5550
1.5601 0.9505 0.9505 1.1024 0.6336 0.6336 0.2737 0.2737 0.0004 0.6980
0.6980 0.1079 0.1079 0.7509 0.7509 0.2133 0.4789 0.4789 0.2927 0.5363
0.5363 0.3813 0.3813 0.6787 0.4067 0.5606 0.5606 0.6177 0.6177 0.5020
0.5020 0.5568
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8667.01705386
-Hartree energ DENC = -12016.31192472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.03350559
PAW double counting = 12567.37602185 -12008.59739492
entropy T*S EENTRO = 0.01246638
eigenvalues EBANDS = -741.48516986
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.17540951 eV
energy without entropy = -172.18787589 energy(sigma->0) = -172.17956497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 78) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) :-0.2643131E-02 (-0.1663064E-04)
number of electron 135.9999978 magnetization 0.3604420
augmentation part -7.3578490 magnetization 0.0475270
Broyden mixing:
rms(total) = 0.67754E-02 rms(broyden)= 0.67754E-02
rms(prec ) = 0.78818E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8956
5.2713 2.0779 2.0779 1.2820 2.2302 2.0542 2.0542 1.5788 1.5456 1.5456
0.3941 0.9421 0.9421 1.0845 0.3352 0.3352 0.6642 0.6642 0.0001 0.5935
0.5935 0.1293 0.1293 0.7740 0.7740 0.4810 0.4810 0.1782 0.3040 0.3040
0.2803 0.5402 0.5402 0.6893 0.5441 0.5441 0.6080 0.6080 0.5710 0.5235
0.4589 0.4101 0.3710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8667.01705386
-Hartree energ DENC = -12016.28184458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.03597757
PAW double counting = 12567.24118743 -12008.46267007
entropy T*S EENTRO = 0.01244434
eigenvalues EBANDS = -741.51528953
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.17805264 eV
energy without entropy = -172.19049698 energy(sigma->0) = -172.18220075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 79) ---------------------------------------
eigenvalue-minimisations : 1480
total energy-change (2. order) : 0.3654008E-02 (-0.3192710E-04)
number of electron 135.9999978 magnetization 0.3600327
augmentation part -7.3578699 magnetization 0.0457507
Broyden mixing:
rms(total) = 0.67149E-02 rms(broyden)= 0.67149E-02
rms(prec ) = 0.77881E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9053
5.2745 2.0575 2.0575 1.3974 2.1968 2.0167 2.0167 1.6603 1.5434 1.5434
0.3657 0.5321 0.5321 0.9538 0.9538 1.0989 0.4334 0.4334 0.6965 0.6965
0.0003 0.0906 0.5756 0.5756 0.7770 0.7770 0.4830 0.4830 0.2293 0.2933
0.2933 0.5227 0.5227 0.6748 0.6284 0.6284 0.5610 0.5610 0.5759 0.5298
0.3703 0.3703 0.4471 0.4030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8667.01705386
-Hartree energ DENC = -12016.30012522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.03398501
PAW double counting = 12567.24297405 -12008.46432125
entropy T*S EENTRO = 0.01247760
eigenvalues EBANDS = -741.49551615
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.17439863 eV
energy without entropy = -172.18687623 energy(sigma->0) = -172.17855783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 80) ---------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.5820900E-03 (-0.1609152E-04)
number of electron 135.9999978 magnetization 0.3598619
augmentation part -7.3578687 magnetization 0.0461956
Broyden mixing:
rms(total) = 0.68544E-02 rms(broyden)= 0.68544E-02
rms(prec ) = 0.79351E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8593
3.8377 2.1013 2.1013 1.3181 2.2397 1.2347 1.2347 1.1428 1.1428 1.2026
1.2026 1.1839 1.1839 0.2045 0.4984 0.4984 0.8073 0.8073 1.0086 0.0002
0.5309 0.5309 0.1353 0.2450 0.4146 0.4146 0.4651 0.4651 0.3090 0.3090
0.6676 0.6676 0.5333 0.5333 0.5950 0.5950 0.5880 0.5880 0.4167 0.4167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8667.01705386
-Hartree energ DENC = -12016.31459227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.03330762
PAW double counting = 12567.38279603 -12008.60419021
entropy T*S EENTRO = 0.01246736
eigenvalues EBANDS = -741.48225136
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.17498072 eV
energy without entropy = -172.18744808 energy(sigma->0) = -172.17913651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 81) ---------------------------------------
eigenvalue-minimisations : 1852
total energy-change (2. order) : 0.9581964E-02 (-0.3925104E-03)
number of electron 135.9999978 magnetization 0.3577520
augmentation part -7.3578999 magnetization 0.0434684
Broyden mixing:
rms(total) = 0.76265E-02 rms(broyden)= 0.76265E-02
rms(prec ) = 0.85890E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8716
3.8094 2.2926 2.2926 2.3397 1.2418 1.6415 1.6415 1.3126 1.3126 1.2208
1.2208 0.2574 0.8589 0.8589 0.5914 0.5914 0.4048 0.4048 0.9384 0.0002
0.7577 0.7577 0.5826 0.5826 0.5509 0.5509 0.1482 0.6503 0.5996 0.5996
0.5881 0.5881 0.5624 0.5624 0.4012 0.4012 0.2399 0.2977 0.2977 0.3918
0.3918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8667.01705386
-Hartree energ DENC = -12016.43352001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.02331452
PAW double counting = 12568.21347338 -12009.43471442
entropy T*S EENTRO = 0.01250874
eigenvalues EBANDS = -741.36392926
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.16539876 eV
energy without entropy = -172.17790750 energy(sigma->0) = -172.16956834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 82) ---------------------------------------
eigenvalue-minimisations : 1676
total energy-change (2. order) :-0.2545992E-02 (-0.1162329E-03)
number of electron 135.9999978 magnetization 0.3579096
augmentation part -7.3578675 magnetization 0.0454483
Broyden mixing:
rms(total) = 0.80809E-02 rms(broyden)= 0.80808E-02
rms(prec ) = 0.90156E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8518
3.5079 2.0580 2.0580 2.3429 1.0093 1.7885 1.7885 0.5227 1.4815 1.3057
1.3057 0.6895 0.6895 1.1176 0.8621 0.8621 0.2055 0.2055 0.0002 0.8708
0.8089 0.8089 0.5520 0.5520 0.5880 0.5880 0.1399 0.7253 0.2361 0.4010
0.4010 0.5631 0.5631 0.5191 0.5191 0.5916 0.5916 0.5429 0.3141 0.3141
0.3911 0.3911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8667.01705386
-Hartree energ DENC = -12016.43552736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.02361201
PAW double counting = 12568.60790280 -12009.82928679
entropy T*S EENTRO = 0.01247648
eigenvalues EBANDS = -741.36399522
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.16794475 eV
energy without entropy = -172.18042123 energy(sigma->0) = -172.17210358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 83) ---------------------------------------
eigenvalue-minimisations : 1384
total energy-change (2. order) : 0.2593267E-03 (-0.9217603E-06)
number of electron 135.9999978 magnetization 0.3570789
augmentation part -7.3578640 magnetization 0.0445369
Broyden mixing:
rms(total) = 0.80933E-02 rms(broyden)= 0.80933E-02
rms(prec ) = 0.90339E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8486
3.8797 2.0849 2.0849 2.2736 1.8279 1.8279 0.8219 0.8219 1.4869 1.3854
1.3854 0.6728 0.6728 0.8464 0.8464 1.1075 0.0379 0.0002 0.3051 0.3051
0.8062 0.8062 0.8505 0.1279 0.5407 0.5407 0.5796 0.5796 0.2301 0.2301
0.3993 0.3993 0.7260 0.5134 0.5134 0.5673 0.5673 0.6061 0.5791 0.5791
0.3285 0.3716 0.3716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8667.01705386
-Hartree energ DENC = -12016.43741502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.02343182
PAW double counting = 12568.57620412 -12009.79757125
entropy T*S EENTRO = 0.01247853
eigenvalues EBANDS = -741.36204732
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.16768542 eV
energy without entropy = -172.18016395 energy(sigma->0) = -172.17184493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 84) ---------------------------------------
eigenvalue-minimisations : 1430
total energy-change (2. order) :-0.2591515E-02 (-0.1325590E-04)
number of electron 135.9999978 magnetization 0.3563952
augmentation part -7.3578526 magnetization 0.0444776
Broyden mixing:
rms(total) = 0.80098E-02 rms(broyden)= 0.80098E-02
rms(prec ) = 0.89501E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8508
4.2952 2.0883 2.0883 2.2846 1.7948 1.7948 0.8809 0.8809 1.5029 1.4171
1.4171 1.1208 0.5881 0.5881 0.8481 0.8481 0.2370 0.2370 0.0002 0.8073
0.8073 0.8404 0.0817 0.5250 0.5250 0.5753 0.5753 0.3700 0.3700 0.7221
0.4008 0.4008 0.5053 0.5053 0.5731 0.5731 0.5877 0.5877 0.5660 0.2879
0.2879 0.3310 0.3310 0.3858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8667.01705386
-Hartree energ DENC = -12016.41108962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.02546496
PAW double counting = 12568.52547354 -12009.74688729
entropy T*S EENTRO = 0.01245906
eigenvalues EBANDS = -741.38886501
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.17027694 eV
energy without entropy = -172.18273600 energy(sigma->0) = -172.17442996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 85) ---------------------------------------
eigenvalue-minimisations : 1526
total energy-change (2. order) :-0.1749172E-02 (-0.1164880E-04)
number of electron 135.9999978 magnetization 0.3548849
augmentation part -7.3578505 magnetization 0.0433713
Broyden mixing:
rms(total) = 0.79271E-02 rms(broyden)= 0.79271E-02
rms(prec ) = 0.88557E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8713
3.6765 3.6765 2.4258 1.2712 1.2712 1.6200 1.3748 1.3748 1.5127 1.3863
1.1615 0.8844 0.8844 0.8947 0.8947 0.2335 0.2335 0.8899 0.6749 0.6749
0.0001 0.0779 0.1826 0.1826 0.5240 0.5240 0.3621 0.3621 0.6795 0.4632
0.4632 0.5927 0.5927 0.4900 0.4900 0.4829 0.4332 0.3106 0.3106 0.3129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8667.01705386
-Hartree energ DENC = -12016.38618001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.02708508
PAW double counting = 12568.43111874 -12009.65253778
entropy T*S EENTRO = 0.01244626
eigenvalues EBANDS = -741.41388560
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.17202611 eV
energy without entropy = -172.18447238 energy(sigma->0) = -172.17617487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 86) ---------------------------------------
eigenvalue-minimisations : 1850
total energy-change (2. order) : 0.6298929E-02 (-0.2154665E-03)
number of electron 135.9999978 magnetization 0.3450032
augmentation part -7.3579087 magnetization 0.0339310
Broyden mixing:
rms(total) = 0.97446E-02 rms(broyden)= 0.97446E-02
rms(prec ) = 0.10614E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8848
3.9136 3.9136 2.4215 1.4356 1.4356 1.6030 1.5368 1.2615 1.2615 1.3504
0.9170 0.9170 1.1537 0.2100 0.2100 0.9216 0.9216 0.9728 0.0001 0.2813
0.2813 0.6968 0.6968 0.1160 0.3546 0.3546 0.5420 0.5420 0.2471 0.6718
0.4950 0.4950 0.3223 0.3223 0.4033 0.4033 0.4780 0.4780 0.6229 0.5447
0.5723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8667.01705386
-Hartree energ DENC = -12016.50275333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.01837014
PAW double counting = 12570.36466270 -12011.58615408
entropy T*S EENTRO = 0.01247160
eigenvalues EBANDS = -741.29968128
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.16572718 eV
energy without entropy = -172.17819878 energy(sigma->0) = -172.16988438
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 87) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.3930264E-01 (-0.2522944E-02)
number of electron 135.9999978 magnetization 0.3454764
augmentation part -7.3577624 magnetization 0.0469632
Broyden mixing:
rms(total) = 0.10572E-01 rms(broyden)= 0.10572E-01
rms(prec ) = 0.11629E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8727
3.6196 3.6196 1.6037 1.6037 2.1011 1.7238 1.4209 1.4209 1.3659 1.3585
0.8999 0.8999 0.9897 0.9897 0.5747 0.5747 0.1898 0.1898 1.0593 0.9901
0.6771 0.6771 0.0000 0.2579 0.2579 0.1106 0.4579 0.4579 0.6345 0.6345
0.2336 0.2336 0.6234 0.5829 0.5829 0.3491 0.3491 0.4849 0.4849 0.5159
0.5159 0.3354
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8667.01705386
-Hartree energ DENC = -12016.22031171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.04214055
PAW double counting = 12571.12542891 -12012.34805264
entropy T*S EENTRO = 0.01215939
eigenvalues EBANDS = -741.59621056
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.20502982 eV
energy without entropy = -172.21718921 energy(sigma->0) = -172.20908295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 88) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.1763889E-02 (-0.4948847E-04)
number of electron 135.9999978 magnetization 0.3452364
augmentation part -7.3578443 magnetization 0.0456988
Broyden mixing:
rms(total) = 0.10721E-01 rms(broyden)= 0.10721E-01
rms(prec ) = 0.11727E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8461
3.3664 3.3664 2.2069 1.4536 1.4536 1.7943 1.4211 1.4211 1.3832 1.3679
0.4298 0.9384 0.9384 0.9598 0.9598 1.0422 0.9924 0.5559 0.5559 0.1235
0.1235 0.6864 0.6864 0.0002 0.2464 0.2464 0.1077 0.6386 0.6386 0.4430
0.4430 0.2513 0.3333 0.3333 0.6252 0.5777 0.5777 0.3234 0.5027 0.5027
0.5067 0.4641 0.3938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8667.01705386
-Hartree energ DENC = -12016.22712797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.04164398
PAW double counting = 12570.93570847 -12012.15827454
entropy T*S EENTRO = 0.01217781
eigenvalues EBANDS = -741.58820307
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.20326593 eV
energy without entropy = -172.21544374 energy(sigma->0) = -172.20732520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 89) ---------------------------------------
eigenvalue-minimisations : 1464
total energy-change (2. order) :-0.5413782E-02 (-0.1271326E-03)
number of electron 135.9999978 magnetization 0.3447825
augmentation part -7.3577812 magnetization 0.0475635
Broyden mixing:
rms(total) = 0.10812E-01 rms(broyden)= 0.10812E-01
rms(prec ) = 0.11956E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8361
3.3796 3.3796 2.2680 1.4864 1.4864 1.7733 1.4577 1.4577 1.3698 1.3698
0.2703 0.2703 1.1026 0.9300 0.9300 0.4356 0.4356 0.9551 0.8344 0.8344
0.7009 0.7009 0.5538 0.5538 0.0002 0.1109 0.1109 0.1863 0.1863 0.6356
0.6356 0.4492 0.4492 0.2876 0.3273 0.3273 0.3534 0.5252 0.5252 0.6099
0.5658 0.5658 0.4885 0.5100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8667.01705386
-Hartree energ DENC = -12016.20360892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.04409192
PAW double counting = 12570.42914012 -12011.65187250
entropy T*S EENTRO = 0.01213053
eigenvalues EBANDS = -741.61447438
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.20867971 eV
energy without entropy = -172.22081025 energy(sigma->0) = -172.21272322
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 90) ---------------------------------------
eigenvalue-minimisations : 1566
total energy-change (2. order) :-0.1386402E-02 (-0.2539302E-04)
number of electron 135.9999978 magnetization 0.3269260
augmentation part -7.3577843 magnetization 0.0304350
Broyden mixing:
rms(total) = 0.11128E-01 rms(broyden)= 0.11128E-01
rms(prec ) = 0.12279E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8157
3.8669 2.1004 2.1004 1.9359 1.3509 1.3509 0.5072 1.3376 1.3376 0.9421
0.9421 1.0625 1.0625 1.1175 1.1175 0.1182 0.1182 0.6628 0.6628 0.0003
0.2076 0.2076 0.0960 0.7447 0.6912 0.6912 0.4214 0.4214 0.2628 0.3347
0.3347 0.5869 0.5869 0.5754 0.5502 0.5502 0.3677 0.3677 0.4677 0.4677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8667.01705386
-Hartree energ DENC = -12016.19463546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.04440800
PAW double counting = 12570.89366219 -12012.11638329
entropy T*S EENTRO = 0.01211846
eigenvalues EBANDS = -741.62451736
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.21006611 eV
energy without entropy = -172.22218457 energy(sigma->0) = -172.21410560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 91) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) :-0.6360903E-01 (-0.1341931E-01)
number of electron 135.9999978 magnetization 0.3310088
augmentation part -7.3572379 magnetization 0.0675936
Broyden mixing:
rms(total) = 0.18395E-01 rms(broyden)= 0.18394E-01
rms(prec ) = 0.20599E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8096
3.5427 2.3856 2.3856 1.9193 1.3278 1.3278 1.4216 1.4216 0.2686 1.2124
1.2124 0.8876 0.8876 1.0499 1.0499 0.3693 0.3693 0.1283 0.1283 0.0002
0.6482 0.6482 0.0634 0.2582 0.2582 0.7405 0.7117 0.7117 0.6153 0.6153
0.2244 0.2635 0.3870 0.3870 0.5775 0.5148 0.5148 0.3837 0.3837 0.4957
0.4957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8667.01705386
-Hartree energ DENC = -12015.90022385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.06280987
PAW double counting = 12573.51644340 -12014.74193067
entropy T*S EENTRO = 0.01149200
eigenvalues EBANDS = -741.96074350
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.27367514 eV
energy without entropy = -172.28516714 energy(sigma->0) = -172.27750581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 92) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) : 0.2178346E-01 (-0.4503839E-02)
number of electron 135.9999978 magnetization 0.3353091
augmentation part -7.3575991 magnetization 0.0571186
Broyden mixing:
rms(total) = 0.15415E-01 rms(broyden)= 0.15415E-01
rms(prec ) = 0.16910E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8288
3.7786 2.3366 2.3366 2.1435 0.8588 0.8588 1.5553 1.5553 1.1486 1.1486
1.1996 1.1996 1.0368 1.0368 0.8348 0.8348 0.7488 0.7488 0.1255 0.1255
0.0001 0.0495 0.0495 0.7488 0.7488 0.6870 0.6209 0.6209 0.2952 0.2952
0.2387 0.2387 0.4057 0.4057 0.2895 0.5681 0.5681 0.5598 0.4778 0.4778
0.4001 0.4530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8667.01705386
-Hartree energ DENC = -12015.93009272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.06109694
PAW double counting = 12572.47845687 -12013.70325685
entropy T*S EENTRO = 0.01171899
eigenvalues EBANDS = -741.91171839
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.25189168 eV
energy without entropy = -172.26361068 energy(sigma->0) = -172.25579802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 93) ---------------------------------------
eigenvalue-minimisations : 1850
total energy-change (2. order) : 0.8747561E-02 (-0.1134919E-02)
number of electron 135.9999978 magnetization 0.3382936
augmentation part -7.3576892 magnetization 0.0540806
Broyden mixing:
rms(total) = 0.13590E-01 rms(broyden)= 0.13590E-01
rms(prec ) = 0.15036E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8451
3.6670 2.7738 2.7738 2.1832 0.9675 0.9675 1.5703 1.5703 1.1504 1.1504
1.1893 1.1893 1.0473 1.0473 0.8091 0.8091 0.1101 0.1101 0.0689 0.0689
0.0001 0.7053 0.7053 0.7801 0.7801 0.2468 0.2468 0.6151 0.6151 0.6838
0.6414 0.6414 0.2217 0.4569 0.4569 0.3953 0.3953 0.5679 0.2870 0.4597
0.4597 0.3959 0.3575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8667.01705386
-Hartree energ DENC = -12015.90453967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.06143793
PAW double counting = 12571.95840780 -12013.18206200
entropy T*S EENTRO = 0.01184347
eigenvalues EBANDS = -741.92945313
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.24314412 eV
energy without entropy = -172.25498759 energy(sigma->0) = -172.24709195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 94) ---------------------------------------
eigenvalue-minimisations : 1876
total energy-change (2. order) : 0.8598071E-02 (-0.7487836E-03)
number of electron 135.9999978 magnetization 0.3405887
augmentation part -7.3577432 magnetization 0.0518001
Broyden mixing:
rms(total) = 0.12600E-01 rms(broyden)= 0.12600E-01
rms(prec ) = 0.14034E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8500
3.4128 2.8955 2.8955 2.3981 1.3359 1.3359 1.5326 1.5326 1.2092 1.2092
0.5627 0.5627 0.9973 0.9973 0.8257 0.8257 0.9602 0.9602 0.6521 0.6521
0.8293 0.1628 0.1628 0.0422 0.0422 0.0002 0.7054 0.7054 0.6138 0.6138
0.2120 0.2120 0.6081 0.6081 0.2460 0.3930 0.3930 0.5578 0.3391 0.4529
0.4529 0.4241 0.4241 0.4445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8667.01705386
-Hartree energ DENC = -12015.87787345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.05947559
PAW double counting = 12571.56200979 -12012.78472066
entropy T*S EENTRO = 0.01194135
eigenvalues EBANDS = -741.95052483
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.23454605 eV
energy without entropy = -172.24648740 energy(sigma->0) = -172.23852650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 95) ---------------------------------------
eigenvalue-minimisations : 1796
total energy-change (2. order) : 0.9780674E-02 (-0.6334780E-03)
number of electron 135.9999978 magnetization 0.3571149
augmentation part -7.3577721 magnetization 0.0652676
Broyden mixing:
rms(total) = 0.12442E-01 rms(broyden)= 0.12442E-01
rms(prec ) = 0.13881E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8347
3.2212 2.6940 2.6940 1.9892 1.4643 1.4643 1.2111 1.2111 1.3155 0.3474
1.1939 1.1939 0.8383 0.8383 0.1913 0.4689 0.4689 0.8085 0.8085 0.1945
0.1945 0.0002 0.0968 0.0968 0.8351 0.8351 0.8229 0.2109 0.4596 0.4596
0.3501 0.3501 0.5844 0.5844 0.3595 0.4282 0.4282 0.5792 0.5792 0.5168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8667.01705386
-Hartree energ DENC = -12015.85416419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.05434447
PAW double counting = 12571.13454778 -12012.35618053
entropy T*S EENTRO = 0.01200980
eigenvalues EBANDS = -741.97073110
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.22476538 eV
energy without entropy = -172.23677517 energy(sigma->0) = -172.22876864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 96) ---------------------------------------
eigenvalue-minimisations : 1966
total energy-change (2. order) : 0.5758664E-01 (-0.7692831E-02)
number of electron 135.9999978 magnetization 0.3520657
augmentation part -7.3579846 magnetization 0.0377789
Broyden mixing:
rms(total) = 0.11046E-01 rms(broyden)= 0.11045E-01
rms(prec ) = 0.12147E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8279
3.1810 2.6557 2.6557 2.0033 2.0033 1.1620 1.1620 1.3514 1.3514 0.3022
1.1682 1.1682 0.2227 0.4970 0.4970 0.7601 0.7601 0.2009 0.2009 0.8176
0.8176 0.8656 0.8656 0.0001 0.1065 0.1065 0.7402 0.2136 0.4429 0.4429
0.4075 0.4075 0.6107 0.6107 0.3339 0.3339 0.6021 0.5385 0.5385 0.4552
0.3830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8667.01705386
-Hartree energ DENC = -12016.20907887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.02282880
PAW double counting = 12570.41780989 -12011.63750520
entropy T*S EENTRO = 0.01255060
eigenvalues EBANDS = -741.59222370
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.16717874 eV
energy without entropy = -172.17972934 energy(sigma->0) = -172.17136227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 97) ---------------------------------------
eigenvalue-minimisations : 1802
total energy-change (2. order) :-0.2143555E-01 (-0.6900820E-03)
number of electron 135.9999978 magnetization 0.3452909
augmentation part -7.3578770 magnetization 0.0371383
Broyden mixing:
rms(total) = 0.11316E-01 rms(broyden)= 0.11316E-01
rms(prec ) = 0.12421E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8187
3.2384 2.3992 2.3992 2.0075 2.0075 1.2602 1.2602 1.4080 0.4281 1.3124
0.6057 0.6057 1.0821 1.0821 0.1898 0.9482 0.9482 0.2027 0.2027 0.8013
0.8013 0.5498 0.5498 0.0001 0.1122 0.1122 0.2157 0.4634 0.4634 0.3315
0.3315 0.7341 0.5590 0.5590 0.6785 0.4560 0.4560 0.5782 0.5782 0.5902
0.5042 0.3704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8667.01705386
-Hartree energ DENC = -12016.16321707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.03457048
PAW double counting = 12571.42726133 -12012.64811249
entropy T*S EENTRO = 0.01239730
eigenvalues EBANDS = -741.64647023
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.18861429 eV
energy without entropy = -172.20101159 energy(sigma->0) = -172.19274672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 98) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.2003546E-01 (-0.9054604E-03)
number of electron 135.9999978 magnetization 0.3438903
augmentation part -7.3578061 magnetization 0.0430386
Broyden mixing:
rms(total) = 0.13002E-01 rms(broyden)= 0.13002E-01
rms(prec ) = 0.14086E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8309
3.1615 2.3217 2.3217 2.1604 2.1604 1.4896 1.4896 0.7446 0.7446 1.4370
1.3516 0.3013 1.0896 1.0896 0.8909 0.8909 0.7966 0.7966 0.5647 0.5647
0.1067 0.1854 0.1854 0.0004 0.1041 0.1041 0.8198 0.4481 0.4481 0.6592
0.6592 0.7275 0.2203 0.4217 0.4217 0.3613 0.3613 0.5698 0.5698 0.5916
0.5591 0.4696 0.3667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8667.01705386
-Hartree energ DENC = -12016.12971379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.04347924
PAW double counting = 12572.44509862 -12013.66739137
entropy T*S EENTRO = 0.01222689
eigenvalues EBANDS = -741.68948820
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.20864975 eV
energy without entropy = -172.22087664 energy(sigma->0) = -172.21272538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 99) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.3797827E-02 (-0.1817389E-03)
number of electron 135.9999978 magnetization 0.3434497
augmentation part -7.3577712 magnetization 0.0448470
Broyden mixing:
rms(total) = 0.14643E-01 rms(broyden)= 0.14643E-01
rms(prec ) = 0.15716E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8346
3.1409 2.3915 2.3915 2.3504 2.3504 1.4879 1.4879 1.3859 0.7181 0.7181
1.2129 1.2129 0.2805 0.9683 0.9683 1.0140 1.0140 0.8085 0.8085 0.5520
0.5520 0.0861 0.1819 0.1819 0.0431 0.0431 0.0020 0.4580 0.4580 0.7589
0.2271 0.6292 0.6292 0.6110 0.6110 0.4207 0.4207 0.5920 0.5533 0.3780
0.3780 0.3571 0.4436 0.4436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8667.01705386
-Hartree energ DENC = -12016.16707406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.04279419
PAW double counting = 12573.32502039 -12014.54793187
entropy T*S EENTRO = 0.01218470
eigenvalues EBANDS = -741.65594988
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.21244758 eV
energy without entropy = -172.22463227 energy(sigma->0) = -172.21650914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 100) ---------------------------------------
eigenvalue-minimisations : 1544
total energy-change (2. order) :-0.8845732E-03 (-0.1001934E-04)
number of electron 135.9999978 magnetization 0.3469462
augmentation part -7.3577356 magnetization 0.0487897
Broyden mixing:
rms(total) = 0.14899E-01 rms(broyden)= 0.14899E-01
rms(prec ) = 0.15967E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7836
2.1425 2.1425 2.2032 2.2032 1.9565 0.9641 0.9641 1.2656 1.2656 0.4113
0.4113 1.0894 1.0894 0.8540 0.8540 1.0475 0.1172 0.1172 0.2623 0.2623
0.0497 0.8052 0.7389 0.7389 0.7417 0.7417 0.1225 0.4790 0.4790 0.2996
0.2996 0.2988 0.2988 0.4338 0.4338 0.5704 0.5704 0.6199 0.4924 0.5081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8667.01705386
-Hartree energ DENC = -12016.16859162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.04297144
PAW double counting = 12573.44660236 -12014.66965030
entropy T*S EENTRO = 0.01217478
eigenvalues EBANDS = -741.65499327
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.21333215 eV
energy without entropy = -172.22550693 energy(sigma->0) = -172.21739041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 101) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.7189190E-02 (-0.1728233E-02)
number of electron 135.9999978 magnetization 0.3447857
augmentation part -7.3576376 magnetization 0.0422358
Broyden mixing:
rms(total) = 0.10179E-01 rms(broyden)= 0.10179E-01
rms(prec ) = 0.11290E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7895
2.5003 2.2588 2.2588 1.9370 1.9370 1.0112 1.0112 0.5088 0.5088 1.2536
1.2536 0.8298 0.8298 1.0936 1.0936 1.0150 1.0150 0.1159 0.1159 0.2296
0.2296 0.0414 0.0993 0.7576 0.7576 0.6784 0.6784 0.4737 0.4737 0.3624
0.3624 0.2860 0.2860 0.6642 0.5797 0.5797 0.3900 0.3900 0.4934 0.4934
0.5149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8667.01705386
-Hartree energ DENC = -12015.87761760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.04907986
PAW double counting = 12568.25275339 -12009.47432949
entropy T*S EENTRO = 0.01220687
eigenvalues EBANDS = -741.93417362
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.20614296 eV
energy without entropy = -172.21834983 energy(sigma->0) = -172.21021192
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 102) ---------------------------------------
eigenvalue-minimisations : 1900
total energy-change (2. order) :-0.1642429E-01 (-0.6972498E-03)
number of electron 135.9999978 magnetization 0.3444803
augmentation part -7.3575664 magnetization 0.0480042
Broyden mixing:
rms(total) = 0.10541E-01 rms(broyden)= 0.10541E-01
rms(prec ) = 0.11887E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7960
2.5855 2.2739 2.2739 1.8769 1.8769 1.1495 1.1495 1.4070 0.5125 0.5125
1.1836 1.1836 1.1037 1.1037 1.0279 0.8210 0.8210 0.1143 0.0510 0.2254
0.2254 0.0323 0.1087 0.7254 0.7254 0.7449 0.7449 0.4994 0.4994 0.4106
0.4106 0.2801 0.2801 0.6657 0.5759 0.5759 0.3440 0.4475 0.4475 0.4695
0.4695 0.4957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8667.01705386
-Hartree energ DENC = -12015.85890707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.05673270
PAW double counting = 12567.96110451 -12009.18370504
entropy T*S EENTRO = 0.01207763
eigenvalues EBANDS = -741.96050193
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.22256724 eV
energy without entropy = -172.23464488 energy(sigma->0) = -172.22659312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 103) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.1045365E-02 (-0.9904778E-05)
number of electron 135.9999978 magnetization 0.3444769
augmentation part -7.3575509 magnetization 0.0484260
Broyden mixing:
rms(total) = 0.10711E-01 rms(broyden)= 0.10711E-01
rms(prec ) = 0.12055E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7878
2.6700 2.0779 2.0779 1.8204 1.8204 1.5691 1.5691 1.4161 0.4608 0.4608
1.1692 1.1692 1.1002 1.1002 1.0574 0.8004 0.8004 0.1039 0.1039 0.2147
0.2147 0.0474 0.4052 0.4052 0.7521 0.7521 0.7043 0.7043 0.1041 0.1578
0.5175 0.5175 0.2925 0.2925 0.4283 0.4283 0.3388 0.6168 0.5806 0.5806
0.4881 0.4881 0.4960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8667.01705386
-Hartree energ DENC = -12015.85601413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.05725480
PAW double counting = 12567.93474279 -12009.15742277
entropy T*S EENTRO = 0.01206892
eigenvalues EBANDS = -741.96382997
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.22361261 eV
energy without entropy = -172.23568153 energy(sigma->0) = -172.22763558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 104) ---------------------------------------
eigenvalue-minimisations : 1284
total energy-change (2. order) :-0.8003553E-06 (-0.1631760E-06)
number of electron 135.9999978 magnetization 0.3444769
augmentation part -7.3575509 magnetization 0.0484260
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.83226377
Ewald energy TEWEN = 8667.01705386
-Hartree energ DENC = -12015.85573895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.05726198
PAW double counting = 12567.93476047 -12009.15744173
entropy T*S EENTRO = 0.01206879
eigenvalues EBANDS = -741.96409737
atomic energy EATOM = 3600.01477972
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.22361341 eV
energy without entropy = -172.23568221 energy(sigma->0) = -172.22763634
--------------------------------------------------------------------------------------------------------
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)
1 -89.1336 2 -89.3185 3 -89.5888 4 -89.5859 5 -89.4711
6 -89.7826 7 -89.6888 8 -89.8048 9 -89.7671 10 -89.6720
11 -90.0043 12 -89.5670 13 -89.8053 14 -89.3444 15 -89.7237
16 -89.7577 17 -89.0550 18 -89.2630 19 -89.4715 20 -89.7677
21 -89.5947 22 -89.8217 23 -89.5045 24 -89.8834 25 -90.3319
26 -89.6621 27 -90.0621 28 -89.5419 29 -89.8134 30 -89.4707
31 -89.7112 32 -89.4187 33 -14.6206 34 -38.9311 35 -40.4305
36 -70.1160
E-fermi : -0.4395 XC(G=0): -4.5507 alpha+bet : -4.8040
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -17.4121 1.00000
2 -12.5025 1.00000
3 -11.6244 1.00000
4 -11.4243 1.00000
5 -11.0490 1.00000
6 -10.5110 1.00000
7 -10.3353 1.00000
8 -10.1562 1.00000
9 -9.9725 1.00000
10 -9.8753 1.00000
11 -9.6401 1.00000
12 -9.4424 1.00000
13 -9.2727 1.00000
14 -9.0494 1.00000
15 -8.5427 1.00000
16 -8.4490 1.00000
17 -8.3812 1.00000
18 -8.1147 1.00000
19 -7.9289 1.00000
20 -7.7032 1.00000
21 -7.5877 1.00000
22 -7.4938 1.00000
23 -6.9732 1.00000
24 -6.8319 1.00000
25 -6.5842 1.00000
26 -6.4189 1.00000
27 -6.2836 1.00000
28 -6.2140 1.00000
29 -5.9864 1.00000
30 -5.9532 1.00000
31 -5.3632 1.00000
32 -4.9037 1.00000
33 -4.7576 1.00000
34 -4.5886 1.00000
35 -4.4306 1.00000
36 -4.2000 1.00000
37 -4.0329 1.00000
38 -3.9136 1.00000
39 -3.7601 1.00000
40 -3.5766 1.00000
41 -3.4987 1.00000
42 -3.3230 1.00000
43 -3.2598 1.00000
44 -3.1132 1.00000
45 -3.0870 1.00000
46 -3.0045 1.00000
47 -2.9013 1.00000
48 -2.7915 1.00000
49 -2.6908 1.00000
50 -2.6391 1.00000
51 -2.5651 1.00000
52 -2.5130 1.00000
53 -2.3492 1.00000
54 -2.2481 1.00000
55 -2.0908 1.00000
56 -1.8764 1.00000
57 -1.8091 1.00000
58 -1.7552 1.00000
59 -1.6384 1.00000
60 -1.5317 1.00000
61 -1.2823 1.00000
62 -1.2246 1.00000
63 -1.1353 1.00000
64 -1.1031 1.00001
65 -0.9580 1.00076
66 -0.8221 1.01047
67 -0.7865 1.01704
68 -0.6013 0.99240
69 -0.4983 0.73729
70 -0.1470 -0.02929
71 0.0283 -0.00231
72 0.1709 -0.00007
73 0.5979 -0.00000
74 0.6286 -0.00000
75 0.8073 -0.00000
76 0.9399 -0.00000
77 1.1951 -0.00000
78 1.2674 -0.00000
79 1.3836 -0.00000
80 1.4555 -0.00000
81 1.4903 -0.00000
82 1.6584 -0.00000
83 1.7234 -0.00000
84 1.8145 -0.00000
85 1.8596 -0.00000
86 1.9618 -0.00000
87 2.0309 -0.00000
88 2.2041 -0.00000
89 2.2731 -0.00000
90 2.3299 -0.00000
91 2.4114 -0.00000
92 2.4962 -0.00000
93 2.6684 -0.00000
94 2.7319 -0.00000
95 2.8560 -0.00000
96 2.9482 -0.00000
97 3.0453 -0.00000
98 3.1130 -0.00000
99 3.1914 -0.00000
100 3.3433 -0.00000
101 3.4448 -0.00000
102 3.5198 -0.00000
103 3.5801 -0.00000
104 3.6473 -0.00000
105 3.6845 -0.00000
106 3.7848 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -17.4114 1.00000
2 -12.0395 1.00000
3 -11.8756 1.00000
4 -11.1886 1.00000
5 -11.0192 1.00000
6 -10.9689 1.00000
7 -10.8191 1.00000
8 -10.5828 1.00000
9 -10.3648 1.00000
10 -9.6773 1.00000
11 -9.5904 1.00000
12 -9.4178 1.00000
13 -9.3168 1.00000
14 -8.7362 1.00000
15 -8.5938 1.00000
16 -8.3968 1.00000
17 -8.1371 1.00000
18 -8.0129 1.00000
19 -7.9553 1.00000
20 -7.5650 1.00000
21 -7.0852 1.00000
22 -6.7900 1.00000
23 -6.7139 1.00000
24 -6.6122 1.00000
25 -6.3461 1.00000
26 -6.2928 1.00000
27 -6.0571 1.00000
28 -5.9109 1.00000
29 -5.6856 1.00000
30 -5.6385 1.00000
31 -5.4426 1.00000
32 -5.0298 1.00000
33 -4.6809 1.00000
34 -4.5843 1.00000
35 -4.5042 1.00000
36 -4.3680 1.00000
37 -4.2851 1.00000
38 -4.1606 1.00000
39 -4.0985 1.00000
40 -4.0536 1.00000
41 -3.8617 1.00000
42 -3.7553 1.00000
43 -3.6845 1.00000
44 -3.5167 1.00000
45 -3.4559 1.00000
46 -3.4118 1.00000
47 -3.2925 1.00000
48 -3.2257 1.00000
49 -3.0240 1.00000
50 -2.9647 1.00000
51 -2.6160 1.00000
52 -2.5889 1.00000
53 -2.4982 1.00000
54 -2.4433 1.00000
55 -2.1352 1.00000
56 -2.0675 1.00000
57 -1.8874 1.00000
58 -1.7414 1.00000
59 -1.6543 1.00000
60 -1.5841 1.00000
61 -1.5184 1.00000
62 -1.4401 1.00000
63 -1.3479 1.00000
64 -1.2830 1.00000
65 -1.0048 1.00024
66 -0.8848 1.00359
67 -0.7668 1.02137
68 -0.5847 0.96867
69 -0.1705 -0.03358
70 0.0439 -0.00167
71 0.1633 -0.00009
72 0.3602 -0.00000
73 0.6679 -0.00000
74 0.7799 -0.00000
75 0.9143 -0.00000
76 1.1174 -0.00000
77 1.2727 -0.00000
78 1.4405 -0.00000
79 1.5818 -0.00000
80 1.7777 -0.00000
81 1.8948 -0.00000
82 1.9745 -0.00000
83 2.0169 -0.00000
84 2.0684 -0.00000
85 2.2550 -0.00000
86 2.3827 -0.00000
87 2.4473 -0.00000
88 2.5801 -0.00000
89 2.6265 -0.00000
90 2.6751 -0.00000
91 2.8823 -0.00000
92 2.9156 -0.00000
93 3.1793 -0.00000
94 3.2692 -0.00000
95 3.3155 -0.00000
96 3.3675 -0.00000
97 3.4566 -0.00000
98 3.4975 -0.00000
99 3.6463 -0.00000
100 3.7074 -0.00000
101 3.8431 -0.00000
102 3.8827 -0.00000
103 3.9847 -0.00000
104 4.0684 -0.00000
105 4.0914 -0.00000
106 4.1679 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -17.4121 1.00000
2 -12.3785 1.00000
3 -12.0208 1.00000
4 -11.3939 1.00000
5 -10.6213 1.00000
6 -10.4542 1.00000
7 -10.2709 1.00000
8 -10.1806 1.00000
9 -10.0210 1.00000
10 -9.7391 1.00000
11 -9.6929 1.00000
12 -9.4866 1.00000
13 -9.3267 1.00000
14 -9.1986 1.00000
15 -9.1134 1.00000
16 -8.4841 1.00000
17 -8.2606 1.00000
18 -8.0344 1.00000
19 -7.9462 1.00000
20 -7.6948 1.00000
21 -7.3388 1.00000
22 -7.0176 1.00000
23 -6.9090 1.00000
24 -6.8205 1.00000
25 -6.7218 1.00000
26 -6.5102 1.00000
27 -6.4787 1.00000
28 -6.2354 1.00000
29 -5.9950 1.00000
30 -5.8109 1.00000
31 -5.4221 1.00000
32 -5.3399 1.00000
33 -4.6053 1.00000
34 -4.4847 1.00000
35 -4.3372 1.00000
36 -4.0746 1.00000
37 -4.0055 1.00000
38 -3.9269 1.00000
39 -3.8175 1.00000
40 -3.6920 1.00000
41 -3.5937 1.00000
42 -3.4020 1.00000
43 -3.3596 1.00000
44 -3.1278 1.00000
45 -3.0676 1.00000
46 -2.9699 1.00000
47 -2.8477 1.00000
48 -2.7503 1.00000
49 -2.6843 1.00000
50 -2.6323 1.00000
51 -2.4580 1.00000
52 -2.3242 1.00000
53 -2.2620 1.00000
54 -2.1401 1.00000
55 -2.0054 1.00000
56 -1.9247 1.00000
57 -1.7900 1.00000
58 -1.7236 1.00000
59 -1.5744 1.00000
60 -1.4016 1.00000
61 -1.3256 1.00000
62 -1.2977 1.00000
63 -1.2296 1.00000
64 -1.2109 1.00000
65 -0.9713 1.00055
66 -0.8688 1.00484
67 -0.7845 1.01747
68 -0.4676 0.61782
69 -0.4019 0.34430
70 -0.0895 -0.01642
71 0.0039 -0.00373
72 0.1981 -0.00003
73 0.3278 -0.00000
74 0.4711 -0.00000
75 0.5606 -0.00000
76 0.8832 -0.00000
77 0.9149 -0.00000
78 1.0982 -0.00000
79 1.2043 -0.00000
80 1.2397 -0.00000
81 1.3332 -0.00000
82 1.3535 -0.00000
83 1.6502 -0.00000
84 1.7214 -0.00000
85 1.8416 -0.00000
86 2.0255 -0.00000
87 2.1351 -0.00000
88 2.1540 -0.00000
89 2.2826 -0.00000
90 2.3764 -0.00000
91 2.4333 -0.00000
92 2.6087 -0.00000
93 2.7363 -0.00000
94 2.7645 -0.00000
95 2.9051 -0.00000
96 3.0096 -0.00000
97 3.2339 -0.00000
98 3.2642 -0.00000
99 3.3717 -0.00000
100 3.4358 -0.00000
101 3.6496 -0.00000
102 3.6994 -0.00000
103 3.7219 -0.00000
104 3.8709 -0.00000
105 3.9246 -0.00000
106 3.9626 -0.00000
k-point 4 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -17.4114 1.00000
2 -11.9190 1.00000
3 -11.7623 1.00000
4 -11.5701 1.00000
5 -11.4043 1.00000
6 -10.9087 1.00000
7 -10.7440 1.00000
8 -10.0531 1.00000
9 -10.0161 1.00000
10 -9.6178 1.00000
11 -9.5781 1.00000
12 -9.4329 1.00000
13 -9.3132 1.00000
14 -8.9871 1.00000
15 -8.9292 1.00000
16 -8.6629 1.00000
17 -8.5544 1.00000
18 -7.8781 1.00000
19 -7.4612 1.00000
20 -7.3048 1.00000
21 -7.2110 1.00000
22 -7.0011 1.00000
23 -6.8031 1.00000
24 -6.6995 1.00000
25 -6.4856 1.00000
26 -6.2412 1.00000
27 -6.0773 1.00000
28 -5.8031 1.00000
29 -5.4266 1.00000
30 -5.3618 1.00000
31 -5.0680 1.00000
32 -4.9414 1.00000
33 -4.7683 1.00000
34 -4.6813 1.00000
35 -4.5608 1.00000
36 -4.4308 1.00000
37 -4.2663 1.00000
38 -4.2309 1.00000
39 -4.1249 1.00000
40 -3.9561 1.00000
41 -3.9009 1.00000
42 -3.7372 1.00000
43 -3.6807 1.00000
44 -3.5661 1.00000
45 -3.3880 1.00000
46 -3.2995 1.00000
47 -3.2858 1.00000
48 -3.1551 1.00000
49 -3.0029 1.00000
50 -2.8893 1.00000
51 -2.8127 1.00000
52 -2.6996 1.00000
53 -2.5599 1.00000
54 -2.5411 1.00000
55 -2.3449 1.00000
56 -2.2029 1.00000
57 -2.1388 1.00000
58 -1.9525 1.00000
59 -1.8741 1.00000
60 -1.5373 1.00000
61 -1.5108 1.00000
62 -1.3388 1.00000
63 -1.1872 1.00000
64 -1.1059 1.00001
65 -1.0573 1.00006
66 -0.9101 1.00218
67 -0.7493 1.02543
68 -0.6923 1.03523
69 -0.1992 -0.03537
70 -0.1294 -0.02538
71 0.1908 -0.00004
72 0.3487 -0.00000
73 0.7295 -0.00000
74 1.0182 -0.00000
75 1.0465 -0.00000
76 1.2281 -0.00000
77 1.4240 -0.00000
78 1.6342 -0.00000
79 1.7550 -0.00000
80 1.8485 -0.00000
81 1.9813 -0.00000
82 2.0386 -0.00000
83 2.1619 -0.00000
84 2.2203 -0.00000
85 2.3902 -0.00000
86 2.4315 -0.00000
87 2.5511 -0.00000
88 2.5969 -0.00000
89 2.6875 -0.00000
90 2.7792 -0.00000
91 2.9065 -0.00000
92 2.9568 -0.00000
93 3.0275 -0.00000
94 3.1220 -0.00000
95 3.2030 -0.00000
96 3.3871 -0.00000
97 3.4353 -0.00000
98 3.4785 -0.00000
99 3.5503 -0.00000
100 3.6484 -0.00000
101 3.6868 -0.00000
102 3.7504 -0.00000
103 3.8605 -0.00000
104 3.8874 -0.00000
105 3.9226 -0.00000
106 3.9510 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -17.4319 1.00000
2 -12.5157 1.00000
3 -11.6420 1.00000
4 -11.4267 1.00000
5 -11.0718 1.00000
6 -10.5284 1.00000
7 -10.3427 1.00000
8 -10.1611 1.00000
9 -9.9824 1.00000
10 -9.8899 1.00000
11 -9.6575 1.00000
12 -9.4751 1.00000
13 -9.2856 1.00000
14 -9.0574 1.00000
15 -8.5499 1.00000
16 -8.4571 1.00000
17 -8.3816 1.00000
18 -8.1220 1.00000
19 -7.9338 1.00000
20 -7.7176 1.00000
21 -7.5762 1.00000
22 -7.4873 1.00000
23 -6.9735 1.00000
24 -6.8256 1.00000
25 -6.6325 1.00000
26 -6.4241 1.00000
27 -6.2927 1.00000
28 -6.2316 1.00000
29 -6.0008 1.00000
30 -5.9689 1.00000
31 -5.3905 1.00000
32 -4.8361 1.00000
33 -4.7642 1.00000
34 -4.5836 1.00000
35 -4.4516 1.00000
36 -4.1924 1.00000
37 -3.9664 1.00000
38 -3.7725 1.00000
39 -3.5976 1.00000
40 -3.5733 1.00000
41 -3.3968 1.00000
42 -3.2967 1.00000
43 -3.2122 1.00000
44 -3.1110 1.00000
45 -3.0387 1.00000
46 -2.9150 1.00000
47 -2.8649 1.00000
48 -2.6969 1.00000
49 -2.6533 1.00000
50 -2.5887 1.00000
51 -2.5243 1.00000
52 -2.4199 1.00000
53 -2.2960 1.00000
54 -2.1015 1.00000
55 -1.8806 1.00000
56 -1.8276 1.00000
57 -1.7651 1.00000
58 -1.6467 1.00000
59 -1.5424 1.00000
60 -1.2868 1.00000
61 -1.2373 1.00000
62 -1.1642 1.00000
63 -1.1026 1.00001
64 -0.9695 1.00058
65 -0.8721 1.00456
66 -0.7794 1.01856
67 -0.7214 1.03141
68 -0.5590 0.91906
69 -0.4523 0.55409
70 -0.1477 -0.02944
71 0.1328 -0.00020
72 0.5538 -0.00000
73 0.5811 -0.00000
74 0.7613 -0.00000
75 0.8665 -0.00000
76 1.1483 -0.00000
77 1.2545 -0.00000
78 1.3548 -0.00000
79 1.4246 -0.00000
80 1.4833 -0.00000
81 1.6178 -0.00000
82 1.6811 -0.00000
83 1.7147 -0.00000
84 1.8052 -0.00000
85 1.9387 -0.00000
86 2.0179 -0.00000
87 2.1902 -0.00000
88 2.2617 -0.00000
89 2.3112 -0.00000
90 2.3994 -0.00000
91 2.4748 -0.00000
92 2.6605 -0.00000
93 2.7116 -0.00000
94 2.8423 -0.00000
95 2.9405 -0.00000
96 2.9900 -0.00000
97 3.0630 -0.00000
98 3.1571 -0.00000
99 3.2872 -0.00000
100 3.4303 -0.00000
101 3.4639 -0.00000
102 3.5350 -0.00000
103 3.5862 -0.00000
104 3.6254 -0.00000
105 3.7657 -0.00000
106 3.8331 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -17.4311 1.00000
2 -12.0488 1.00000
3 -11.8960 1.00000
4 -11.2058 1.00000
5 -11.0301 1.00000
6 -10.9771 1.00000
7 -10.8227 1.00000
8 -10.5941 1.00000
9 -10.3979 1.00000
10 -9.6870 1.00000
11 -9.5962 1.00000
12 -9.4403 1.00000
13 -9.3194 1.00000
14 -8.7536 1.00000
15 -8.5965 1.00000
16 -8.4009 1.00000
17 -8.1537 1.00000
18 -8.0162 1.00000
19 -7.9548 1.00000
20 -7.5445 1.00000
21 -7.0966 1.00000
22 -6.8261 1.00000
23 -6.7260 1.00000
24 -6.6213 1.00000
25 -6.3558 1.00000
26 -6.2966 1.00000
27 -6.0546 1.00000
28 -5.9462 1.00000
29 -5.7107 1.00000
30 -5.6449 1.00000
31 -5.4714 1.00000
32 -4.9987 1.00000
33 -4.6850 1.00000
34 -4.5816 1.00000
35 -4.5110 1.00000
36 -4.3712 1.00000
37 -4.2049 1.00000
38 -4.1675 1.00000
39 -4.0868 1.00000
40 -3.8933 1.00000
41 -3.8607 1.00000
42 -3.7010 1.00000
43 -3.6802 1.00000
44 -3.5248 1.00000
45 -3.4581 1.00000
46 -3.3266 1.00000
47 -3.2378 1.00000
48 -3.0619 1.00000
49 -3.0098 1.00000
50 -2.6370 1.00000
51 -2.5953 1.00000
52 -2.5298 1.00000
53 -2.4607 1.00000
54 -2.1678 1.00000
55 -2.1032 1.00000
56 -1.8960 1.00000
57 -1.7714 1.00000
58 -1.6672 1.00000
59 -1.5822 1.00000
60 -1.5715 1.00000
61 -1.4594 1.00000
62 -1.3546 1.00000
63 -1.2886 1.00000
64 -1.0099 1.00021
65 -0.9433 1.00106
66 -0.8586 1.00580
67 -0.6768 1.03522
68 -0.3030 0.04652
69 -0.2109 -0.03431
70 0.0248 -0.00248
71 0.2807 -0.00000
72 0.6434 -0.00000
73 0.7499 -0.00000
74 0.8948 -0.00000
75 1.0514 -0.00000
76 1.2227 -0.00000
77 1.4009 -0.00000
78 1.5377 -0.00000
79 1.6757 -0.00000
80 1.8721 -0.00000
81 1.9576 -0.00000
82 2.0026 -0.00000
83 2.0535 -0.00000
84 2.1951 -0.00000
85 2.3066 -0.00000
86 2.4367 -0.00000
87 2.5460 -0.00000
88 2.6175 -0.00000
89 2.6472 -0.00000
90 2.7973 -0.00000
91 2.9065 -0.00000
92 3.1658 -0.00000
93 3.2641 -0.00000
94 3.2980 -0.00000
95 3.3547 -0.00000
96 3.4368 -0.00000
97 3.4682 -0.00000
98 3.6445 -0.00000
99 3.6522 -0.00000
100 3.8047 -0.00000
101 3.8660 -0.00000
102 3.9192 -0.00000
103 3.9787 -0.00000
104 4.0507 -0.00000
105 4.1251 -0.00000
106 4.2066 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -17.4319 1.00000
2 -12.3947 1.00000
3 -12.0259 1.00000
4 -11.4165 1.00000
5 -10.6282 1.00000
6 -10.4755 1.00000
7 -10.2776 1.00000
8 -10.1889 1.00000
9 -10.0391 1.00000
10 -9.7466 1.00000
11 -9.7147 1.00000
12 -9.5074 1.00000
13 -9.3337 1.00000
14 -9.2139 1.00000
15 -9.1224 1.00000
16 -8.4871 1.00000
17 -8.2675 1.00000
18 -8.0410 1.00000
19 -7.9510 1.00000
20 -7.6943 1.00000
21 -7.3383 1.00000
22 -7.0343 1.00000
23 -6.9102 1.00000
24 -6.8214 1.00000
25 -6.7197 1.00000
26 -6.5190 1.00000
27 -6.4790 1.00000
28 -6.2896 1.00000
29 -6.0020 1.00000
30 -5.8199 1.00000
31 -5.4399 1.00000
32 -5.3561 1.00000
33 -4.5348 1.00000
34 -4.4536 1.00000
35 -4.2933 1.00000
36 -4.0788 1.00000
37 -4.0162 1.00000
38 -3.8923 1.00000
39 -3.7337 1.00000
40 -3.6084 1.00000
41 -3.5531 1.00000
42 -3.3808 1.00000
43 -3.1650 1.00000
44 -3.1019 1.00000
45 -3.0050 1.00000
46 -2.8526 1.00000
47 -2.7590 1.00000
48 -2.7180 1.00000
49 -2.6399 1.00000
50 -2.5343 1.00000
51 -2.3505 1.00000
52 -2.2837 1.00000
53 -2.1498 1.00000
54 -2.0631 1.00000
55 -1.9396 1.00000
56 -1.8193 1.00000
57 -1.7219 1.00000
58 -1.5814 1.00000
59 -1.4185 1.00000
60 -1.3546 1.00000
61 -1.3030 1.00000
62 -1.2571 1.00000
63 -1.2226 1.00000
64 -1.0222 1.00015
65 -0.8858 1.00353
66 -0.8086 1.01274
67 -0.5182 0.80629
68 -0.5040 0.75803
69 -0.4002 0.33752
70 -0.1237 -0.02404
71 0.1702 -0.00007
72 0.2333 -0.00001
73 0.4505 -0.00000
74 0.5381 -0.00000
75 0.8353 -0.00000
76 0.8926 -0.00000
77 1.0686 -0.00000
78 1.1734 -0.00000
79 1.2152 -0.00000
80 1.3156 -0.00000
81 1.3429 -0.00000
82 1.5111 -0.00000
83 1.6954 -0.00000
84 1.8246 -0.00000
85 2.0097 -0.00000
86 2.0606 -0.00000
87 2.1288 -0.00000
88 2.2480 -0.00000
89 2.3717 -0.00000
90 2.4178 -0.00000
91 2.5341 -0.00000
92 2.6870 -0.00000
93 2.7494 -0.00000
94 2.8862 -0.00000
95 2.9843 -0.00000
96 3.1994 -0.00000
97 3.2461 -0.00000
98 3.3488 -0.00000
99 3.4146 -0.00000
100 3.5480 -0.00000
101 3.6542 -0.00000
102 3.7004 -0.00000
103 3.7469 -0.00000
104 3.8644 -0.00000
105 3.9294 -0.00000
106 4.0015 -0.00000
k-point 4 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -17.4312 1.00000
2 -11.9313 1.00000
3 -11.7862 1.00000
4 -11.5735 1.00000
5 -11.4112 1.00000
6 -10.9258 1.00000
7 -10.7703 1.00000
8 -10.0599 1.00000
9 -10.0189 1.00000
10 -9.6324 1.00000
11 -9.6016 1.00000
12 -9.4397 1.00000
13 -9.3328 1.00000
14 -8.9951 1.00000
15 -8.9315 1.00000
16 -8.6754 1.00000
17 -8.5565 1.00000
18 -7.8688 1.00000
19 -7.4667 1.00000
20 -7.3154 1.00000
21 -7.2111 1.00000
22 -7.0159 1.00000
23 -6.8130 1.00000
24 -6.7050 1.00000
25 -6.4855 1.00000
26 -6.2822 1.00000
27 -6.0934 1.00000
28 -5.8368 1.00000
29 -5.4338 1.00000
30 -5.3678 1.00000
31 -5.0810 1.00000
32 -4.9349 1.00000
33 -4.7685 1.00000
34 -4.6587 1.00000
35 -4.5662 1.00000
36 -4.3867 1.00000
37 -4.2745 1.00000
38 -4.2341 1.00000
39 -4.0126 1.00000
40 -3.9249 1.00000
41 -3.8632 1.00000
42 -3.7420 1.00000
43 -3.6852 1.00000
44 -3.4351 1.00000
45 -3.3427 1.00000
46 -3.3050 1.00000
47 -3.1740 1.00000
48 -3.0065 1.00000
49 -2.9053 1.00000
50 -2.8348 1.00000
51 -2.7817 1.00000
52 -2.5739 1.00000
53 -2.5499 1.00000
54 -2.3664 1.00000
55 -2.2171 1.00000
56 -2.1505 1.00000
57 -1.9672 1.00000
58 -1.8820 1.00000
59 -1.5836 1.00000
60 -1.5300 1.00000
61 -1.4109 1.00000
62 -1.2008 1.00000
63 -1.1217 1.00001
64 -1.0674 1.00004
65 -0.9931 1.00032
66 -0.8010 1.01413
67 -0.7126 1.03296
68 -0.5476 0.89174
69 -0.2076 -0.03473
70 0.0664 -0.00102
71 0.2500 -0.00001
72 0.7131 -0.00000
73 0.9597 -0.00000
74 1.0319 -0.00000
75 1.1333 -0.00000
76 1.3836 -0.00000
77 1.6104 -0.00000
78 1.6729 -0.00000
79 1.8217 -0.00000
80 1.9509 -0.00000
81 2.0185 -0.00000
82 2.0975 -0.00000
83 2.2073 -0.00000
84 2.3050 -0.00000
85 2.3822 -0.00000
86 2.5389 -0.00000
87 2.5738 -0.00000
88 2.6703 -0.00000
89 2.7514 -0.00000
90 2.8830 -0.00000
91 2.9445 -0.00000
92 3.0169 -0.00000
93 3.0996 -0.00000
94 3.1938 -0.00000
95 3.3417 -0.00000
96 3.4267 -0.00000
97 3.4597 -0.00000
98 3.5247 -0.00000
99 3.6178 -0.00000
100 3.6404 -0.00000
101 3.6856 -0.00000
102 3.8337 -0.00000
103 3.8683 -0.00000
104 3.9095 -0.00000
105 3.9360 -0.00000
106 4.0436 -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
19.099 26.650 -0.002 0.002 0.000 -0.004 0.003 0.000
26.650 37.192 -0.003 0.003 0.000 -0.006 0.005 0.001
-0.002 -0.003 4.279 -0.000 -0.001 7.979 -0.000 -0.001
0.002 0.003 -0.000 4.279 0.000 -0.000 7.978 0.000
0.000 0.000 -0.001 0.000 4.279 -0.001 0.000 7.979
-0.004 -0.006 7.979 -0.000 -0.001 14.888 -0.000 -0.002
0.003 0.005 -0.000 7.978 0.000 -0.000 14.886 0.001
0.000 0.001 -0.001 0.000 7.979 -0.002 0.001 14.888
pseudopotential strength for first ion, spin component: 2
19.098 26.650 -0.002 0.002 0.000 -0.005 0.003 0.000
26.650 37.191 -0.003 0.002 0.000 -0.007 0.004 0.001
-0.002 -0.003 4.279 -0.000 -0.001 7.978 -0.000 -0.001
0.002 0.002 -0.000 4.279 0.000 -0.000 7.978 0.000
0.000 0.000 -0.001 0.000 4.279 -0.001 0.000 7.979
-0.005 -0.007 7.978 -0.000 -0.001 14.887 -0.001 -0.002
0.003 0.004 -0.000 7.978 0.000 -0.001 14.886 0.001
0.000 0.001 -0.001 0.000 7.979 -0.002 0.001 14.887
total augmentation occupancy for first ion, spin component: 1
4.984 -1.811 -1.329 -0.066 -0.006 0.412 0.030 0.003
-1.811 0.893 0.988 0.035 0.004 -0.239 -0.016 -0.002
-1.329 0.988 2.106 0.227 0.127 -0.406 -0.066 -0.026
-0.066 0.035 0.227 2.487 -0.002 -0.067 -0.531 -0.008
-0.006 0.004 0.127 -0.002 2.785 -0.026 -0.008 -0.640
0.412 -0.239 -0.406 -0.067 -0.026 0.089 0.019 0.006
0.030 -0.016 -0.066 -0.531 -0.008 0.019 0.120 0.003
0.003 -0.002 -0.026 -0.008 -0.640 0.006 0.003 0.155
total augmentation occupancy for first ion, spin component: 2
0.004 -0.002 0.001 0.001 -0.000 -0.001 -0.001 0.000
-0.002 0.001 0.004 0.001 -0.001 -0.000 0.000 0.000
0.001 0.004 0.018 0.010 0.002 -0.002 -0.001 -0.000
0.001 0.001 0.010 -0.003 -0.002 -0.001 0.000 0.000
-0.000 -0.001 0.002 -0.002 -0.005 -0.000 0.000 0.000
-0.001 -0.000 -0.002 -0.001 -0.000 0.000 0.000 0.000
-0.001 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
------------------------ 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 11259.60118-13138.15018 10545.55368 44.85872 -65.99532 100.36518
Hartree 11734.90560-11020.11564 11298.53743 5.42899 -21.99704 25.19745
E(xc) -430.34163 -429.98797 -430.30336 -0.20672 -0.04476 0.45326
Local -24649.10918 22526.40904-23496.71626 -55.83280 81.98865 -114.90504
n-local 1259.31199 1212.40010 1231.06744 9.05179 -4.39387 0.74027
augment -194.35956 -190.12836 -191.76345 -0.69559 0.51579 0.56570
Kinetic 997.21727 1016.55770 1026.02065 -9.44854 8.32900 -19.25359
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 2.0579265 1.8169540 7.2283927 -6.8441512 -1.5975537 -6.8367691
in kB 2.0191308 1.7827011 7.0921245 -6.7151266 -1.5674369 -6.7078836
external PRESSURE = 3.6313188 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
-----------------------------------------------------------------------------------------------
-.304E+01 -.254E+03 0.389E+00 0.293E+01 0.254E+03 -.110E+01 0.138E+00 -.471E+00 0.700E+00 0.162E-02 -.434E-01 0.900E-02
0.353E+01 0.276E+03 0.270E+02 -.348E+01 -.276E+03 -.268E+02 -.661E-01 0.726E+00 -.116E+00 -.302E-02 0.281E-02 0.638E-02
0.410E+01 -.156E+03 0.377E+00 -.375E+01 0.157E+03 -.296E+00 -.412E+00 -.398E+00 -.931E-01 -.573E-02 -.355E-01 -.129E-02
-.344E+00 0.197E+03 0.280E+02 0.155E+00 -.197E+03 -.278E+02 0.246E+00 -.405E+00 -.249E+00 0.150E-02 -.633E-02 0.321E-02
-.392E+01 0.133E+03 -.193E+02 0.323E+01 -.131E+03 0.190E+02 0.748E+00 -.210E+01 0.335E+00 -.173E-02 -.917E-02 -.538E-02
0.331E+01 -.420E+02 0.167E+02 -.288E+01 0.407E+02 -.163E+02 -.343E+00 0.129E+01 -.540E+00 -.117E-01 -.358E-01 -.168E-02
0.104E+02 0.116E+03 -.853E+00 -.902E+01 -.117E+03 0.202E+00 -.139E+01 0.114E+01 0.705E+00 -.382E-04 -.959E-02 -.176E-02
-.471E+01 -.524E+02 0.204E+02 0.395E+01 0.526E+02 -.209E+02 0.947E+00 -.166E+00 0.553E+00 0.158E-02 -.277E-01 -.279E-02
-.318E+02 -.268E+03 0.309E+02 0.310E+02 0.270E+03 -.311E+02 0.514E+00 -.101E+01 0.566E-01 0.146E-01 -.932E-01 -.495E-01
-.388E+01 0.250E+03 -.485E+02 0.313E+01 -.251E+03 0.484E+02 0.799E+00 0.897E+00 0.197E+00 -.681E-02 0.712E-02 -.637E-02
0.626E+00 -.206E+03 -.332E+02 -.901E+00 0.205E+03 0.323E+02 0.783E+00 0.144E+01 0.827E+00 0.609E-02 -.667E-01 -.894E-02
0.385E+01 0.299E+03 0.282E+01 -.297E+01 -.301E+03 -.522E+01 -.872E+00 0.277E+01 0.241E+01 -.115E-02 0.124E-01 -.244E-02
0.258E+01 0.143E+03 0.736E+01 -.385E+01 -.142E+03 -.919E+01 0.126E+01 -.126E+01 0.191E+01 -.846E-02 -.106E-01 0.156E-02
-.366E+01 -.113E+03 -.397E+01 0.310E+01 0.112E+03 0.508E+01 0.588E+00 0.394E+00 -.964E+00 -.519E-02 -.431E-01 0.492E-02
0.217E+00 0.102E+03 -.790E+01 0.941E+00 -.101E+03 0.676E+01 -.121E+01 -.674E+00 0.118E+01 0.576E-02 -.146E-01 -.104E-03
-.192E+01 -.104E+03 -.164E+02 0.128E+01 0.103E+03 0.178E+02 0.647E+00 0.102E+01 -.126E+01 0.305E-02 -.460E-01 0.404E-02
-.230E+01 -.265E+03 0.246E+01 0.151E+01 0.267E+03 -.272E+01 0.754E+00 -.224E+01 0.253E+00 -.396E-02 -.465E-01 0.728E-02
0.225E+01 0.282E+03 0.248E+02 -.157E+01 -.283E+03 -.244E+02 -.690E+00 0.742E+00 -.377E+00 0.241E-02 0.330E-02 0.843E-02
0.162E+01 -.136E+03 0.231E+01 -.106E+01 0.136E+03 -.299E+01 -.561E+00 0.164E-01 0.629E+00 0.752E-02 -.332E-01 0.535E-03
-.564E+01 0.178E+03 0.281E+02 0.510E+01 -.179E+03 -.273E+02 0.549E+00 0.119E+01 -.835E+00 -.643E-03 -.559E-02 0.723E-02
-.719E+01 0.121E+03 -.161E+02 0.649E+01 -.119E+03 0.158E+02 0.687E+00 -.191E+01 0.343E+00 0.132E-02 -.139E-01 -.464E-02
-.240E+01 -.443E+02 0.146E+02 0.187E+01 0.441E+02 -.155E+02 0.498E+00 0.243E+00 0.385E+00 0.991E-02 -.359E-01 0.929E-02
0.596E+01 0.116E+03 -.651E+01 -.428E+01 -.115E+03 0.628E+01 -.165E+01 -.441E+00 0.171E+00 0.321E-03 -.141E-01 -.268E-02
-.628E+01 -.117E+03 0.389E+02 0.568E+01 0.116E+03 -.393E+02 0.795E+00 0.726E+00 0.338E+00 -.630E-03 -.424E-01 0.322E-02
0.573E+02 -.175E+03 0.159E+02 -.565E+02 0.172E+03 -.154E+02 -.405E+00 0.249E+01 0.172E+00 0.275E-02 -.682E-01 -.810E-02
-.325E+01 0.245E+03 -.522E+02 0.277E+01 -.246E+03 0.515E+02 0.471E+00 0.104E+01 0.643E+00 0.730E-02 0.556E-02 -.495E-02
-.183E+02 -.205E+03 -.633E+02 0.195E+02 0.203E+03 0.633E+02 -.115E+01 0.113E+01 0.404E+00 -.273E-01 -.167E+00 -.107E-01
0.516E+01 0.297E+03 0.165E+01 -.455E+01 -.299E+03 -.373E+01 -.550E+00 0.183E+01 0.210E+01 0.166E-02 0.165E-01 -.580E-02
-.915E+00 0.132E+03 0.766E+01 0.156E+00 -.132E+03 -.851E+01 0.698E+00 -.891E+00 0.114E+01 0.813E-02 -.109E-01 0.477E-02
0.243E+01 -.127E+03 -.295E+01 -.174E+01 0.126E+03 0.409E+01 -.610E+00 0.917E+00 -.112E+01 0.430E-02 -.451E-01 -.209E-02
0.282E+00 0.998E+02 -.811E+01 0.258E+00 -.993E+02 0.658E+01 -.504E+00 -.450E+00 0.162E+01 -.604E-02 -.536E-02 0.647E-03
0.908E+00 -.929E+02 -.153E+02 -.567E+00 0.938E+02 0.160E+02 -.136E+00 -.846E+00 -.713E+00 -.296E-02 -.487E-01 -.197E-01
-.727E+01 -.701E+02 -.152E+02 0.725E+01 0.698E+02 0.153E+02 0.377E-01 -.559E-01 -.158E-01 0.571E-04 0.129E-01 0.764E-02
-.243E+02 -.896E+02 0.163E+02 0.232E+02 0.876E+02 -.156E+02 -.987E+00 -.106E+01 0.415E+00 -.103E-01 -.634E-02 -.337E-01
0.480E+02 -.105E+03 0.335E+02 -.536E+02 0.110E+03 -.369E+02 0.490E+01 -.387E+01 0.331E+01 -.616E-02 -.114E-01 -.950E-02
-.147E+02 -.366E+03 -.693E+01 0.272E+02 0.366E+03 0.228E+02 -.111E+02 0.330E+01 -.177E+02 -.108E+00 -.107E+00 -.855E-01
-----------------------------------------------------------------------------------------------
0.669E+01 -.416E+01 0.333E+01 0.178E-13 0.114E-12 -.568E-13 -.660E+01 0.507E+01 -.318E+01 -.130E+00 -.104E+01 -.189E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.76530 10.09614 1.20199 0.022175 0.073411 -0.001490
6.72374 4.80172 4.73083 -0.027228 0.108831 0.006353
1.10664 9.16078 2.01345 -0.062258 0.039514 -0.012062
0.98416 5.76100 3.78336 0.059522 -0.087138 -0.070398
6.40538 6.50044 0.35391 0.061791 -0.009427 0.027066
7.15767 8.24556 5.51170 0.075489 -0.051095 -0.121851
0.68972 6.69107 1.67774 -0.014002 -0.050191 0.052905
1.34406 8.16693 4.07603 0.193910 0.027248 0.049006
6.24111 10.84104 5.79462 -0.295742 0.457115 -0.182110
5.98791 4.82665 9.56390 0.043484 -0.106853 0.074611
0.35560 9.89734 6.99049 0.514957 0.399633 -0.172690
0.29306 4.12304 8.37159 0.011103 -0.024469 0.007265
6.87595 6.18308 6.62337 -0.022110 -0.074623 0.088874
6.61889 8.65174 10.21878 0.024009 -0.083476 0.145813
1.21089 6.43421 7.92025 -0.047486 0.022887 0.042098
0.87481 8.58398 8.88575 0.009850 -0.110768 0.145027
2.99793 10.32625 1.22816 -0.038674 0.011521 0.008220
2.89157 4.74463 4.75692 -0.007829 -0.023568 0.008279
4.85161 9.07088 2.12683 0.004721 0.069900 -0.055460
4.77484 5.76640 3.85943 0.016027 0.052553 -0.048849
2.61296 6.62340 0.37213 -0.015214 0.010675 0.044018
3.29577 8.38331 5.47394 -0.019262 -0.002491 -0.490850
4.55040 6.70910 1.74010 0.024558 0.037464 -0.057793
5.24569 9.03608 4.44109 0.199179 0.017522 -0.130063
2.50311 10.44120 6.08924 0.446975 -0.693968 0.712179
2.11832 4.90092 9.63183 0.003219 -0.017186 -0.015421
4.60404 10.36824 7.38310 -0.040565 -0.871206 0.431186
4.05784 4.16310 8.43733 0.065187 0.021980 0.019644
3.07009 6.30716 6.50251 -0.052241 -0.433256 0.291031
2.78593 8.79237 10.26401 0.085433 0.022236 0.021148
4.95460 6.44238 7.92511 0.031120 -0.013465 0.092558
4.69316 8.59488 8.92389 0.203053 0.015793 -0.040812
5.06282 12.95457 7.85988 0.021998 -0.286389 0.082634
4.47328 12.87315 5.69006 -2.071031 -3.132587 1.009149
2.65210 12.51347 5.69999 -0.664763 1.359405 -0.095757
3.36846 11.96608 6.17241 1.260643 3.324467 -1.863457
-----------------------------------------------------------------------------------
total drift: -0.037781 -0.135991 -0.032630
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -172.2236134105 eV
energy without entropy= -172.2356822055 energy(sigma->0) = -172.22763634
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.792 0.827 0.047 1.666
2 0.791 0.823 0.048 1.662
3 0.750 0.868 0.067 1.685
4 0.745 0.883 0.064 1.693
5 0.748 0.898 0.066 1.711
6 0.759 0.884 0.078 1.721
7 0.745 0.881 0.067 1.693
8 0.761 0.863 0.072 1.696
9 0.809 0.787 0.055 1.652
10 0.764 0.842 0.059 1.666
11 0.749 0.877 0.064 1.690
12 0.841 0.731 0.047 1.619
13 0.745 0.873 0.079 1.697
14 0.739 0.916 0.072 1.728
15 0.734 0.907 0.070 1.711
16 0.736 0.901 0.063 1.700
17 0.809 0.794 0.045 1.648
18 0.799 0.815 0.049 1.663
19 0.741 0.880 0.063 1.684
20 0.766 0.836 0.052 1.654
21 0.746 0.889 0.066 1.701
22 0.753 0.899 0.079 1.731
23 0.733 0.912 0.063 1.707
24 0.743 0.883 0.070 1.695
25 0.751 0.868 0.130 1.749
26 0.764 0.845 0.060 1.668
27 0.810 0.761 0.061 1.632
28 0.832 0.746 0.047 1.625
29 0.748 0.874 0.082 1.705
30 0.739 0.895 0.070 1.703
31 0.735 0.904 0.072 1.710
32 0.737 0.923 0.064 1.724
33 0.104 0.000 0.000 0.104
34 0.094 0.001 0.000 0.094
35 0.163 0.004 0.000 0.167
36 1.019 2.037 0.013 3.069
--------------------------------------------------
tot 25.79 29.53 2.11 57.42
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.001 0.002 -0.000 0.002
2 0.002 0.010 -0.000 0.011
3 -0.000 0.002 -0.000 0.002
4 -0.000 -0.005 -0.000 -0.005
5 -0.000 -0.001 -0.000 -0.001
6 -0.001 -0.002 -0.001 -0.004
7 -0.000 -0.001 -0.000 -0.001
8 -0.004 -0.009 -0.000 -0.013
9 0.002 -0.001 -0.001 0.001
10 0.000 0.001 -0.000 0.001
11 -0.001 -0.009 -0.001 -0.010
12 0.000 -0.003 -0.000 -0.003
13 -0.001 0.001 0.000 0.001
14 -0.000 -0.001 -0.000 -0.002
15 -0.000 0.001 0.000 0.001
16 -0.000 -0.001 -0.000 -0.002
17 -0.000 0.002 -0.000 0.002
18 -0.000 -0.002 -0.000 -0.002
19 0.001 -0.004 0.000 -0.003
20 -0.000 -0.003 0.000 -0.003
21 0.000 0.001 -0.000 0.001
22 -0.001 0.004 -0.003 0.000
23 -0.000 0.001 -0.000 0.000
24 0.000 0.008 -0.001 0.007
25 -0.004 -0.017 -0.001 -0.023
26 0.000 0.003 -0.000 0.003
27 -0.016 -0.103 0.000 -0.119
28 0.001 -0.003 -0.000 -0.002
29 -0.001 -0.000 0.000 -0.001
30 -0.000 0.001 -0.000 0.000
31 -0.003 -0.006 -0.000 -0.009
32 -0.002 -0.004 -0.003 -0.009
33 0.103 -0.000 -0.000 0.103
34 -0.001 0.000 0.000 -0.001
35 -0.001 -0.000 -0.000 -0.001
36 -0.002 -0.003 -0.000 -0.006
--------------------------------------------------
tot 0.07 -0.14 -0.01 -0.09
total amount of memory used by VASP MPI-rank0 357748. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3909. 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): 971.370
User time (sec): 942.018
System time (sec): 29.352
Elapsed time (sec): 973.002
Maximum memory used (kb): 956240.
Average memory used (kb): N/A
Minor page faults: 324010
Major page faults: 0
Voluntary context switches: 34289