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 2026.01.04 17:58:04
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
NUPDOWN = 2
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
MAGMOM = 0 0.005 0.008 0.006 1.297 22*0
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.77
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
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 O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 4 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (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 0.381 0.481 0.506- 6 1.49 3 1.64 2 1.64 4 1.65
2 0.390 0.547 0.386- 22 1.44 1 1.64
3 0.394 0.561 0.615- 24 1.44 1 1.64
4 0.472 0.393 0.517- 26 1.41 1 1.65
5 0.704 0.559 0.423-
6 0.287 0.423 0.509- 1 1.49
7 0.311 0.495 0.249- 22 1.10
8 0.245 0.573 0.350- 22 1.10
9 0.280 0.687 0.180- 23 1.10
10 0.405 0.667 0.200- 23 1.10
11 0.338 0.745 0.299- 23 1.10
12 0.332 0.715 0.579- 24 1.11
13 0.254 0.615 0.642- 24 1.11
14 0.302 0.762 0.779- 25 1.10
15 0.425 0.728 0.758- 25 1.10
16 0.347 0.629 0.821- 25 1.10
17 0.469 0.248 0.425- 26 1.12
18 0.497 0.369 0.347- 26 1.11
19 0.651 0.264 0.379- 27 1.10
20 0.638 0.293 0.531- 27 1.10
21 0.668 0.455 0.435-
22 0.315 0.567 0.307- 8 1.10 7 1.10 2 1.44 23 1.52
23 0.336 0.673 0.243- 10 1.10 11 1.10 9 1.10 22 1.52
24 0.328 0.648 0.643- 12 1.11 13 1.11 3 1.44 25 1.52
25 0.352 0.694 0.757- 15 1.10 16 1.10 14 1.10 24 1.52
26 0.509 0.329 0.429- 18 1.11 17 1.12 4 1.41 27 1.49
27 0.613 0.309 0.445- 19 1.10 20 1.10 26 1.49
LATTYP: Found a simple tetragonal cell.
ALAT = 12.0000000000
C/A-ratio = 1.1666666667
Lattice vectors:
A1 = ( 0.0000000000, 12.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 12.0000000000)
A3 = ( 14.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The overall configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2016.0000
direct lattice vectors reciprocal lattice vectors
14.000000000 0.000000000 0.000000000 0.071428571 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
14.000000000 12.000000000 12.000000000 0.071428571 0.083333333 0.083333333
position of ions in fractional coordinates (direct lattice)
0.381263250 0.480858400 0.505905640
0.389836640 0.547149980 0.386461490
0.393816240 0.561259860 0.615061290
0.471619260 0.393095690 0.517270630
0.704463250 0.559472750 0.422942430
0.286604530 0.423327000 0.509293500
0.311162820 0.495115330 0.249477650
0.245158580 0.572594660 0.349720270
0.279820980 0.687418030 0.179965300
0.404941570 0.666926910 0.200133740
0.337972200 0.745257220 0.299067750
0.331821740 0.714833080 0.579395980
0.253774480 0.615306580 0.642342480
0.302390500 0.762129880 0.779061820
0.425124080 0.727752240 0.757928600
0.346728130 0.629090330 0.820960100
0.468792100 0.247577150 0.424507130
0.497161670 0.369420600 0.347213770
0.650865220 0.263900680 0.378724750
0.637524650 0.293130790 0.530800780
0.667806900 0.455160060 0.434678110
0.314902480 0.566833870 0.307051610
0.335705870 0.672953850 0.242854270
0.327574960 0.648346010 0.642934310
0.351993400 0.694449200 0.757063520
0.508606230 0.328653380 0.428738990
0.612584590 0.308530470 0.445125450
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.071428571 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.041666667 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.041666667 0.000000000 0.000000000 0.500000000
Length of vectors
0.071428571 0.041666667 0.041666667
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
0.000000 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.000000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.000000 0.041667 0.000000 1.000000
0.000000 0.000000 0.041667 1.000000
0.000000 0.041667 0.041667 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 51
number of dos NEDOS = 301 number of ions NIONS = 27
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 252000
max r-space proj IRMAX = 1427 max aug-charges IRDMAX= 4378
dimension x,y,z NGX = 70 NGY = 60 NGZ = 60
dimension x,y,z NGXF= 140 NGYF= 120 NGZF= 120
support grid NGXF= 140 NGYF= 120 NGZF= 120
ions per type = 1 4 16 6
NGX,Y,Z is equivalent to a cutoff of 8.31, 8.31, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.62, 16.62 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. 22.83 19.57 19.57*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 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 -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= -0.448E-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 16.00 1.00 12.01
Ionic Valenz
ZVAL = 4.00 6.00 1.00 4.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32 0.77
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 68.0000 total number of electrons
NUPDOWN= 2.0000 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 = 0.49E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 74.67 503.88
Fermi-wavevector in a.u.,A,eV,Ry = 0.528950 0.999570 3.806742 0.279788
Thomas-Fermi vector in A = 1.550819
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 17
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 : 2016.00
direct lattice vectors reciprocal lattice vectors
14.000000000 0.000000000 0.000000000 0.071428571 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
14.000000000 12.000000000 12.000000000 0.071428571 0.083333333 0.083333333
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.00000000 0.04166667 0.00000000 0.250
0.00000000 0.00000000 0.04166667 0.250
0.00000000 0.04166667 0.04166667 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.00000000 0.50000000 0.00000000 0.250
0.00000000 0.00000000 0.50000000 0.250
0.00000000 0.50000000 0.50000000 0.250
position of ions in fractional coordinates (direct lattice)
0.38126325 0.48085840 0.50590564
0.38983664 0.54714998 0.38646149
0.39381624 0.56125986 0.61506129
0.47161926 0.39309569 0.51727063
0.70446325 0.55947275 0.42294243
0.28660453 0.42332700 0.50929350
0.31116282 0.49511533 0.24947765
0.24515858 0.57259466 0.34972027
0.27982098 0.68741803 0.17996530
0.40494157 0.66692691 0.20013374
0.33797220 0.74525722 0.29906775
0.33182174 0.71483308 0.57939598
0.25377448 0.61530658 0.64234248
0.30239050 0.76212988 0.77906182
0.42512408 0.72775224 0.75792860
0.34672813 0.62909033 0.82096010
0.46879210 0.24757715 0.42450713
0.49716167 0.36942060 0.34721377
0.65086522 0.26390068 0.37872475
0.63752465 0.29313079 0.53080078
0.66780690 0.45516006 0.43467811
0.31490248 0.56683387 0.30705161
0.33570587 0.67295385 0.24285427
0.32757496 0.64834601 0.64293431
0.35199340 0.69444920 0.75706352
0.50860623 0.32865338 0.42873899
0.61258459 0.30853047 0.44512545
position of ions in cartesian coordinates (Angst):
5.33768550 5.77030080 6.07086768
5.45771296 6.56579976 4.63753788
5.51342736 6.73511832 7.38073548
6.60266964 4.71714828 6.20724756
9.86248550 6.71367300 5.07530916
4.01246342 5.07992400 6.11152200
4.35627948 5.94138396 2.99373180
3.43222012 6.87113592 4.19664324
3.91749372 8.24901636 2.15958360
5.66918198 8.00312292 2.40160488
4.73161080 8.94308664 3.58881300
4.64550436 8.57799696 6.95275176
3.55284272 7.38367896 7.70810976
4.23346700 9.14555856 9.34874184
5.95173712 8.73302688 9.09514320
4.85419382 7.54908396 9.85152120
6.56308940 2.97092580 5.09408556
6.96026338 4.43304720 4.16656524
9.11211308 3.16680816 4.54469700
8.92534510 3.51756948 6.36960936
9.34929660 5.46192072 5.21613732
4.40863472 6.80200644 3.68461932
4.69988218 8.07544620 2.91425124
4.58604944 7.78015212 7.71521172
4.92790760 8.33339040 9.08476224
7.12048722 3.94384056 5.14486788
8.57618426 3.70236564 5.34150540
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 36605
k-point 2 : 0.0000 0.5000 0.0000 plane waves: 36632
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 36632
k-point 4 : 0.0000 0.5000 0.5000 plane waves: 36600
maximum and minimum number of plane-waves per node : 36632 36600
maximum number of plane-waves: 36632
maximum index in each direction:
IXMAX= 22 IYMAX= 19 IZMAX= 19
IXMIN= -22 IYMIN= -20 IZMIN= -20
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 90 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
WARNING: aliasing errors must be expected set NGZ to 80 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 222763. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 2273. kBytes
fftplans : 24078. kBytes
grid : 86169. kBytes
one-center: 165. kBytes
wavefun : 80078. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 45 NGY = 39 NGZ = 39
(NGX =140 NGY =120 NGZ =120)
gives a total of 68445 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 68.0000000 magnetization 1.3160000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1342
Maximum index for augmentation-charges 1350 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.140
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 996
total energy-change (2. order) : 0.4879007E+03 (-0.1839311E+04)
number of electron 68.0000000 magnetization 1.3160000
augmentation part 68.0000000 magnetization 1.3160000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2860.56542486
-Hartree energ DENC = -5068.45749222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 216.32374734
PAW double counting = 2159.35668055 -2152.50834763
entropy T*S EENTRO = -0.01594963
eigenvalues EBANDS = -450.78284981
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 487.90070233 eV
energy without entropy = 487.91665196 energy(sigma->0) = 487.90601888
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1317
total energy-change (2. order) :-0.4799857E+03 (-0.4547536E+03)
number of electron 68.0000000 magnetization 1.3160000
augmentation part 68.0000000 magnetization 1.3160000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2860.56542486
-Hartree energ DENC = -5068.45749222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 216.32374734
PAW double counting = 2159.35668055 -2152.50834763
entropy T*S EENTRO = -0.00860311
eigenvalues EBANDS = -930.77585056
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7.91504810 eV
energy without entropy = 7.92365121 energy(sigma->0) = 7.91791580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1029
total energy-change (2. order) :-0.1536957E+03 (-0.1527263E+03)
number of electron 68.0000000 magnetization 1.3160000
augmentation part 68.0000000 magnetization 1.3160000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2860.56542486
-Hartree energ DENC = -5068.45749222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 216.32374734
PAW double counting = 2159.35668055 -2152.50834763
entropy T*S EENTRO = -0.02213400
eigenvalues EBANDS = -1084.45797222
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -145.78060445 eV
energy without entropy = -145.75847045 energy(sigma->0) = -145.77322645
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) :-0.1005186E+02 (-0.9987063E+01)
number of electron 68.0000000 magnetization 1.3160000
augmentation part 68.0000000 magnetization 1.3160000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2860.56542486
-Hartree energ DENC = -5068.45749222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 216.32374734
PAW double counting = 2159.35668055 -2152.50834763
entropy T*S EENTRO = -0.03795027
eigenvalues EBANDS = -1094.49401625
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -155.83246475 eV
energy without entropy = -155.79451447 energy(sigma->0) = -155.81981466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1164
total energy-change (2. order) :-0.2560424E+00 (-0.2557436E+00)
number of electron 68.0000008 magnetization 1.4994782
augmentation part 3.6891759 magnetization -0.1806262
Broyden mixing:
rms(total) = 0.21951E+01 rms(broyden)= 0.21930E+01
rms(prec ) = 0.25424E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2860.56542486
-Hartree energ DENC = -5068.45749222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 216.32374734
PAW double counting = 2159.35668055 -2152.50834763
entropy T*S EENTRO = -0.03796906
eigenvalues EBANDS = -1094.75003985
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -156.08850714 eV
energy without entropy = -156.05053808 energy(sigma->0) = -156.07585079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1092
total energy-change (2. order) : 0.1129745E+02 (-0.2682611E+01)
number of electron 67.9999997 magnetization 1.6792948
augmentation part 3.2794823 magnetization -0.0069195
Broyden mixing:
rms(total) = 0.11157E+01 rms(broyden)= 0.11154E+01
rms(prec ) = 0.12401E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1925
1.1925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2860.56542486
-Hartree energ DENC = -5201.14843244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 223.90303875
PAW double counting = 3326.32744461 -3320.94857476
entropy T*S EENTRO = -0.05006852
eigenvalues EBANDS = -956.85937376
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -144.79105239 eV
energy without entropy = -144.74098387 energy(sigma->0) = -144.77436289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1020
total energy-change (2. order) : 0.2020832E+01 (-0.4635574E+00)
number of electron 67.9999986 magnetization 1.7960948
augmentation part 3.1958150 magnetization 0.1008185
Broyden mixing:
rms(total) = 0.61510E+00 rms(broyden)= 0.61124E+00
rms(prec ) = 0.66807E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1604
0.8835 1.4374
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2860.56542486
-Hartree energ DENC = -5266.21956277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 227.81736672
PAW double counting = 4647.23843075 -4642.16334376
entropy T*S EENTRO = -0.01891862
eigenvalues EBANDS = -893.40910665
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.77022059 eV
energy without entropy = -142.75130197 energy(sigma->0) = -142.76391438
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1011
total energy-change (2. order) : 0.1908341E+00 (-0.1014999E+00)
number of electron 67.9999983 magnetization 1.8776122
augmentation part 3.2186645 magnetization 0.1800848
Broyden mixing:
rms(total) = 0.32270E+00 rms(broyden)= 0.31929E+00
rms(prec ) = 0.35933E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2731
1.8730 1.1475 0.7989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2860.56542486
-Hartree energ DENC = -5290.16346294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 229.38520888
PAW double counting = 5255.08263008 -5249.88548697
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -870.99478511
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.57938646 eV
energy without entropy = -142.59098232 energy(sigma->0) = -142.58325174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1014
total energy-change (2. order) :-0.2315498E-01 (-0.1697159E-01)
number of electron 67.9999984 magnetization 1.9362957
augmentation part 3.2009497 magnetization 0.2382387
Broyden mixing:
rms(total) = 0.13094E+00 rms(broyden)= 0.13064E+00
rms(prec ) = 0.16108E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3455
2.1087 1.3755 1.1254 0.7722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2860.56542486
-Hartree energ DENC = -5308.72219962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.21279285
PAW double counting = 5536.43943391 -5531.32892780
entropy T*S EENTRO = 0.01159589
eigenvalues EBANDS = -853.20015040
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.60254143 eV
energy without entropy = -142.61413732 energy(sigma->0) = -142.60640673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1002
total energy-change (2. order) : 0.1752024E-01 (-0.7093439E-02)
number of electron 67.9999984 magnetization 1.9541390
augmentation part 3.1946210 magnetization 0.2578497
Broyden mixing:
rms(total) = 0.54119E-01 rms(broyden)= 0.54041E-01
rms(prec ) = 0.80740E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2807
2.1722 1.7710 0.9012 0.9012 0.6576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2860.56542486
-Hartree energ DENC = -5320.39049288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.68783486
PAW double counting = 5631.22061964 -5626.05287189
entropy T*S EENTRO = 0.01159869
eigenvalues EBANDS = -842.04662335
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.58502120 eV
energy without entropy = -142.59661989 energy(sigma->0) = -142.58888743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 987
total energy-change (2. order) :-0.1104393E-01 (-0.9396557E-03)
number of electron 67.9999984 magnetization 1.9798780
augmentation part 3.1956800 magnetization 0.2831487
Broyden mixing:
rms(total) = 0.32468E-01 rms(broyden)= 0.32411E-01
rms(prec ) = 0.60101E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2527
2.0581 2.0581 1.0061 1.0061 0.7603 0.6274
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2860.56542486
-Hartree energ DENC = -5323.57775855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.73874390
PAW double counting = 5620.60750392 -5615.44740784
entropy T*S EENTRO = 0.01159680
eigenvalues EBANDS = -838.91365708
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.59606512 eV
energy without entropy = -142.60766192 energy(sigma->0) = -142.59993072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) : 0.1978783E-03 (-0.1846310E-02)
number of electron 67.9999984 magnetization 1.9893622
augmentation part 3.1995999 magnetization 0.2925801
Broyden mixing:
rms(total) = 0.31556E-01 rms(broyden)= 0.31245E-01
rms(prec ) = 0.48474E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1926
2.0879 2.0879 1.0578 1.0578 0.7240 0.7240 0.6086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2860.56542486
-Hartree energ DENC = -5329.16494068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.82450615
PAW double counting = 5606.41530815 -5601.23384172
entropy T*S EENTRO = 0.01159664
eigenvalues EBANDS = -833.43340953
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.59586724 eV
energy without entropy = -142.60746389 energy(sigma->0) = -142.59973279
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1038
total energy-change (2. order) :-0.3453229E-02 (-0.8013688E-03)
number of electron 67.9999984 magnetization 1.9909799
augmentation part 3.1973500 magnetization 0.2942017
Broyden mixing:
rms(total) = 0.34684E-01 rms(broyden)= 0.34375E-01
rms(prec ) = 0.46254E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2589
1.3072 2.1568 2.1568 1.1313 1.1313 0.7880 0.7880 0.6112
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2860.56542486
-Hartree energ DENC = -5332.23813996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.87632272
PAW double counting = 5601.64925975 -5596.47095311
entropy T*S EENTRO = 0.01159699
eigenvalues EBANDS = -830.41232059
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.59932047 eV
energy without entropy = -142.61091746 energy(sigma->0) = -142.60318613
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 966
total energy-change (2. order) :-0.2509446E-02 (-0.3929189E-03)
number of electron 67.9999984 magnetization 1.9910271
augmentation part 3.1958275 magnetization 0.2942028
Broyden mixing:
rms(total) = 0.37723E-01 rms(broyden)= 0.37543E-01
rms(prec ) = 0.47457E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4060
3.0968 2.1995 2.1995 1.1091 1.1091 0.8934 0.7138 0.7138 0.6191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2860.56542486
-Hartree energ DENC = -5333.15379304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.88645619
PAW double counting = 5600.39170713 -5595.21319362
entropy T*S EENTRO = 0.01159694
eigenvalues EBANDS = -829.50951726
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.60182992 eV
energy without entropy = -142.61342686 energy(sigma->0) = -142.60569556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) : 0.2686640E-02 (-0.7262958E-04)
number of electron 67.9999984 magnetization 2.0049158
augmentation part 3.1953661 magnetization 0.3080910
Broyden mixing:
rms(total) = 0.36504E-01 rms(broyden)= 0.36502E-01
rms(prec ) = 0.46774E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5128
4.4808 2.2831 2.2831 1.1944 1.1944 0.8188 0.8188 0.7679 0.6048 0.6819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2860.56542486
-Hartree energ DENC = -5333.06523235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.89072009
PAW double counting = 5600.62675594 -5595.44996027
entropy T*S EENTRO = 0.01159690
eigenvalues EBANDS = -829.59793733
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.59914328 eV
energy without entropy = -142.61074018 energy(sigma->0) = -142.60300891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 906
total energy-change (2. order) : 0.2039029E-01 (-0.6697250E-02)
number of electron 67.9999984 magnetization 2.0064968
augmentation part 3.1945230 magnetization 0.3097306
Broyden mixing:
rms(total) = 0.38916E-01 rms(broyden)= 0.37186E-01
rms(prec ) = 0.45868E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7068
6.6433 2.4143 2.4143 1.2391 1.2391 0.9931 0.9931 0.7807 0.7807 0.6089
0.6688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2860.56542486
-Hartree energ DENC = -5335.14037284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.97133412
PAW double counting = 5600.39698764 -5595.22234982
entropy T*S EENTRO = 0.01159659
eigenvalues EBANDS = -827.58086242
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.57875299 eV
energy without entropy = -142.59034957 energy(sigma->0) = -142.58261852
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1083
total energy-change (2. order) :-0.2643316E-03 (-0.2395880E-02)
number of electron 67.9999984 magnetization 2.0063362
augmentation part 3.1938985 magnetization 0.3095356
Broyden mixing:
rms(total) = 0.40050E-01 rms(broyden)= 0.39111E-01
rms(prec ) = 0.47798E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7462
7.9870 2.3905 2.3905 1.2717 1.2717 1.0427 1.0427 0.8284 0.8284 0.6849
0.6076 0.6076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2860.56542486
-Hartree energ DENC = -5335.16620880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.97553645
PAW double counting = 5599.12148975 -5593.94920571
entropy T*S EENTRO = 0.01159664
eigenvalues EBANDS = -827.55713939
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.57901732 eV
energy without entropy = -142.59061395 energy(sigma->0) = -142.58288286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.9264927E-02 (-0.3601030E-02)
number of electron 67.9999984 magnetization 2.0074754
augmentation part 3.1932532 magnetization 0.3106496
Broyden mixing:
rms(total) = 0.41773E-01 rms(broyden)= 0.41279E-01
rms(prec ) = 0.49421E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5641
6.0501 2.4613 2.4613 1.2447 1.2930 1.2930 0.9136 0.9136 0.8761 0.8761
0.7017 0.6362 0.6125
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2860.56542486
-Hartree energ DENC = -5335.50244702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.97416613
PAW double counting = 5599.20124508 -5594.02931984
entropy T*S EENTRO = 0.01159672
eigenvalues EBANDS = -827.22843705
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.58828224 eV
energy without entropy = -142.59987896 energy(sigma->0) = -142.59214782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) : 0.3415433E-02 (-0.4278499E-02)
number of electron 67.9999984 magnetization 2.0014095
augmentation part 3.1925999 magnetization 0.3045677
Broyden mixing:
rms(total) = 0.44771E-01 rms(broyden)= 0.43603E-01
rms(prec ) = 0.51311E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4553
6.1539 2.4613 2.4613 1.1546 1.2933 1.2933 0.9139 0.9139 0.8755 0.8755
0.7021 0.6368 0.6124 0.0264
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2860.56542486
-Hartree energ DENC = -5335.82242560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.99051548
PAW double counting = 5599.15437895 -5593.98325382
entropy T*S EENTRO = 0.01159674
eigenvalues EBANDS = -826.92059231
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.58486681 eV
energy without entropy = -142.59646355 energy(sigma->0) = -142.58873239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 906
total energy-change (2. order) : 0.1214641E+00 (-0.1167094E+00)
number of electron 67.9999986 magnetization 2.0022395
augmentation part 3.1913007 magnetization 0.3066197
Broyden mixing:
rms(total) = 0.15314E+00 rms(broyden)= 0.14470E+00
rms(prec ) = 0.15017E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7846
10.1768 2.2483 2.2483 1.8389 1.8389 1.3742 1.3742 0.9739 0.9739 0.6964
0.6964 0.7076 0.6103 0.6740 0.3366
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2860.56542486
-Hartree energ DENC = -5336.64311989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.10718013
PAW double counting = 5595.27273383 -5590.10211909
entropy T*S EENTRO = 0.01169221
eigenvalues EBANDS = -826.09468365
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.46340272 eV
energy without entropy = -142.47509493 energy(sigma->0) = -142.46730012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.8224913E-01 (-0.1064899E+00)
number of electron 67.9999984 magnetization 2.0028444
augmentation part 3.1919064 magnetization 0.3065308
Broyden mixing:
rms(total) = 0.68106E-01 rms(broyden)= 0.52967E-01
rms(prec ) = 0.56659E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4737
3.5052 2.6669 2.6669 2.1406 2.1406 1.2862 1.7056 1.4545 0.9564 0.9564
0.8766 0.6749 0.6749 0.6098 0.6321 0.6321
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2860.56542486
-Hartree energ DENC = -5338.43811157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.97163212
PAW double counting = 5597.06149630 -5591.87425618
entropy T*S EENTRO = 0.01161247
eigenvalues EBANDS = -824.26293872
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.54565185 eV
energy without entropy = -142.55726432 energy(sigma->0) = -142.54952268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 918
total energy-change (2. order) :-0.2964156E-01 (-0.6683521E-01)
number of electron 67.9999985 magnetization 2.0023115
augmentation part 3.1940624 magnetization 0.3063267
Broyden mixing:
rms(total) = 0.39012E-01 rms(broyden)= 0.22416E-01
rms(prec ) = 0.23737E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4512
3.2111 3.2111 2.1218 2.1218 2.1955 1.9052 1.9052 1.3006 0.8075 0.8075
0.8830 0.8507 0.8507 0.6788 0.6390 0.6027 0.5786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2860.56542486
-Hartree energ DENC = -5341.42854510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.99906944
PAW double counting = 5589.02833528 -5583.83147741
entropy T*S EENTRO = 0.01159659
eigenvalues EBANDS = -821.33918594
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.57529342 eV
energy without entropy = -142.58689000 energy(sigma->0) = -142.57915894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1011
total energy-change (2. order) :-0.4842153E-01 (-0.1539210E-02)
number of electron 67.9999984 magnetization 2.0004341
augmentation part 3.1940072 magnetization 0.3037936
Broyden mixing:
rms(total) = 0.88601E-02 rms(broyden)= 0.80429E-02
rms(prec ) = 0.90462E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4915
4.0416 4.0416 1.5914 1.5914 2.2109 2.2109 2.2150 1.2846 0.9230 0.9230
0.9124 0.9124 0.7704 0.7704 0.6718 0.6181 0.6181 0.5403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2860.56542486
-Hartree energ DENC = -5342.24621867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.96824072
PAW double counting = 5590.20727841 -5585.01416717
entropy T*S EENTRO = 0.01159835
eigenvalues EBANDS = -820.53536032
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.62371494 eV
energy without entropy = -142.63531330 energy(sigma->0) = -142.62758106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 948
total energy-change (2. order) : 0.1440551E-01 (-0.9252515E-02)
number of electron 67.9999985 magnetization 2.0002528
augmentation part 3.1935913 magnetization 0.3038539
Broyden mixing:
rms(total) = 0.54802E-01 rms(broyden)= 0.52342E-01
rms(prec ) = 0.54029E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5267
5.8615 3.6388 1.6685 1.6685 2.2751 1.7923 1.7923 1.5325 0.9708 0.9708
1.0419 1.0419 0.8305 0.8305 0.7024 0.6363 0.6363 0.6077 0.5087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2860.56542486
-Hartree energ DENC = -5342.59736725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.00690989
PAW double counting = 5589.38373401 -5584.19454534
entropy T*S EENTRO = 0.01159779
eigenvalues EBANDS = -820.20455226
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.60930943 eV
energy without entropy = -142.62090722 energy(sigma->0) = -142.61317536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1020
total energy-change (2. order) :-0.1621254E-01 (-0.1815953E-02)
number of electron 67.9999985 magnetization 1.9997678
augmentation part 3.1935759 magnetization 0.3030128
Broyden mixing:
rms(total) = 0.20742E-01 rms(broyden)= 0.20491E-01
rms(prec ) = 0.21215E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4906
6.3603 3.6805 1.6663 1.6663 2.2722 1.6616 1.6616 1.4696 1.0179 1.0179
1.0723 1.0723 0.8807 0.8807 0.7019 0.6208 0.6208 0.6046 0.4955 0.3878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2860.56542486
-Hartree energ DENC = -5342.63546465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.98012587
PAW double counting = 5590.09380713 -5584.90399787
entropy T*S EENTRO = 0.01159677
eigenvalues EBANDS = -820.15650295
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.62552196 eV
energy without entropy = -142.63711874 energy(sigma->0) = -142.62938756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 978
total energy-change (2. order) :-0.2068205E-02 (-0.1055968E-03)
number of electron 67.9999985 magnetization 1.9989306
augmentation part 3.1937784 magnetization 0.3021886
Broyden mixing:
rms(total) = 0.11827E-01 rms(broyden)= 0.11707E-01
rms(prec ) = 0.12245E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5692
8.1495 3.8710 1.6585 1.6585 2.3093 1.5662 1.5662 1.4832 1.2668 1.2668
1.0470 1.0470 0.6814 0.6814 0.8159 0.8159 0.7520 0.6182 0.6182 0.6046
0.4765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2860.56542486
-Hartree energ DENC = -5342.66759146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.97284533
PAW double counting = 5590.43601918 -5585.24593374
entropy T*S EENTRO = 0.01159700
eigenvalues EBANDS = -820.11944022
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.62759017 eV
energy without entropy = -142.63918717 energy(sigma->0) = -142.63145583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 951
total energy-change (2. order) :-0.1347726E-02 (-0.8223002E-04)
number of electron 67.9999985 magnetization 1.9990417
augmentation part 3.1936839 magnetization 0.3022594
Broyden mixing:
rms(total) = 0.82484E-02 rms(broyden)= 0.81304E-02
rms(prec ) = 0.85846E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6626
9.4960 4.1871 1.6506 1.6506 2.3246 1.5813 1.5813 1.7872 1.7872 1.4110
0.9593 0.9593 0.9733 0.9733 0.8675 0.6882 0.6882 0.7151 0.6492 0.6108
0.5438 0.4922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2860.56542486
-Hartree energ DENC = -5342.69671319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.96547064
PAW double counting = 5591.54502170 -5586.35526073
entropy T*S EENTRO = 0.01159781
eigenvalues EBANDS = -820.08396787
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.62893790 eV
energy without entropy = -142.64053570 energy(sigma->0) = -142.63280383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 951
total energy-change (2. order) :-0.1295608E-02 (-0.7325050E-04)
number of electron 67.9999985 magnetization 1.9991807
augmentation part 3.1936968 magnetization 0.3024323
Broyden mixing:
rms(total) = 0.68377E-02 rms(broyden)= 0.67391E-02
rms(prec ) = 0.70570E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7379
10.5311 4.8491 1.6533 1.6533 1.8341 1.8341 2.2592 2.0548 2.0548 1.3053
1.0027 1.0027 0.9498 0.9498 0.9287 0.6829 0.6829 0.7632 0.6735 0.6093
0.6055 0.6055 0.4860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2860.56542486
-Hartree energ DENC = -5342.68396744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.96470388
PAW double counting = 5591.91414837 -5586.72424433
entropy T*S EENTRO = 0.01159785
eigenvalues EBANDS = -820.09738556
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.63023350 eV
energy without entropy = -142.64183135 energy(sigma->0) = -142.63409945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1032921E-03 (-0.8216648E-04)
number of electron 67.9999985 magnetization 1.9993346
augmentation part 3.1938092 magnetization 0.3026056
Broyden mixing:
rms(total) = 0.85362E-02 rms(broyden)= 0.83594E-02
rms(prec ) = 0.86524E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8033
11.9834 5.4575 1.6528 1.6528 2.3228 2.3228 1.8810 1.8810 1.9384 1.2608
1.0497 1.0497 0.9430 0.9430 0.8158 0.8158 0.7337 0.7337 0.7995 0.7377
0.6479 0.6080 0.5611 0.4861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2860.56542486
-Hartree energ DENC = -5342.64365489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.96202463
PAW double counting = 5592.16297596 -5586.97243098
entropy T*S EENTRO = 0.01159824
eigenvalues EBANDS = -820.13576349
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.63033680 eV
energy without entropy = -142.64193503 energy(sigma->0) = -142.63420288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 957
total energy-change (2. order) :-0.1638715E-03 (-0.9460073E-04)
number of electron 67.9999985 magnetization 1.9993645
augmentation part 3.1937734 magnetization 0.3026444
Broyden mixing:
rms(total) = 0.72177E-02 rms(broyden)= 0.68956E-02
rms(prec ) = 0.71266E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8386
13.4973 5.7258 1.6529 1.6529 2.3953 2.3953 1.9047 1.9047 1.8811 1.2952
1.0804 1.0804 0.9790 0.9790 0.8654 0.8654 0.8555 0.7026 0.7026 0.7235
0.6406 0.6081 0.5451 0.5451 0.4869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2860.56542486
-Hartree energ DENC = -5342.64713864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.96318512
PAW double counting = 5592.11716553 -5586.92686157
entropy T*S EENTRO = 0.01159806
eigenvalues EBANDS = -820.13336289
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.63050067 eV
energy without entropy = -142.64209873 energy(sigma->0) = -142.63436669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1011
total energy-change (2. order) :-0.3264566E-03 (-0.6638329E-05)
number of electron 67.9999985 magnetization 1.9993598
augmentation part 3.1937654 magnetization 0.3026366
Broyden mixing:
rms(total) = 0.69346E-02 rms(broyden)= 0.68847E-02
rms(prec ) = 0.71171E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7708
13.5428 5.7243 1.6529 1.6529 2.3915 2.3915 1.9075 1.9075 1.8790 1.2991
1.0803 1.0803 0.9767 0.9767 0.8626 0.8626 0.8539 0.7033 0.7033 0.7246
0.6404 0.6083 0.4877 0.5347 0.5347 0.0612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2860.56542486
-Hartree energ DENC = -5342.64830494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.96312296
PAW double counting = 5592.08910325 -5586.89883198
entropy T*S EENTRO = 0.01159804
eigenvalues EBANDS = -820.13242820
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.63082712 eV
energy without entropy = -142.64242517 energy(sigma->0) = -142.63469314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 786
total energy-change (2. order) : 0.2764230E-04 (-0.3348820E-06)
number of electron 67.9999985 magnetization 1.9993314
augmentation part 3.1937623 magnetization 0.3026056
Broyden mixing:
rms(total) = 0.70286E-02 rms(broyden)= 0.70263E-02
rms(prec ) = 0.72603E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7283
12.2814 5.6618 1.6525 1.6525 2.3850 2.3850 1.4242 1.8482 1.8482 1.9281
1.2710 1.0954 1.0954 1.0102 1.0102 0.8835 0.8835 0.8428 0.6945 0.6945
0.7193 0.6366 0.6094 0.5495 0.4857 0.5575 0.5575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2860.56542486
-Hartree energ DENC = -5342.64856741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.96307122
PAW double counting = 5592.09121641 -5586.90096621
entropy T*S EENTRO = 0.01159807
eigenvalues EBANDS = -820.13206530
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.63079948 eV
energy without entropy = -142.64239755 energy(sigma->0) = -142.63466550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 873
total energy-change (2. order) : 0.3805028E-03 (-0.2691229E-04)
number of electron 67.9999985 magnetization 1.9993387
augmentation part 3.1937651 magnetization 0.3026001
Broyden mixing:
rms(total) = 0.78916E-02 rms(broyden)= 0.78379E-02
rms(prec ) = 0.80980E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7152
10.7711 5.4705 4.0200 1.6524 1.6524 2.3935 2.3935 1.8086 1.8086 1.8891
1.2583 1.1089 1.1089 1.0125 1.0125 0.8870 0.8870 0.8554 0.7298 0.6929
0.6929 0.5644 0.5644 0.6361 0.6104 0.4880 0.5275 0.5275
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2860.56542486
-Hartree energ DENC = -5342.65159611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.96302889
PAW double counting = 5592.18908150 -5586.99879392
entropy T*S EENTRO = 0.01159816
eigenvalues EBANDS = -820.12865122
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.63041898 eV
energy without entropy = -142.64201714 energy(sigma->0) = -142.63428503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.2463740E-03 (-0.1493408E-05)
number of electron 67.9999985 magnetization 1.9993734
augmentation part 3.1937664 magnetization 0.3026399
Broyden mixing:
rms(total) = 0.79715E-02 rms(broyden)= 0.79711E-02
rms(prec ) = 0.82368E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6564
10.8777 5.5124 3.4382 1.6524 1.6524 2.4090 2.4090 1.8119 1.8119 1.8775
1.2850 1.1196 1.1196 0.2802 0.9999 0.9999 0.8847 0.8847 0.8495 0.6214
0.6214 0.7233 0.6969 0.6969 0.6385 0.6102 0.4860 0.5331 0.5331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2860.56542486
-Hartree energ DENC = -5342.65005393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.96270727
PAW double counting = 5592.18190012 -5586.99159707
entropy T*S EENTRO = 0.01159819
eigenvalues EBANDS = -820.13013368
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.63066535 eV
energy without entropy = -142.64226355 energy(sigma->0) = -142.63453142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 810
total energy-change (2. order) :-0.6775825E-04 (-0.1608697E-05)
number of electron 67.9999985 magnetization 1.9996544
augmentation part 3.1937681 magnetization 0.3029271
Broyden mixing:
rms(total) = 0.78274E-02 rms(broyden)= 0.78245E-02
rms(prec ) = 0.80835E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6871
11.7292 5.6276 2.2716 2.2716 1.6526 1.6526 2.3676 2.3676 1.8270 1.8270
1.8385 1.3396 1.1918 1.1918 0.9716 0.9716 0.8266 0.8266 0.8783 0.7590
0.7590 0.7090 0.7090 0.7189 0.6396 0.6107 0.4837 0.5365 0.5288 0.5288
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2860.56542486
-Hartree energ DENC = -5342.64853361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.96269843
PAW double counting = 5592.16827845 -5586.97798938
entropy T*S EENTRO = 0.01159818
eigenvalues EBANDS = -820.13169892
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.63073311 eV
energy without entropy = -142.64233129 energy(sigma->0) = -142.63459917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 954
total energy-change (2. order) : 0.7859846E-03 (-0.2868245E-03)
number of electron 67.9999985 magnetization 1.9998899
augmentation part 3.1938000 magnetization 0.3031666
Broyden mixing:
rms(total) = 0.10277E-01 rms(broyden)= 0.97979E-02
rms(prec ) = 0.10105E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8487
16.2207 6.2781 1.6526 1.6526 2.6766 2.6766 2.3229 1.8230 1.8230 1.6547
1.6547 1.7539 1.1251 1.1251 1.0644 1.0644 0.8889 0.8889 0.8754 0.8754
0.9273 0.8072 0.6845 0.6845 0.6522 0.6522 0.6461 0.6112 0.4837 0.5328
0.5328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2860.56542486
-Hartree energ DENC = -5342.61505686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.96132483
PAW double counting = 5591.90534877 -5586.71502700
entropy T*S EENTRO = 0.01159855
eigenvalues EBANDS = -820.16304914
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.62994713 eV
energy without entropy = -142.64154568 energy(sigma->0) = -142.63381331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 930
total energy-change (2. order) :-0.2342525E-04 (-0.2612283E-03)
number of electron 67.9999985 magnetization 1.9999188
augmentation part 3.1938154 magnetization 0.3032133
Broyden mixing:
rms(total) = 0.86811E-02 rms(broyden)= 0.78976E-02
rms(prec ) = 0.81229E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9527
19.6861 6.7663 3.1089 3.1089 1.6526 1.6526 2.4215 1.8021 1.8021 1.5363
1.5363 1.2467 1.2467 1.1018 1.1018 0.9967 0.9967 0.9270 0.9270 1.0006
0.9596 0.6981 0.6981 0.7606 0.7606 0.6474 0.6474 0.6146 0.5613 0.4836
0.5186 0.5186
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2860.56542486
-Hartree energ DENC = -5342.60400307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.96250709
PAW double counting = 5591.74665593 -5586.55644615
entropy T*S EENTRO = 0.01159825
eigenvalues EBANDS = -820.17519634
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.62997055 eV
energy without entropy = -142.64156880 energy(sigma->0) = -142.63383664
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 1011
total energy-change (2. order) :-0.8466969E-03 (-0.6046707E-04)
number of electron 67.9999986 magnetization 1.9999277
augmentation part 3.1938105 magnetization 0.3032389
Broyden mixing:
rms(total) = 0.72928E-02 rms(broyden)= 0.69616E-02
rms(prec ) = 0.71558E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0637
23.5686 6.9916 3.3927 3.3927 1.6526 1.6526 2.4698 1.8050 1.8050 1.6590
1.6590 1.1031 1.1031 1.1825 1.1825 1.0667 1.0667 1.0793 0.8910 0.8910
0.8551 0.7463 0.7463 0.7355 0.7355 0.7229 0.6357 0.6145 0.5608 0.5608
0.4845 0.5445 0.5445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2860.56542486
-Hartree energ DENC = -5342.59980025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.96274218
PAW double counting = 5591.76064641 -5586.57046213
entropy T*S EENTRO = 0.01159811
eigenvalues EBANDS = -820.18045531
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.63081725 eV
energy without entropy = -142.64241536 energy(sigma->0) = -142.63468329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 876
total energy-change (2. order) :-0.1513993E-04 (-0.1267759E-03)
number of electron 67.9999986 magnetization 1.9999245
augmentation part 3.1938287 magnetization 0.3032422
Broyden mixing:
rms(total) = 0.57851E-02 rms(broyden)= 0.51732E-02
rms(prec ) = 0.53054E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0443
24.6200 7.0501 3.4644 3.4644 1.6526 1.6526 2.4617 1.8165 1.8165 1.6504
1.6504 1.1055 1.1055 1.1827 1.1827 1.0726 1.0726 1.0738 0.8851 0.8851
0.8510 0.7449 0.7449 0.7536 0.7164 0.7164 0.5573 0.5573 0.6376 0.6136
0.4847 0.5425 0.5425 0.1790
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2860.56542486
-Hartree energ DENC = -5342.59057705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.96383409
PAW double counting = 5591.81389975 -5586.62377818
entropy T*S EENTRO = 0.01159785
eigenvalues EBANDS = -820.19072259
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.63083239 eV
energy without entropy = -142.64243024 energy(sigma->0) = -142.63469834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 930
total energy-change (2. order) :-0.3993698E-03 (-0.2310836E-04)
number of electron 67.9999986 magnetization 1.9999470
augmentation part 3.1938235 magnetization 0.3032623
Broyden mixing:
rms(total) = 0.56225E-02 rms(broyden)= 0.54545E-02
rms(prec ) = 0.55915E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9400
22.2126 6.9758 3.3594 3.3594 1.6526 1.6526 2.4681 1.8383 1.8383 1.6172
1.6172 0.7450 1.1372 1.1372 1.2057 1.2057 1.0535 1.0535 1.0804 0.9014
0.9014 0.9001 0.7373 0.7373 0.7396 0.7039 0.7039 0.6411 0.6135 0.5597
0.5597 0.5164 0.5164 0.4882 0.4695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2860.56542486
-Hartree energ DENC = -5342.58734272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.96353764
PAW double counting = 5591.82883783 -5586.63873655
entropy T*S EENTRO = 0.01159787
eigenvalues EBANDS = -820.19403956
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.63123176 eV
energy without entropy = -142.64282962 energy(sigma->0) = -142.63509771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 891
total energy-change (2. order) : 0.2489591E-03 (-0.3802372E-04)
number of electron 67.9999986 magnetization 1.9999095
augmentation part 3.1938352 magnetization 0.3032147
Broyden mixing:
rms(total) = 0.57551E-02 rms(broyden)= 0.56913E-02
rms(prec ) = 0.58304E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0258
25.4450 7.0751 3.5718 3.5718 1.6526 1.6526 2.4488 1.7626 1.7626 1.7091
1.7091 1.0899 1.0899 1.2775 1.2775 0.9111 0.9111 1.1300 1.0517 1.0517
0.9300 0.9300 0.9061 0.7152 0.7152 0.7548 0.6738 0.6738 0.6555 0.5451
0.5451 0.6123 0.4842 0.5491 0.5427 0.5427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2860.56542486
-Hartree energ DENC = -5342.59576148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.96390940
PAW double counting = 5591.83008573 -5586.63996573
entropy T*S EENTRO = 0.01159786
eigenvalues EBANDS = -820.18576233
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.63098280 eV
energy without entropy = -142.64258066 energy(sigma->0) = -142.63484875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 855
total energy-change (2. order) :-0.5325511E-04 (-0.1526755E-03)
number of electron 67.9999986 magnetization 1.9998597
augmentation part 3.1938097 magnetization 0.3031718
Broyden mixing:
rms(total) = 0.55216E-02 rms(broyden)= 0.50837E-02
rms(prec ) = 0.52150E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2984
34.5269 7.3419 4.0756 4.0756 1.6526 1.6526 2.4387 1.8147 1.8147 1.3499
1.3499 1.6827 1.6827 1.5464 1.5464 1.2032 0.9292 0.9292 0.9784 0.9784
0.9750 0.9750 0.8982 0.7188 0.7188 0.7274 0.7209 0.7209 0.5486 0.5486
0.6397 0.6124 0.5510 0.5510 0.4843 0.5408 0.5408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2860.56542486
-Hartree energ DENC = -5342.58256575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.96382972
PAW double counting = 5591.84838856 -5586.65833752
entropy T*S EENTRO = 0.01159784
eigenvalues EBANDS = -820.19886263
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.63103605 eV
energy without entropy = -142.64263389 energy(sigma->0) = -142.63490200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 945
total energy-change (2. order) : 0.2440412E-02 (-0.9899616E-03)
number of electron 67.9999986 magnetization 1.9998215
augmentation part 3.1938073 magnetization 0.3031354
Broyden mixing:
rms(total) = 0.70646E-02 rms(broyden)= 0.29844E-02
rms(prec ) = 0.30455E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.5741
45.1980 7.7980 4.8867 4.1069 1.6526 1.6526 2.2735 2.2735 1.8474 1.8474
1.3224 1.3224 1.5712 1.5712 1.3582 1.2557 0.9519 0.9519 0.9777 0.9777
0.9595 0.9595 0.9736 0.7142 0.7142 0.7336 0.7336 0.5541 0.5541 0.7127
0.6288 0.6193 0.5761 0.5761 0.5267 0.5267 0.4846 0.4735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2860.56542486
-Hartree energ DENC = -5342.55247368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.96640692
PAW double counting = 5591.86711423 -5586.67713775
entropy T*S EENTRO = 0.01159760
eigenvalues EBANDS = -820.22901670
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.62859564 eV
energy without entropy = -142.64019324 energy(sigma->0) = -142.63246151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 1074
total energy-change (2. order) :-0.1083786E-02 (-0.4423241E-03)
number of electron 67.9999987 magnetization 1.9997935
augmentation part 3.1937944 magnetization 0.3031116
Broyden mixing:
rms(total) = 0.60746E-02 rms(broyden)= 0.29424E-02
rms(prec ) = 0.29848E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.7499
53.5609 8.0095 5.3167 3.9989 1.6526 1.6526 2.3041 2.3041 1.8463 1.8463
1.3109 1.3109 1.5982 1.5982 1.3049 1.3049 0.9646 0.9646 0.9688 0.9688
0.9547 0.9547 0.9827 0.5496 0.5496 0.7091 0.7091 0.7524 0.7524 0.6761
0.6328 0.6166 0.4846 0.5426 0.5426 0.5433 0.5433 0.4815 0.4815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2860.56542486
-Hartree energ DENC = -5342.53368641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.96618358
PAW double counting = 5591.87032296 -5586.68029731
entropy T*S EENTRO = 0.01159753
eigenvalues EBANDS = -820.24871352
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.62967943 eV
energy without entropy = -142.64127696 energy(sigma->0) = -142.63354527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 963
total energy-change (2. order) :-0.1415505E-02 (-0.1338967E-03)
number of electron 67.9999987 magnetization 1.9997865
augmentation part 3.1937908 magnetization 0.3031249
Broyden mixing:
rms(total) = 0.45158E-02 rms(broyden)= 0.30160E-02
rms(prec ) = 0.30665E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.7470
55.9936 8.0582 5.3841 3.9755 1.6526 1.6526 2.3035 2.3035 1.8488 1.8488
1.3089 1.3089 1.6067 1.6067 1.2997 1.2997 0.9616 0.9616 0.9678 0.9678
0.9562 0.9562 0.9865 0.7087 0.7087 0.7505 0.7505 0.5434 0.5434 0.6769
0.6331 0.6168 0.5451 0.5451 0.5398 0.5398 0.4846 0.2716 0.4056 0.4056
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2860.56542486
-Hartree energ DENC = -5342.52062649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.96540624
PAW double counting = 5591.88074265 -5586.69068983
entropy T*S EENTRO = 0.01159752
eigenvalues EBANDS = -820.26243876
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.63109493 eV
energy without entropy = -142.64269245 energy(sigma->0) = -142.63496077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 906
total energy-change (2. order) :-0.7295652E-03 (-0.1872355E-04)
number of electron 67.9999987 magnetization 1.9997901
augmentation part 3.1938066 magnetization 0.3031313
Broyden mixing:
rms(total) = 0.36431E-02 rms(broyden)= 0.33389E-02
rms(prec ) = 0.33996E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.6540
54.6041 8.0337 5.3565 3.9810 1.6526 1.6526 2.3012 2.3012 1.8465 1.8465
1.3087 1.3087 1.6079 1.6079 1.3060 1.3060 0.9601 0.9601 0.9686 0.9686
0.1800 0.9546 0.9546 0.9829 0.7079 0.7079 0.7496 0.7496 0.5430 0.5430
0.6765 0.6332 0.6167 0.5439 0.5439 0.5408 0.5408 0.4847 0.4340 0.4340
0.4146
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2860.56542486
-Hartree energ DENC = -5342.51570948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.96482644
PAW double counting = 5591.88225181 -5586.69218910
entropy T*S EENTRO = 0.01159754
eigenvalues EBANDS = -820.26751544
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.63182450 eV
energy without entropy = -142.64342204 energy(sigma->0) = -142.63569034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 828
total energy-change (2. order) : 0.3270030E-04 (-0.5578448E-05)
number of electron 67.9999987 magnetization 1.9998299
augmentation part 3.1938136 magnetization 0.3031617
Broyden mixing:
rms(total) = 0.36491E-02 rms(broyden)= 0.36475E-02
rms(prec ) = 0.37152E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.4839
47.4930 8.1441 5.5048 4.4296 1.6526 1.6526 2.3551 2.3551 1.8354 1.8354
1.6550 1.6550 1.3337 1.3337 1.3341 1.3341 1.0117 1.0117 0.6947 0.6947
0.9488 0.9488 0.9718 0.9718 0.9227 0.7799 0.7799 0.7015 0.7015 0.5190
0.5190 0.5675 0.5675 0.6561 0.6178 0.6178 0.5948 0.5948 0.5435 0.5435
0.4847 0.4567
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2860.56542486
-Hartree energ DENC = -5342.51810078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.96477991
PAW double counting = 5591.88159793 -5586.69152852
entropy T*S EENTRO = 0.01159756
eigenvalues EBANDS = -820.26505163
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.63179180 eV
energy without entropy = -142.64338936 energy(sigma->0) = -142.63565765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 843
total energy-change (2. order) :-0.4452599E-04 (-0.1969335E-04)
number of electron 67.9999987 magnetization 1.9998526
augmentation part 3.1938204 magnetization 0.3031785
Broyden mixing:
rms(total) = 0.54614E-02 rms(broyden)= 0.54051E-02
rms(prec ) = 0.55383E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.7431
59.2760 8.5351 5.7343 4.4975 1.6526 1.6526 2.4095 2.4095 1.8054 1.8054
1.7664 1.7664 1.3059 1.3059 1.5895 1.2499 1.0893 1.0893 0.7583 0.7583
0.9025 0.9025 0.9583 0.9583 0.8824 0.7952 0.7952 0.7036 0.7036 0.6898
0.6898 0.5095 0.5095 0.6538 0.6162 0.6162 0.6013 0.6013 0.5039 0.5039
0.4924 0.4787 0.4274
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2860.56542486
-Hartree energ DENC = -5342.50945927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.96327032
PAW double counting = 5591.84390143 -5586.65376780
entropy T*S EENTRO = 0.01159786
eigenvalues EBANDS = -820.27229260
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.63183632 eV
energy without entropy = -142.64343419 energy(sigma->0) = -142.63570228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 951
total energy-change (2. order) : 0.3064055E-02 (-0.1117053E-02)
number of electron 67.9999987 magnetization 1.9998494
augmentation part 3.1938059 magnetization 0.3031974
Broyden mixing:
rms(total) = 0.71412E-02 rms(broyden)= 0.25069E-02
rms(prec ) = 0.25634E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.9405
68.8096 8.8206 6.2030 4.6266 1.6526 1.6526 2.3574 2.3574 2.1674 2.1674
1.7917 1.7917 1.2906 1.2906 1.3171 1.1026 1.1026 1.2226 0.6849 0.6849
0.8470 0.8470 0.9314 0.9314 0.9410 0.9410 0.8406 0.7950 0.7950 0.6978
0.6978 0.4846 0.4846 0.6659 0.6243 0.6243 0.6093 0.5756 0.5310 0.5310
0.4844 0.4891 0.4891 0.4306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2860.56542486
-Hartree energ DENC = -5342.47417981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.96669875
PAW double counting = 5591.79795385 -5586.60787997
entropy T*S EENTRO = 0.01159754
eigenvalues EBANDS = -820.30787636
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.62877227 eV
energy without entropy = -142.64036981 energy(sigma->0) = -142.63263812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 1050
total energy-change (2. order) :-0.4927063E-04 (-0.7788403E-03)
number of electron 67.9999988 magnetization 1.9998521
augmentation part 3.1938081 magnetization 0.3031987
Broyden mixing:
rms(total) = 0.72634E-02 rms(broyden)= 0.23642E-02
rms(prec ) = 0.24037E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.9180
58.4235 9.0560 7.0392 4.9036 2.8398 2.8398 2.6963 2.6963 2.3263 1.3928
1.3928 1.5276 1.5276 0.5854 0.5854 1.0507 1.0507 0.7516 0.7516 0.9522
0.9522 0.9158 0.9158 0.5198 0.5198 0.4415 0.4415 0.3144 0.7149 0.7149
0.7622 0.4076 0.7120 0.4692 0.5354 0.5354 0.6314 0.6314 0.6111 0.5844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2860.56542486
-Hartree energ DENC = -5342.44776343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.96711139
PAW double counting = 5591.77447824 -5586.58446829
entropy T*S EENTRO = 0.01159749
eigenvalues EBANDS = -820.33469067
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.62882154 eV
energy without entropy = -142.64041903 energy(sigma->0) = -142.63268737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.2680461E-02 (-0.1070266E-03)
number of electron 67.9999988 magnetization 1.9998696
augmentation part 3.1938017 magnetization 0.3032440
Broyden mixing:
rms(total) = 0.39502E-02 rms(broyden)= 0.20905E-02
rms(prec ) = 0.21070E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.8023
56.7182 9.0311 7.0209 4.8854 2.6744 2.6744 2.6868 2.6868 2.3081 0.5594
0.5594 1.3654 1.3654 1.5497 1.5497 1.0662 1.0662 0.7764 0.7764 0.9248
0.9248 0.9436 0.9436 0.5205 0.5205 0.4418 0.4418 0.3515 0.3515 0.3469
0.7819 0.7026 0.7026 0.7009 0.4690 0.5252 0.5252 0.6331 0.6331 0.6062
0.5837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2860.56542486
-Hartree energ DENC = -5342.44062417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.96599803
PAW double counting = 5591.74734942 -5586.55742764
entropy T*S EENTRO = 0.01159741
eigenvalues EBANDS = -820.34330879
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.63150200 eV
energy without entropy = -142.64309941 energy(sigma->0) = -142.63536780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 921
total energy-change (2. order) :-0.7748728E-03 (-0.1443605E-04)
number of electron 67.9999988 magnetization 1.9998765
augmentation part 3.1938072 magnetization 0.3032458
Broyden mixing:
rms(total) = 0.28908E-02 rms(broyden)= 0.25704E-02
rms(prec ) = 0.25976E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.8612
60.7121 9.0299 7.1951 4.9285 2.6985 2.6985 2.7487 2.7487 2.3097 1.4300
1.4300 1.5705 1.5705 0.5707 0.5707 1.0177 1.0177 0.8179 0.8179 0.5441
0.5441 0.9370 0.9370 0.9639 0.9639 0.4368 0.4368 0.4925 0.4925 0.3299
0.3631 0.7038 0.7038 0.7467 0.6977 0.4664 0.5261 0.5261 0.6439 0.6439
0.6085 0.5777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2860.56542486
-Hartree energ DENC = -5342.43519604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.96498627
PAW double counting = 5591.71575476 -5586.52585343
entropy T*S EENTRO = 0.01159749
eigenvalues EBANDS = -820.34847966
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.63227687 eV
energy without entropy = -142.64387436 energy(sigma->0) = -142.63614270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 957
total energy-change (2. order) : 0.4603206E-04 (-0.4263324E-04)
number of electron 67.9999988 magnetization 1.9998834
augmentation part 3.1938055 magnetization 0.3032602
Broyden mixing:
rms(total) = 0.28384E-02 rms(broyden)= 0.23614E-02
rms(prec ) = 0.23803E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.5114
46.0596 9.0467 7.3001 4.9195 2.7272 2.7272 2.4138 2.6847 2.6847 2.2891
1.4023 1.4023 1.5394 1.5394 0.4966 0.4966 0.9952 0.9952 0.8585 0.8585
0.6165 0.6165 0.9613 0.9613 0.9648 0.9648 0.4395 0.4395 0.3336 0.3825
0.5190 0.5190 0.7009 0.7009 0.7224 0.7224 0.4699 0.5266 0.5266 0.6498
0.6209 0.6125 0.5816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2860.56542486
-Hartree energ DENC = -5342.42619455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.96512020
PAW double counting = 5591.70556274 -5586.51572553
entropy T*S EENTRO = 0.01159747
eigenvalues EBANDS = -820.35750491
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.63223084 eV
energy without entropy = -142.64382831 energy(sigma->0) = -142.63609667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) : 0.7939158E-03 (-0.1729176E-03)
number of electron 67.9999988 magnetization 1.9998834
augmentation part 3.1938127 magnetization 0.3032385
Broyden mixing:
rms(total) = 0.38590E-02 rms(broyden)= 0.31252E-02
rms(prec ) = 0.31547E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.3683
40.2170 9.0254 7.2931 4.4636 4.8881 2.6347 2.6347 2.6528 2.6528 2.3112
1.4395 1.4395 1.5283 1.5283 0.6182 0.6182 0.9812 0.9812 0.8941 0.8941
0.4819 0.4819 0.1463 0.9675 0.9675 0.9685 0.9685 0.4744 0.4744 0.3031
0.5298 0.5298 0.6968 0.6968 0.7224 0.7224 0.3999 0.4743 0.5166 0.5166
0.6489 0.6138 0.6138 0.5934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2860.56542486
-Hartree energ DENC = -5342.44419564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.96555969
PAW double counting = 5591.70885230 -5586.51893497
entropy T*S EENTRO = 0.01159750
eigenvalues EBANDS = -820.33922955
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.63143693 eV
energy without entropy = -142.64303443 energy(sigma->0) = -142.63530276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) :-0.8047719E-03 (-0.7883824E-05)
number of electron 67.9999988 magnetization 1.9999007
augmentation part 3.1938145 magnetization 0.3032584
Broyden mixing:
rms(total) = 0.28910E-02 rms(broyden)= 0.28670E-02
rms(prec ) = 0.28984E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.7766
43.7487 21.0221 4.3803 4.3803 3.8420 3.8420 2.2268 2.2268 2.2352 1.3753
1.3753 1.6140 1.6140 0.5141 0.8126 0.8126 0.0547 1.0375 1.0375 0.9398
0.9398 0.6231 0.6231 0.8502 0.8502 0.3643 0.3643 0.7964 0.3091 0.5505
0.5505 0.6892 0.6892 0.6702 0.4327 0.5148 0.5148 0.5730 0.5730 0.4924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2860.56542486
-Hartree energ DENC = -5342.44325200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.96498529
PAW double counting = 5591.70905689 -5586.51914194
entropy T*S EENTRO = 0.01159751
eigenvalues EBANDS = -820.34040119
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.63224170 eV
energy without entropy = -142.64383921 energy(sigma->0) = -142.63610754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 843
total energy-change (2. order) : 0.2284652E-02 (-0.4298654E-03)
number of electron 67.9999988 magnetization 1.9999196
augmentation part 3.1937991 magnetization 0.3032516
Broyden mixing:
rms(total) = 0.53097E-02 rms(broyden)= 0.32777E-02
rms(prec ) = 0.33099E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.7651
45.8117 20.4267 4.4117 4.4117 3.9183 3.9183 2.2939 2.2939 2.1309 1.4205
1.4205 1.6287 1.6287 0.5372 0.7809 0.7809 0.0808 1.0064 1.0064 0.9538
0.9538 0.6296 0.6296 0.8652 0.8652 0.3568 0.3568 0.5985 0.5985 0.3656
0.3656 0.7109 0.7109 0.4220 0.5478 0.5478 0.6855 0.6575 0.5755 0.5755
0.4906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2860.56542486
-Hartree energ DENC = -5342.47445686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.96762284
PAW double counting = 5591.71931861 -5586.52934195
entropy T*S EENTRO = 0.01159736
eigenvalues EBANDS = -820.30961079
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.62995705 eV
energy without entropy = -142.64155441 energy(sigma->0) = -142.63382283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 972
total energy-change (2. order) : 0.1313098E-03 (-0.2846324E-03)
number of electron 67.9999987 magnetization 1.9999504
augmentation part 3.1937927 magnetization 0.3032604
Broyden mixing:
rms(total) = 0.51349E-02 rms(broyden)= 0.30335E-02
rms(prec ) = 0.30772E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 3.0642
60.2978 19.8654 4.1623 4.1623 4.3356 4.3356 2.2976 2.2976 1.3763 1.3763
2.0589 1.6537 1.6537 0.3669 1.1146 1.1146 0.0776 0.6165 0.6165 1.0036
1.0036 0.9015 0.9015 0.6766 0.6766 0.8737 0.8737 0.3649 0.3649 0.3136
0.5580 0.5580 0.7005 0.7005 0.7081 0.4136 0.5092 0.5092 0.6574 0.4901
0.5781 0.5781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2860.56542486
-Hartree energ DENC = -5342.49616890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.96762530
PAW double counting = 5591.71996241 -5586.52993749
entropy T*S EENTRO = 0.01159739
eigenvalues EBANDS = -820.28781820
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.62982574 eV
energy without entropy = -142.64142312 energy(sigma->0) = -142.63369153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 945
total energy-change (2. order) :-0.3417278E-03 (-0.1732443E-03)
number of electron 67.9999987 magnetization 1.9999625
augmentation part 3.1937873 magnetization 0.3032657
Broyden mixing:
rms(total) = 0.46013E-02 rms(broyden)= 0.30055E-02
rms(prec ) = 0.30414E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.9521
58.0112 19.6274 4.3571 4.3571 4.0977 4.0977 2.3500 2.3500 2.0745 1.3629
1.3629 1.6757 1.6757 0.4980 1.1692 1.1692 0.0787 1.0133 1.0133 0.6187
0.6187 0.8811 0.8811 0.7001 0.7001 0.8704 0.8704 0.3528 0.3528 0.5615
0.5615 0.7208 0.7208 0.3910 0.3910 0.6629 0.6629 0.4177 0.5089 0.5089
0.5795 0.5795 0.4867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2860.56542486
-Hartree energ DENC = -5342.51440694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.96741260
PAW double counting = 5591.71670145 -5586.52668922
entropy T*S EENTRO = 0.01159739
eigenvalues EBANDS = -820.26969649
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.63016746 eV
energy without entropy = -142.64176485 energy(sigma->0) = -142.63403326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 1002
total energy-change (2. order) :-0.7761606E-03 (-0.5924775E-04)
number of electron 67.9999987 magnetization 1.9999738
augmentation part 3.1937921 magnetization 0.3032735
Broyden mixing:
rms(total) = 0.37503E-02 rms(broyden)= 0.30293E-02
rms(prec ) = 0.30675E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.5116
40.6156 19.7372 4.5480 4.5480 3.8413 3.8413 1.1707 2.4067 2.4067 1.3880
1.3880 2.0681 1.6693 1.6693 1.2041 1.2041 0.0879 1.0170 1.0170 0.6181
0.6181 0.8712 0.8712 0.6660 0.6660 0.8698 0.8698 0.2985 0.2985 0.3858
0.3858 0.5421 0.5421 0.7151 0.7151 0.3324 0.6664 0.6664 0.5092 0.5092
0.4273 0.5764 0.5764 0.4834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2860.56542486
-Hartree energ DENC = -5342.52407667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.96716046
PAW double counting = 5591.72759882 -5586.53760417
entropy T*S EENTRO = 0.01159735
eigenvalues EBANDS = -820.26053315
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.63094362 eV
energy without entropy = -142.64254097 energy(sigma->0) = -142.63480941
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 915
total energy-change (2. order) : 0.5359764E-03 (-0.1469236E-03)
number of electron 67.9999987 magnetization 1.9999687
augmentation part 3.1937757 magnetization 0.3032543
Broyden mixing:
rms(total) = 0.43945E-02 rms(broyden)= 0.33340E-02
rms(prec ) = 0.33755E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9082
19.7635 8.2460 7.2060 7.2060 2.8087 2.1646 2.1646 2.3784 2.3066 1.6582
1.6582 1.4125 1.4125 0.4562 0.4562 0.0948 0.4197 0.4197 0.7520 0.7520
0.9154 0.9154 0.8966 0.8966 0.9359 0.3654 0.3654 0.7673 0.7673 0.4331
0.4331 0.5785 0.5785 0.6681 0.4040 0.5936 0.5936 0.4929 0.4929 0.4976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2860.56542486
-Hartree energ DENC = -5342.53796839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.96766691
PAW double counting = 5591.72499211 -5586.53502516
entropy T*S EENTRO = 0.01159733
eigenvalues EBANDS = -820.24658420
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.63040765 eV
energy without entropy = -142.64200498 energy(sigma->0) = -142.63427343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 61) ---------------------------------------
eigenvalue-minimisations : 954
total energy-change (2. order) : 0.3101947E-03 (-0.1697731E-03)
number of electron 67.9999987 magnetization 1.9999755
augmentation part 3.1937807 magnetization 0.3032568
Broyden mixing:
rms(total) = 0.48948E-02 rms(broyden)= 0.37605E-02
rms(prec ) = 0.38195E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2177
38.1005 9.7702 4.0188 4.0188 2.6061 2.6061 2.6745 2.3166 2.3166 0.6506
0.6506 1.4443 1.4443 1.4061 1.4061 0.4892 0.4892 0.0250 0.7436 0.7436
0.9268 0.9268 0.8459 0.8459 0.9197 0.3868 0.3868 0.7690 0.7690 0.3246
0.5781 0.5781 0.4371 0.4371 0.6845 0.5147 0.5147 0.5959 0.5594 0.5594
0.4457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2860.56542486
-Hartree energ DENC = -5342.55346301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.96837654
PAW double counting = 5591.74655149 -5586.55666235
entropy T*S EENTRO = 0.01159727
eigenvalues EBANDS = -820.23141114
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.63009745 eV
energy without entropy = -142.64169472 energy(sigma->0) = -142.63396321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 62) ---------------------------------------
eigenvalue-minimisations : 948
total energy-change (2. order) :-0.7112986E-03 (-0.5031346E-04)
number of electron 67.9999987 magnetization 1.9999755
augmentation part 3.1937798 magnetization 0.3032565
Broyden mixing:
rms(total) = 0.41900E-02 rms(broyden)= 0.36837E-02
rms(prec ) = 0.37366E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5960
11.0825 6.4333 6.4333 4.2562 4.2562 2.6532 2.6532 2.6394 2.3496 2.3496
1.5552 1.5552 0.4311 1.3688 1.3688 0.5019 0.5019 0.0405 0.7101 0.7101
0.9272 0.9272 0.8468 0.8468 0.9102 0.3945 0.3945 0.2527 0.2527 0.7811
0.7811 0.5771 0.5771 0.4372 0.4372 0.4376 0.5124 0.5124 0.6650 0.5576
0.5576 0.5945
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2860.56542486
-Hartree energ DENC = -5342.56041117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.96778977
PAW double counting = 5591.74720144 -5586.55732926
entropy T*S EENTRO = 0.01159728
eigenvalues EBANDS = -820.22457055
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.63080875 eV
energy without entropy = -142.64240603 energy(sigma->0) = -142.63467451
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 63) ---------------------------------------
eigenvalue-minimisations : 822
total energy-change (2. order) :-0.7752185E-03 (-0.3405005E-05)
number of electron 67.9999987 magnetization 1.9999754
augmentation part 3.1937795 magnetization 0.3032593
Broyden mixing:
rms(total) = 0.36821E-02 rms(broyden)= 0.36589E-02
rms(prec ) = 0.37118E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5825
13.4939 4.8188 4.8188 5.1064 5.1064 2.7130 2.7130 2.6383 2.3231 2.3231
1.5747 1.5747 0.3802 1.3583 1.3583 0.5278 0.5278 0.0388 0.9508 0.9508
0.0056 0.7009 0.7009 0.7974 0.7974 0.9012 0.8296 0.8296 0.3984 0.3984
0.2547 0.2547 0.5897 0.5897 0.4392 0.4392 0.4352 0.4772 0.5427 0.5427
0.6111 0.6111 0.6030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2860.56542486
-Hartree energ DENC = -5342.56047193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.96726195
PAW double counting = 5591.74721686 -5586.55734473
entropy T*S EENTRO = 0.01159729
eigenvalues EBANDS = -820.22475714
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.63158397 eV
energy without entropy = -142.64318126 energy(sigma->0) = -142.63544973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 64) ---------------------------------------
eigenvalue-minimisations : 822
total energy-change (2. order) :-0.9899393E-04 (-0.2015902E-06)
number of electron 67.9999987 magnetization 1.9999753
augmentation part 3.1937765 magnetization 0.3032613
Broyden mixing:
rms(total) = 0.36079E-02 rms(broyden)= 0.36076E-02
rms(prec ) = 0.36599E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5378
13.2782 4.7711 4.7711 5.0375 5.0375 2.7176 2.7176 2.6332 2.3155 2.3155
1.5725 1.5725 0.4082 1.3573 1.3573 0.5386 0.5386 0.9608 0.9608 0.0393
0.7029 0.7029 0.0004 0.0162 0.7956 0.7956 0.8923 0.8376 0.8376 0.3976
0.3976 0.2575 0.2575 0.5897 0.5897 0.4385 0.4385 0.4245 0.4885 0.5448
0.5448 0.6081 0.6081 0.5985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2860.56542486
-Hartree energ DENC = -5342.56010082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.96714963
PAW double counting = 5591.74663577 -5586.55676431
entropy T*S EENTRO = 0.01159729
eigenvalues EBANDS = -820.22511427
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.63168296 eV
energy without entropy = -142.64328026 energy(sigma->0) = -142.63554873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 65) ---------------------------------------
eigenvalue-minimisations : 552
total energy-change (2. order) :-0.1220308E-04 (-0.1009821E-07)
number of electron 67.9999987 magnetization 1.9999712
augmentation part 3.1937761 magnetization 0.3032577
Broyden mixing:
rms(total) = 0.36064E-02 rms(broyden)= 0.36064E-02
rms(prec ) = 0.36587E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8773
19.8575 19.8575 2.3659 2.3659 2.6406 2.6406 2.8312 2.8312 1.6486 1.6486
0.4099 1.1272 1.1272 0.4990 0.4990 1.0632 1.0632 0.7315 0.7315 0.0443
0.0208 0.0381 0.0381 0.7348 0.7348 0.3433 0.3433 0.7203 0.7203 0.2660
0.2660 0.5884 0.5884 0.5067 0.5067 0.4386 0.4656 0.6015 0.6015 0.5871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2860.56542486
-Hartree energ DENC = -5342.56003987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.96713744
PAW double counting = 5591.74659981 -5586.55672824
entropy T*S EENTRO = 0.01159729
eigenvalues EBANDS = -820.22517534
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.63169517 eV
energy without entropy = -142.64329246 energy(sigma->0) = -142.63556093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 66) ---------------------------------------
eigenvalue-minimisations : 870
total energy-change (2. order) : 0.1462429E-03 (-0.5770582E-05)
number of electron 67.9999986 magnetization 1.9999783
augmentation part 3.1937787 magnetization 0.3032648
Broyden mixing:
rms(total) = 0.40303E-02 rms(broyden)= 0.40047E-02
rms(prec ) = 0.40741E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8798
20.4808 20.4808 2.5216 2.5216 2.9242 2.9242 2.5722 2.5722 1.6635 1.6635
0.4306 1.1063 1.1063 0.5633 0.5633 1.0240 1.0240 0.6945 0.6945 0.7600
0.7600 0.0938 0.0938 0.0209 0.1976 0.1976 0.1144 0.1144 0.4314 0.4314
0.6950 0.6950 0.3760 0.6847 0.6118 0.6118 0.4396 0.5133 0.5133 0.5928
0.5928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2860.56542486
-Hartree energ DENC = -5342.56587733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.96754943
PAW double counting = 5591.74339370 -5586.55350845
entropy T*S EENTRO = 0.01159725
eigenvalues EBANDS = -820.21961726
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.63154892 eV
energy without entropy = -142.64314618 energy(sigma->0) = -142.63541468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 67) ---------------------------------------
eigenvalue-minimisations : 741
total energy-change (2. order) :-0.3421108E-04 (-0.7181530E-06)
number of electron 67.9999986 magnetization 1.9999789
augmentation part 3.1937702 magnetization 0.3032647
Broyden mixing:
rms(total) = 0.44137E-02 rms(broyden)= 0.44083E-02
rms(prec ) = 0.44928E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9355
21.4104 21.4104 3.4854 3.4854 2.9972 2.9972 2.3606 2.3606 1.7532 0.4727
0.7137 0.7137 1.2665 1.2665 1.1082 1.1082 0.1156 0.1156 0.0209 0.7739
0.7739 0.0621 0.1191 0.2326 0.2326 0.4599 0.4599 0.7208 0.7208 0.5488
0.5488 0.3425 0.7418 0.7418 0.4319 0.4742 0.5716 0.5716 0.7111 0.6212
0.6212 0.6489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2860.56542486
-Hartree energ DENC = -5342.56297210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.96780670
PAW double counting = 5591.75486530 -5586.56503610
entropy T*S EENTRO = 0.01159721
eigenvalues EBANDS = -820.22275788
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.63158314 eV
energy without entropy = -142.64318035 energy(sigma->0) = -142.63544887
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 68) ---------------------------------------
eigenvalue-minimisations : 813
total energy-change (2. order) :-0.2075409E-04 (-0.2631634E-06)
number of electron 67.9999986 magnetization 1.9999790
augmentation part 3.1937689 magnetization 0.3032642
Broyden mixing:
rms(total) = 0.43801E-02 rms(broyden)= 0.43778E-02
rms(prec ) = 0.44589E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0156
28.5209 18.8517 3.3029 3.3029 3.0219 3.0219 2.5729 2.5729 1.7394 0.7068
0.7068 0.3578 1.2722 1.2722 1.1298 1.1298 0.7756 0.7756 0.4674 0.4674
0.0210 0.1689 0.1689 0.0619 0.2125 0.2125 0.8796 0.1807 0.7163 0.7163
0.7437 0.7437 0.5488 0.5488 0.3832 0.4365 0.5692 0.5692 0.5222 0.5222
0.6130 0.6130 0.5481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2860.56542486
-Hartree energ DENC = -5342.56037370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.96771785
PAW double counting = 5591.76085908 -5586.57104653
entropy T*S EENTRO = 0.01159722
eigenvalues EBANDS = -820.22527154
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.63160389 eV
energy without entropy = -142.64320111 energy(sigma->0) = -142.63546963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 69) ---------------------------------------
eigenvalue-minimisations : 894
total energy-change (2. order) : 0.1513341E-03 (-0.8245567E-05)
number of electron 67.9999986 magnetization 1.9999790
augmentation part 3.1937688 magnetization 0.3032602
Broyden mixing:
rms(total) = 0.46861E-02 rms(broyden)= 0.46499E-02
rms(prec ) = 0.47384E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1776
42.0956 12.1578 3.5256 3.5256 3.3826 3.3826 2.5492 2.5492 1.6705 0.8849
0.8849 0.5675 1.3525 1.3525 1.1421 1.1421 0.1933 0.8058 0.8058 0.8702
0.7330 0.7330 0.5078 0.5078 0.0392 0.0219 0.0716 0.2197 0.2197 0.1362
0.7091 0.7091 0.6144 0.6144 0.4715 0.4715 0.6501 0.6074 0.6074 0.5512
0.5512 0.3529 0.4189 0.4558
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2860.56542486
-Hartree energ DENC = -5342.56159739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.96795264
PAW double counting = 5591.76638682 -5586.57659130
entropy T*S EENTRO = 0.01159720
eigenvalues EBANDS = -820.22411426
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.63145256 eV
energy without entropy = -142.64304976 energy(sigma->0) = -142.63531829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 70) ---------------------------------------
eigenvalue-minimisations : 759
total energy-change (2. order) :-0.1139188E-03 (-0.3630858E-06)
number of electron 67.9999986 magnetization 1.9999769
augmentation part 3.1937667 magnetization 0.3032598
Broyden mixing:
rms(total) = 0.46195E-02 rms(broyden)= 0.46174E-02
rms(prec ) = 0.47062E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6681
21.7591 7.9069 5.1738 4.2190 1.7156 1.7156 2.1368 2.1368 2.1599 2.1599
1.1003 1.1003 1.1909 0.1993 0.9353 0.9353 0.3572 0.3572 0.0164 0.0164
0.0461 0.0954 0.0954 0.7945 0.4720 0.4720 0.7035 0.7035 0.1628 0.5809
0.5809 0.6436 0.6436 0.5880 0.5880 0.3435 0.5579 0.3993 0.5054 0.4576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2860.56542486
-Hartree energ DENC = -5342.56162945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.96785113
PAW double counting = 5591.76646448 -5586.57666882
entropy T*S EENTRO = 0.01159720
eigenvalues EBANDS = -820.22409476
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.63156647 eV
energy without entropy = -142.64316368 energy(sigma->0) = -142.63543221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 71) ---------------------------------------
eigenvalue-minimisations : 741
total energy-change (2. order) :-0.1591077E-04 (-0.1380642E-06)
number of electron 67.9999986 magnetization 1.9999753
augmentation part 3.1937638 magnetization 0.3032582
Broyden mixing:
rms(total) = 0.50011E-02 rms(broyden)= 0.50011E-02
rms(prec ) = 0.51071E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6660
21.8684 8.3839 5.2753 4.4576 2.1985 2.1985 2.2610 2.0486 1.5669 1.5669
1.1056 1.1056 1.2780 0.2202 0.9856 0.9856 0.6270 0.6270 0.0684 0.0199
0.0491 0.1038 0.1038 0.8134 0.6975 0.6975 0.3861 0.3861 0.1740 0.2532
0.4966 0.4966 0.5847 0.5847 0.6329 0.6329 0.5374 0.5374 0.3774 0.4623
0.4496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2860.56542486
-Hartree energ DENC = -5342.56247118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.96809960
PAW double counting = 5591.77035542 -5586.58056743
entropy T*S EENTRO = 0.01159717
eigenvalues EBANDS = -820.22350971
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.63158239 eV
energy without entropy = -142.64317956 energy(sigma->0) = -142.63544811
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 72) ---------------------------------------
eigenvalue-minimisations : 729
total energy-change (2. order) : 0.1051632E-04 (-0.4227790E-07)
number of electron 67.9999986 magnetization 1.9999729
augmentation part 3.1937645 magnetization 0.3032573
Broyden mixing:
rms(total) = 0.49615E-02 rms(broyden)= 0.49614E-02
rms(prec ) = 0.50646E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6115
20.9964 10.9524 3.9717 2.6679 2.3119 2.3119 2.1256 2.1256 1.0077 1.4260
1.4260 0.8464 0.8464 1.2877 1.0558 1.0558 0.1953 0.7540 0.7540 0.1140
0.1140 0.0432 0.0432 0.7828 0.6794 0.6794 0.1218 0.3863 0.3863 0.1887
0.6630 0.6630 0.5897 0.5897 0.2797 0.2797 0.5228 0.5228 0.5367 0.5367
0.3782 0.4618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2860.56542486
-Hartree energ DENC = -5342.56232035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.96807355
PAW double counting = 5591.77129743 -5586.58150530
entropy T*S EENTRO = 0.01159718
eigenvalues EBANDS = -820.22362812
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.63157187 eV
energy without entropy = -142.64316905 energy(sigma->0) = -142.63543759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 73) ---------------------------------------
eigenvalue-minimisations : 771
total energy-change (2. order) :-0.3592389E-04 (-0.3695198E-06)
number of electron 67.9999986 magnetization 1.9999741
augmentation part 3.1937682 magnetization 0.3032629
Broyden mixing:
rms(total) = 0.46724E-02 rms(broyden)= 0.46712E-02
rms(prec ) = 0.47630E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6745
24.8506 7.0912 7.0912 2.3858 2.4000 2.4000 2.0043 2.0043 1.8508 1.8508
0.8337 0.8337 1.3035 0.8296 0.8296 0.9887 0.9887 0.5552 0.5552 0.1458
0.1458 0.7393 0.7393 0.0269 0.0647 0.1283 0.1283 0.7562 0.5947 0.5947
0.1899 0.3847 0.3847 0.6517 0.6517 0.3107 0.5953 0.5953 0.6069 0.5290
0.5290 0.4698 0.3942
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2860.56542486
-Hartree energ DENC = -5342.56086663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.96784480
PAW double counting = 5591.76594156 -5586.57614161
entropy T*S EENTRO = 0.01159720
eigenvalues EBANDS = -820.22489685
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.63160779 eV
energy without entropy = -142.64320499 energy(sigma->0) = -142.63547353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 74) ---------------------------------------
eigenvalue-minimisations : 870
total energy-change (2. order) :-0.3709242E-04 (-0.1520564E-05)
number of electron 67.9999986 magnetization 1.9999758
augmentation part 3.1937683 magnetization 0.3032680
Broyden mixing:
rms(total) = 0.43533E-02 rms(broyden)= 0.43465E-02
rms(prec ) = 0.44208E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7397
24.2121 11.7248 4.7463 2.6570 2.6638 2.6638 1.3516 1.3516 1.9717 1.9717
2.0078 2.0078 1.3259 1.0942 1.0942 0.2731 0.7903 0.7903 0.0990 0.8468
0.8468 0.5828 0.5828 0.0198 0.0523 0.1198 0.1198 0.1242 0.3677 0.3677
0.7669 0.5882 0.5882 0.2603 0.6528 0.6528 0.6150 0.6150 0.5570 0.5570
0.5163 0.5163 0.4155 0.4155
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2860.56542486
-Hartree energ DENC = -5342.55909500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.96755132
PAW double counting = 5591.75576646 -5586.56595709
entropy T*S EENTRO = 0.01159724
eigenvalues EBANDS = -820.22642156
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.63164489 eV
energy without entropy = -142.64324212 energy(sigma->0) = -142.63551063
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 75) ---------------------------------------
eigenvalue-minimisations : 795
total energy-change (2. order) : 0.7726819E-04 (-0.6987991E-06)
number of electron 67.9999986 magnetization 1.9999740
augmentation part 3.1937723 magnetization 0.3032678
Broyden mixing:
rms(total) = 0.43173E-02 rms(broyden)= 0.43161E-02
rms(prec ) = 0.43831E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.7378
38.4298 38.4298 3.7183 2.4978 2.4978 1.7698 1.7698 1.8408 1.1814 1.1814
1.5669 1.5669 0.2152 0.8257 0.8257 0.6364 0.6364 0.7262 0.7262 0.0503
0.0355 0.0355 0.0794 0.0794 0.3336 0.3336 0.1927 0.7350 0.6749 0.6749
0.6227 0.6227 0.3170 0.6264 0.5547 0.5547 0.4500 0.4930 0.4930 0.5119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2860.56542486
-Hartree energ DENC = -5342.55944935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.96750403
PAW double counting = 5591.75423069 -5586.56440935
entropy T*S EENTRO = 0.01159726
eigenvalues EBANDS = -820.22595463
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.63156762 eV
energy without entropy = -142.64316487 energy(sigma->0) = -142.63543337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 76) ---------------------------------------
eigenvalue-minimisations : 729
total energy-change (2. order) :-0.1738522E-04 (-0.2244919E-06)
number of electron 67.9999986 magnetization 1.9999761
augmentation part 3.1937781 magnetization 0.3032743
Broyden mixing:
rms(total) = 0.40959E-02 rms(broyden)= 0.40958E-02
rms(prec ) = 0.41481E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.6525
37.5264 37.5264 3.6947 2.5199 2.5199 1.8416 1.8416 1.8747 1.1874 1.1874
1.5580 1.5580 0.2272 0.8260 0.8260 0.8359 0.8359 0.6417 0.6417 0.0480
0.0283 0.0283 0.7751 0.6532 0.6532 0.0838 0.0838 0.3370 0.3370 0.2294
0.2294 0.6694 0.6694 0.6427 0.5248 0.5248 0.5491 0.5491 0.5219 0.4862
0.4599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2860.56542486
-Hartree energ DENC = -5342.55866620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.96720973
PAW double counting = 5591.76210909 -5586.57225626
entropy T*S EENTRO = 0.01159730
eigenvalues EBANDS = -820.22649240
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.63158500 eV
energy without entropy = -142.64318230 energy(sigma->0) = -142.63545077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 77) ---------------------------------------
eigenvalue-minimisations : 903
total energy-change (2. order) : 0.1107847E-03 (-0.3389349E-05)
number of electron 67.9999986 magnetization 1.9999740
augmentation part 3.1937793 magnetization 0.3032685
Broyden mixing:
rms(total) = 0.42983E-02 rms(broyden)= 0.42846E-02
rms(prec ) = 0.43412E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.7091
40.1538 40.1538 3.3577 2.6144 2.6144 1.1254 1.8752 1.6555 1.6555 1.2623
1.2623 1.0633 1.0633 0.1169 0.7632 0.7632 0.8574 0.8574 0.0621 0.0621
0.0129 0.5986 0.5986 0.0730 0.1153 0.8099 0.2522 0.2522 0.3847 0.3847
0.6688 0.6688 0.6789 0.6789 0.6283 0.5091 0.5091 0.5740 0.5740 0.5279
0.4867 0.4550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2860.56542486
-Hartree energ DENC = -5342.56123304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.96740929
PAW double counting = 5591.76463170 -5586.57477534
entropy T*S EENTRO = 0.01159729
eigenvalues EBANDS = -820.22401785
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.63147422 eV
energy without entropy = -142.64307150 energy(sigma->0) = -142.63533998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 78) ---------------------------------------
eigenvalue-minimisations : 843
total energy-change (2. order) :-0.1585443E-03 (-0.4535089E-05)
number of electron 67.9999986 magnetization 1.9999777
augmentation part 3.1937726 magnetization 0.3032723
Broyden mixing:
rms(total) = 0.41235E-02 rms(broyden)= 0.41106E-02
rms(prec ) = 0.41657E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.6074
38.8849 38.8849 3.3579 1.6935 2.6091 2.6091 1.8758 1.6915 1.6915 1.3396
1.3396 0.9021 0.9021 0.8587 0.8587 0.8789 0.8789 0.1161 0.8609 0.5931
0.5931 0.0560 0.0205 0.0205 0.0861 0.0861 0.2576 0.2576 0.6476 0.6476
0.3820 0.3820 0.6561 0.6561 0.2731 0.5035 0.5035 0.6219 0.5817 0.5817
0.5179 0.5179 0.4402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2860.56542486
-Hartree energ DENC = -5342.55886721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.96721770
PAW double counting = 5591.76195731 -5586.57210685
entropy T*S EENTRO = 0.01159729
eigenvalues EBANDS = -820.22634473
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.63163276 eV
energy without entropy = -142.64323005 energy(sigma->0) = -142.63549853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 79) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.6729491E-04 (-0.1747070E-04)
number of electron 67.9999987 magnetization 1.9999768
augmentation part 3.1937605 magnetization 0.3032757
Broyden mixing:
rms(total) = 0.39691E-02 rms(broyden)= 0.38730E-02
rms(prec ) = 0.39214E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.6080
39.6584 39.6584 3.1849 2.6112 2.6112 1.5610 1.9418 1.6384 1.6384 1.7057
1.7057 0.9458 0.9458 0.9471 0.9471 0.8736 0.8736 0.1754 0.0369 0.0285
0.0285 0.0149 0.0784 0.4493 0.4493 0.5432 0.5432 0.3384 0.3384 0.6637
0.6637 0.6781 0.6781 0.7054 0.6501 0.6501 0.3277 0.3277 0.6082 0.4689
0.4689 0.5170 0.4437 0.4263
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2860.56542486
-Hartree energ DENC = -5342.55353593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.96705399
PAW double counting = 5591.75801029 -5586.56815553
entropy T*S EENTRO = 0.01159730
eigenvalues EBANDS = -820.23158393
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.63170006 eV
energy without entropy = -142.64329735 energy(sigma->0) = -142.63556582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 80) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) : 0.1031809E-03 (-0.6218087E-04)
number of electron 67.9999987 magnetization 1.9999777
augmentation part 3.1937511 magnetization 0.3032807
Broyden mixing:
rms(total) = 0.38040E-02 rms(broyden)= 0.34040E-02
rms(prec ) = 0.34396E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.3351
56.8634 3.4902 3.0557 3.0557 2.3492 2.1406 2.1406 1.6598 1.6598 1.6685
1.0874 1.0874 0.9774 0.9774 1.0113 0.6428 0.6428 0.1629 0.0436 0.0436
0.0197 0.6359 0.6359 0.6643 0.6643 0.1155 0.1155 0.1600 0.4045 0.4045
0.5295 0.5295 0.4171 0.4171 0.6250 0.5517 0.5517 0.3380 0.3380 0.5252
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2860.56542486
-Hartree energ DENC = -5342.54385217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.96684548
PAW double counting = 5591.75358474 -5586.56371612
entropy T*S EENTRO = 0.01159733
eigenvalues EBANDS = -820.24096988
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.63159688 eV
energy without entropy = -142.64319420 energy(sigma->0) = -142.63546265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 81) ---------------------------------------
eigenvalue-minimisations : 882
total energy-change (2. order) :-0.6331541E-04 (-0.4501494E-04)
number of electron 67.9999987 magnetization 1.9999835
augmentation part 3.1937534 magnetization 0.3032917
Broyden mixing:
rms(total) = 0.38260E-02 rms(broyden)= 0.34463E-02
rms(prec ) = 0.34863E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0503
46.4658 4.4135 4.4135 2.1652 2.1652 1.6920 1.6920 1.7581 1.7581 1.6144
0.4373 1.1259 1.1259 1.0601 0.9605 0.9605 0.1319 0.1319 0.5156 0.5156
0.0173 0.0650 0.0650 0.1339 0.2745 0.2745 0.4465 0.4465 0.5900 0.5900
0.6639 0.6639 0.4655 0.4655 0.5962 0.5962 0.3473 0.6251 0.5612 0.5612
0.5093
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2860.56542486
-Hartree energ DENC = -5342.53809030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.96697045
PAW double counting = 5591.75708084 -5586.56720085
entropy T*S EENTRO = 0.01159730
eigenvalues EBANDS = -820.24693138
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.63166019 eV
energy without entropy = -142.64325749 energy(sigma->0) = -142.63552596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 82) ---------------------------------------
eigenvalue-minimisations : 957
total energy-change (2. order) : 0.3204347E-03 (-0.1624477E-03)
number of electron 67.9999987 magnetization 1.9999866
augmentation part 3.1937428 magnetization 0.3032962
Broyden mixing:
rms(total) = 0.40191E-02 rms(broyden)= 0.28589E-02
rms(prec ) = 0.28882E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2487
30.6532 30.6532 3.2948 2.3449 2.3449 1.8989 1.8989 1.8886 1.3899 1.3899
1.2286 1.2286 1.1144 0.7701 0.7701 0.9577 0.9577 0.1733 0.0346 0.0232
0.0232 0.0381 0.4553 0.4553 0.6659 0.6659 0.1321 0.2912 0.2912 0.2288
0.2288 0.5528 0.5528 0.4944 0.4944 0.3547 0.6207 0.6207 0.5959 0.5959
0.5793 0.4912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2860.56542486
-Hartree energ DENC = -5342.52479155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.96700240
PAW double counting = 5591.74822183 -5586.55830798
entropy T*S EENTRO = 0.01159733
eigenvalues EBANDS = -820.25997552
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.63133976 eV
energy without entropy = -142.64293708 energy(sigma->0) = -142.63520553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 83) ---------------------------------------
eigenvalue-minimisations : 909
total energy-change (2. order) :-0.5541088E-03 (-0.1647329E-04)
number of electron 67.9999987 magnetization 1.9999901
augmentation part 3.1937553 magnetization 0.3033076
Broyden mixing:
rms(total) = 0.33292E-02 rms(broyden)= 0.30793E-02
rms(prec ) = 0.31086E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1512
28.8975 28.8975 4.6685 2.3151 2.3151 1.7941 1.7941 1.7425 1.4315 1.4315
1.1418 1.1418 1.1839 1.0963 1.0963 0.5766 0.5766 0.1684 0.6117 0.6117
0.1010 0.1010 0.6712 0.6712 0.0131 0.0718 0.0718 0.5314 0.5314 0.6275
0.5936 0.5936 0.6035 0.6035 0.4947 0.4947 0.5367 0.2864 0.2864 0.1854
0.2207 0.2892 0.4286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2860.56542486
-Hartree energ DENC = -5342.52213589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.96666293
PAW double counting = 5591.74657916 -5586.55665475
entropy T*S EENTRO = 0.01159733
eigenvalues EBANDS = -820.26285638
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.63189387 eV
energy without entropy = -142.64349120 energy(sigma->0) = -142.63575964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 84) ---------------------------------------
eigenvalue-minimisations : 900
total energy-change (2. order) : 0.2632099E-03 (-0.1039096E-03)
number of electron 67.9999987 magnetization 1.9999981
augmentation part 3.1937474 magnetization 0.3033168
Broyden mixing:
rms(total) = 0.35818E-02 rms(broyden)= 0.27836E-02
rms(prec ) = 0.28163E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 3.0159
90.3414 5.5706 5.5706 2.2091 2.2091 1.0421 1.8638 1.8638 1.8617 1.5109
1.5109 1.1452 1.1452 1.3497 0.4014 0.9392 0.9392 0.1522 0.1248 0.1248
0.6868 0.6868 0.5713 0.5713 0.0134 0.0774 0.0774 0.2747 0.2747 0.1937
0.1937 0.6192 0.6192 0.5543 0.5543 0.3330 0.4564 0.4564 0.6239 0.6239
0.6725 0.5624 0.5624 0.5646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2860.56542486
-Hartree energ DENC = -5342.51097893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.96694539
PAW double counting = 5591.74278746 -5586.55287941
entropy T*S EENTRO = 0.01159731
eigenvalues EBANDS = -820.27401621
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.63163066 eV
energy without entropy = -142.64322796 energy(sigma->0) = -142.63549642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 85) ---------------------------------------
eigenvalue-minimisations : 969
total energy-change (2. order) : 0.2801796E-03 (-0.1920164E-03)
number of electron 67.9999987 magnetization 2.0000040
augmentation part 3.1937419 magnetization 0.3033227
Broyden mixing:
rms(total) = 0.41422E-02 rms(broyden)= 0.26622E-02
rms(prec ) = 0.26963E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7029
28.8098 6.8322 6.8322 1.8035 1.8035 1.7130 1.7130 1.1255 1.1255 1.4327
1.0475 1.0475 0.8543 0.8543 0.2764 0.2764 0.9125 0.9125 0.8468 0.0714
0.6791 0.6791 0.0164 0.0597 0.0597 0.2676 0.2676 0.2205 0.2736 0.2736
0.4342 0.4342 0.3952 0.3952 0.6099 0.6099 0.4877 0.4877 0.6342 0.5394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2860.56542486
-Hartree energ DENC = -5342.49642847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.96718172
PAW double counting = 5591.73812701 -5586.54822634
entropy T*S EENTRO = 0.01159731
eigenvalues EBANDS = -820.28851544
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.63135048 eV
energy without entropy = -142.64294778 energy(sigma->0) = -142.63521624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 86) ---------------------------------------
eigenvalue-minimisations : 987
total energy-change (2. order) :-0.1825364E-03 (-0.1278200E-03)
number of electron 67.9999988 magnetization 2.0000061
augmentation part 3.1937434 magnetization 0.3033299
Broyden mixing:
rms(total) = 0.40068E-02 rms(broyden)= 0.27505E-02
rms(prec ) = 0.27925E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7836
33.3839 6.5566 6.5566 1.9648 1.9648 1.7932 1.7932 1.1892 1.1892 1.3997
0.5335 1.0432 1.0432 0.2480 0.8358 0.8358 0.9052 0.9052 0.0849 0.8296
0.6811 0.6811 0.0122 0.0599 0.0599 0.6337 0.6337 0.6462 0.2448 0.2448
0.4516 0.4516 0.5334 0.4910 0.4910 0.3930 0.3930 0.2489 0.2489 0.2222
0.2502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2860.56542486
-Hartree energ DENC = -5342.48659876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.96730318
PAW double counting = 5591.73616475 -5586.54626182
entropy T*S EENTRO = 0.01159728
eigenvalues EBANDS = -820.29865137
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.63153301 eV
energy without entropy = -142.64313029 energy(sigma->0) = -142.63539877
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 87) ---------------------------------------
eigenvalue-minimisations : 903
total energy-change (2. order) :-0.4944377E-03 (-0.3266472E-04)
number of electron 67.9999988 magnetization 2.0000067
augmentation part 3.1937463 magnetization 0.3033376
Broyden mixing:
rms(total) = 0.32593E-02 rms(broyden)= 0.27746E-02
rms(prec ) = 0.28131E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2846
9.1285 9.1285 4.6841 4.6841 2.0552 2.0552 1.7629 1.7629 0.9405 1.4066
0.9386 0.9386 1.0007 1.0007 0.7369 0.7369 0.8862 0.8862 0.1795 0.1795
0.8553 0.6803 0.6803 0.0088 0.1159 0.1159 0.0493 0.0493 0.3222 0.3222
0.6117 0.6117 0.6456 0.2215 0.4650 0.4650 0.3992 0.3992 0.3105 0.5011
0.5011 0.5314
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2860.56542486
-Hartree energ DENC = -5342.48148529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.96695826
PAW double counting = 5591.73539528 -5586.54549469
entropy T*S EENTRO = 0.01159728
eigenvalues EBANDS = -820.30391203
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.63202745 eV
energy without entropy = -142.64362473 energy(sigma->0) = -142.63589321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 88) ---------------------------------------
eigenvalue-minimisations : 939
total energy-change (2. order) :-0.4579893E-04 (-0.4280877E-04)
number of electron 67.9999988 magnetization 2.0000077
augmentation part 3.1937482 magnetization 0.3033385
Broyden mixing:
rms(total) = 0.31892E-02 rms(broyden)= 0.27155E-02
rms(prec ) = 0.27565E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2729
9.1391 9.1391 4.6263 4.6263 2.0930 2.0930 1.0598 1.0598 1.7071 1.7071
1.5461 0.2853 1.0444 1.0444 0.8325 0.8325 0.8917 0.8917 0.8505 0.5791
0.5791 0.6818 0.6818 0.0409 0.0099 0.0553 0.0553 0.1537 0.1537 0.3317
0.3317 0.2348 0.2827 0.4461 0.4461 0.3951 0.3951 0.5968 0.5968 0.6492
0.5175 0.5175 0.5314
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2860.56542486
-Hartree energ DENC = -5342.47445719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.96700103
PAW double counting = 5591.73543041 -5586.54554086
entropy T*S EENTRO = 0.01159728
eigenvalues EBANDS = -820.31101766
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.63207325 eV
energy without entropy = -142.64367052 energy(sigma->0) = -142.63593901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 89) ---------------------------------------
eigenvalue-minimisations : 801
total energy-change (2. order) :-0.2022828E-03 (-0.8670549E-05)
number of electron 67.9999988 magnetization 2.0000078
augmentation part 3.1937500 magnetization 0.3033407
Broyden mixing:
rms(total) = 0.28752E-02 rms(broyden)= 0.27323E-02
rms(prec ) = 0.27705E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4070
13.6455 13.6455 3.8164 3.8164 2.0854 2.0854 1.7005 1.7005 1.1276 1.1276
1.5294 0.6165 1.0344 1.0344 0.8443 0.8443 0.7348 0.7348 0.7702 0.6820
0.6820 0.6754 0.6754 0.0512 0.0577 0.0577 0.0496 0.0496 0.4140 0.4140
0.2568 0.2568 0.6334 0.2050 0.2050 0.5182 0.5182 0.4261 0.4261 0.3828
0.3828 0.1914 0.2814 0.5237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2860.56542486
-Hartree energ DENC = -5342.47159384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.96684386
PAW double counting = 5591.73455475 -5586.54466913
entropy T*S EENTRO = 0.01159728
eigenvalues EBANDS = -820.31392219
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.63227553 eV
energy without entropy = -142.64387281 energy(sigma->0) = -142.63614129
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 90) ---------------------------------------
eigenvalue-minimisations : 705
total energy-change (2. order) :-0.2588990E-04 (-0.9294680E-06)
number of electron 67.9999988 magnetization 2.0000058
augmentation part 3.1937543 magnetization 0.3033353
Broyden mixing:
rms(total) = 0.27730E-02 rms(broyden)= 0.27509E-02
rms(prec ) = 0.27888E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 3.5610
110.4022 3.7981 3.7981 2.2577 2.2577 1.9006 1.4958 1.2174 0.8782 0.8782
1.0468 1.0468 0.9563 0.5764 0.5764 0.8199 0.8199 0.6281 0.6281 0.6439
0.5222 0.5222 0.5477 0.5477 0.4960 0.4960 0.0923 0.0923 0.2563 0.2563
0.1369 0.1369 0.0213 0.0213 0.3941 0.3941 0.3730 0.0979 0.2256 0.1846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2860.56542486
-Hartree energ DENC = -5342.47075529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.96683430
PAW double counting = 5591.73441381 -5586.54453062
entropy T*S EENTRO = 0.01159728
eigenvalues EBANDS = -820.31477464
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.63230142 eV
energy without entropy = -142.64389870 energy(sigma->0) = -142.63616718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 91) ---------------------------------------
eigenvalue-minimisations : 771
total energy-change (2. order) : 0.6036095E-04 (-0.7547330E-06)
number of electron 67.9999988 magnetization 2.0000063
augmentation part 3.1937562 magnetization 0.3033326
Broyden mixing:
rms(total) = 0.30846E-02 rms(broyden)= 0.30837E-02
rms(prec ) = 0.31341E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.4814
67.5270 3.9196 3.9196 2.8812 2.8812 1.8979 1.5648 1.1068 1.1068 0.9067
0.9067 0.4064 1.1317 0.9605 0.9311 0.1478 0.1478 0.7471 0.7471 0.2789
0.2789 0.0218 0.0218 0.0964 0.0964 0.5771 0.5771 0.4913 0.4913 0.1545
0.1545 0.5845 0.5845 0.2392 0.2392 0.4434 0.4434 0.3510 0.5324 0.6128
0.6274
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2860.56542486
-Hartree energ DENC = -5342.47344359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.96713207
PAW double counting = 5591.73191609 -5586.54200043
entropy T*S EENTRO = 0.01159725
eigenvalues EBANDS = -820.31235619
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.63224106 eV
energy without entropy = -142.64383831 energy(sigma->0) = -142.63610681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 92) ---------------------------------------
eigenvalue-minimisations : 810
total energy-change (2. order) :-0.5087906E-04 (-0.2815793E-05)
number of electron 67.9999988 magnetization 2.0000059
augmentation part 3.1937543 magnetization 0.3033339
Broyden mixing:
rms(total) = 0.31009E-02 rms(broyden)= 0.30845E-02
rms(prec ) = 0.31397E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6344
25.0301 13.9112 3.6191 2.6601 2.6601 1.8096 1.5397 1.0862 1.0862 1.1508
0.8873 0.8873 0.9801 0.9150 0.4764 0.4764 0.7586 0.7586 0.5922 0.5922
0.4744 0.4744 0.6530 0.5929 0.5929 0.5940 0.5359 0.4437 0.4437 0.1178
0.0915 0.1432 0.1432 0.0177 0.0177 0.0761 0.0761 0.3376 0.3376 0.1460
0.2294 0.2294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2860.56542486
-Hartree energ DENC = -5342.47187267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.96715758
PAW double counting = 5591.73148921 -5586.54157924
entropy T*S EENTRO = 0.01159724
eigenvalues EBANDS = -820.31399780
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.63229194 eV
energy without entropy = -142.64388918 energy(sigma->0) = -142.63615769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 93) ---------------------------------------
eigenvalue-minimisations : 762
total energy-change (2. order) : 0.9873752E-04 (-0.4172895E-05)
number of electron 67.9999988 magnetization 2.0000062
augmentation part 3.1937577 magnetization 0.3033311
Broyden mixing:
rms(total) = 0.30379E-02 rms(broyden)= 0.30197E-02
rms(prec ) = 0.30659E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6095
29.0922 7.4465 4.4419 2.9445 2.9445 1.6323 1.5497 1.2603 1.2603 0.8226
0.8226 1.0957 1.0957 1.1245 0.3173 1.0100 0.1729 0.7300 0.7300 0.5901
0.5901 0.7481 0.7232 0.6255 0.6255 0.5929 0.5249 0.4743 0.4743 0.4046
0.4046 0.2946 0.2946 0.0437 0.1033 0.1033 0.0237 0.0237 0.1155 0.1155
0.2704 0.2018 0.3451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2860.56542486
-Hartree energ DENC = -5342.47358693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.96710944
PAW double counting = 5591.73111365 -5586.54119989
entropy T*S EENTRO = 0.01159726
eigenvalues EBANDS = -820.31214045
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.63219320 eV
energy without entropy = -142.64379046 energy(sigma->0) = -142.63605895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 94) ---------------------------------------
eigenvalue-minimisations : 828
total energy-change (2. order) : 0.1578354E-04 (-0.2176542E-05)
number of electron 67.9999988 magnetization 2.0000089
augmentation part 3.1937592 magnetization 0.3033313
Broyden mixing:
rms(total) = 0.29901E-02 rms(broyden)= 0.29691E-02
rms(prec ) = 0.30136E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8212
23.9154 23.9154 4.6041 2.0441 2.0441 1.9620 1.4468 1.4468 1.5424 1.2549
0.8448 0.8448 1.0472 1.0472 1.0047 0.1979 0.3364 0.3364 0.1418 0.1418
0.6848 0.6848 0.7477 0.7477 0.5909 0.5909 0.4988 0.4988 0.0157 0.0157
0.0893 0.0893 0.2410 0.2410 0.1272 0.1733 0.4106 0.4106 0.3618 0.6258
0.6258 0.5177 0.5177 0.5078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2860.56542486
-Hartree energ DENC = -5342.47521972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.96709950
PAW double counting = 5591.73136247 -5586.54144797
entropy T*S EENTRO = 0.01159726
eigenvalues EBANDS = -820.31048270
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.63217742 eV
energy without entropy = -142.64377468 energy(sigma->0) = -142.63604317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 95) ---------------------------------------
eigenvalue-minimisations : 825
total energy-change (2. order) :-0.1206920E-03 (-0.4898906E-05)
number of electron 67.9999988 magnetization 2.0000083
augmentation part 3.1937525 magnetization 0.3033317
Broyden mixing:
rms(total) = 0.27413E-02 rms(broyden)= 0.27189E-02
rms(prec ) = 0.27569E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4189
14.4891 14.4891 2.1365 2.5477 2.1986 1.4949 1.4949 1.4503 1.4503 1.2402
1.2402 0.7406 0.7406 0.3866 0.3866 0.8629 0.8629 0.1009 0.1480 0.1480
0.7600 0.7600 0.6155 0.6155 0.0069 0.0042 0.1292 0.1292 0.3807 0.3807
0.1047 0.2413 0.2413 0.4011 0.5184 0.5184 0.5709 0.5709 0.5714 0.6277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2860.56542486
-Hartree energ DENC = -5342.47313072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.96691115
PAW double counting = 5591.72728766 -5586.53739267
entropy T*S EENTRO = 0.01159727
eigenvalues EBANDS = -820.31248453
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.63229811 eV
energy without entropy = -142.64389538 energy(sigma->0) = -142.63616387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 96) ---------------------------------------
eigenvalue-minimisations : 870
total energy-change (2. order) :-0.4012334E-04 (-0.7224788E-05)
number of electron 67.9999988 magnetization 2.0000081
augmentation part 3.1937530 magnetization 0.3033312
Broyden mixing:
rms(total) = 0.22400E-02 rms(broyden)= 0.21615E-02
rms(prec ) = 0.21741E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2806
11.5874 11.5874 3.1113 3.1113 1.7399 1.2389 1.2389 1.3816 1.3816 1.2359
1.2359 1.2725 0.8290 0.8290 0.3239 0.3239 0.0928 0.1843 0.1843 0.1771
0.1771 0.0027 0.0311 0.0802 0.3834 0.3834 0.2265 0.2265 0.7348 0.7348
0.7451 0.7451 0.5639 0.5639 0.6779 0.5758 0.5547 0.5547 0.5373 0.5373
0.4014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2860.56542486
-Hartree energ DENC = -5342.47708437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.96651244
PAW double counting = 5591.70060889 -5586.51070968
entropy T*S EENTRO = 0.01159735
eigenvalues EBANDS = -820.30817661
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.63233823 eV
energy without entropy = -142.64393558 energy(sigma->0) = -142.63620402
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 97) ---------------------------------------
eigenvalue-minimisations : 927
total energy-change (2. order) : 0.1685893E-03 (-0.5455198E-04)
number of electron 67.9999988 magnetization 2.0000073
augmentation part 3.1937465 magnetization 0.3033408
Broyden mixing:
rms(total) = 0.25834E-02 rms(broyden)= 0.20392E-02
rms(prec ) = 0.20606E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3389
12.8662 12.8662 3.4566 3.4566 1.3379 1.4172 1.4172 1.5144 1.5144 1.2070
1.1065 1.1065 0.9046 0.9046 0.2706 0.2706 0.0977 0.0458 0.4285 0.4285
0.0046 0.0463 0.0463 0.0782 0.7690 0.7690 0.7330 0.7330 0.1893 0.1893
0.5024 0.5024 0.3392 0.3392 0.6811 0.3792 0.5514 0.5514 0.5890 0.5412
0.5412 0.5389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2860.56542486
-Hartree energ DENC = -5342.46985452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.96690928
PAW double counting = 5591.69924011 -5586.50935116
entropy T*S EENTRO = 0.01159731
eigenvalues EBANDS = -820.31562442
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.63216964 eV
energy without entropy = -142.64376695 energy(sigma->0) = -142.63603541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 98) ---------------------------------------
eigenvalue-minimisations : 846
total energy-change (2. order) :-0.2226433E-03 (-0.3689249E-05)
number of electron 67.9999988 magnetization 2.0000073
augmentation part 3.1937498 magnetization 0.3033358
Broyden mixing:
rms(total) = 0.21794E-02 rms(broyden)= 0.20909E-02
rms(prec ) = 0.21068E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4553
15.5888 15.5888 3.4809 3.4809 1.2029 1.6313 1.6313 1.5563 1.5563 1.2426
0.9901 0.9901 1.0250 1.0250 0.3455 0.3455 0.0938 0.7434 0.7434 0.1186
0.1186 0.0006 0.0094 0.7053 0.7053 0.4071 0.4071 0.5601 0.5601 0.1418
0.1418 0.1453 0.6859 0.2118 0.2714 0.5559 0.5559 0.5923 0.4266 0.4266
0.5395 0.5140 0.5140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2860.56542486
-Hartree energ DENC = -5342.46823449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.96665476
PAW double counting = 5591.69839702 -5586.50848786
entropy T*S EENTRO = 0.01159733
eigenvalues EBANDS = -820.31723277
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.63239229 eV
energy without entropy = -142.64398961 energy(sigma->0) = -142.63625806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 99) ---------------------------------------
eigenvalue-minimisations : 759
total energy-change (2. order) :-0.8842280E-06 (-0.2454265E-06)
number of electron 67.9999988 magnetization 2.0000073
augmentation part 3.1937498 magnetization 0.3033358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2860.56542486
-Hartree energ DENC = -5342.46799237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.96665659
PAW double counting = 5591.69829784 -5586.50838862
entropy T*S EENTRO = 0.01159733
eigenvalues EBANDS = -820.31747767
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.63239317 eV
energy without entropy = -142.64399050 energy(sigma->0) = -142.63625895
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201 0.6991
(the norm of the test charge is 1.0000)
1 -93.6328 2 -80.0615 3 -79.9658 4 -80.2290 5 -80.0081
6 -40.1860 7 -41.4858 8 -41.5695 9 -41.4154 10 -41.2248
11 -41.2677 12 -41.4044 13 -41.4590 14 -41.3542 15 -41.1579
16 -41.1838 17 -41.9844 18 -41.9214 19 -42.1828 20 -42.0283
21 -41.2599 22 -59.4664 23 -57.9650 24 -59.3724 25 -57.8948
26 -59.9284 27 -59.0465
E-fermi : -5.2084 XC(G=0): -1.6114 alpha+bet : -0.7850
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3692 1.00000
2 -24.7348 1.00000
3 -24.5549 1.00000
4 -22.3889 1.00000
5 -18.6661 1.00000
6 -18.2027 1.00000
7 -18.0548 1.00000
8 -15.1952 1.00000
9 -14.7984 1.00000
10 -14.5778 1.00000
11 -13.1858 1.00000
12 -12.0125 1.00000
13 -11.7712 1.00000
14 -11.3179 1.00000
15 -11.0856 1.00000
16 -10.9944 1.00000
17 -10.3731 1.00000
18 -10.0049 1.00000
19 -9.7936 1.00000
20 -9.6170 1.00000
21 -9.1604 1.00000
22 -9.1537 1.00000
23 -8.8061 1.00000
24 -8.7235 1.00000
25 -8.5202 1.00000
26 -8.2773 1.00000
27 -8.1384 1.00000
28 -7.3504 1.00000
29 -7.1315 1.00000
30 -6.9468 1.00000
31 -6.6222 1.00000
32 -6.3663 1.00000
33 -6.1555 1.00000
34 -6.0917 1.00000
35 -5.5078 0.99995
36 -0.4105 -0.00000
37 -0.0146 0.00000
38 0.1437 0.00000
39 0.2929 0.00000
40 0.4085 0.00000
41 0.5089 0.00000
42 0.7681 0.00000
43 0.8521 0.00000
44 1.0527 0.00000
45 1.0840 0.00000
46 1.1381 0.00000
47 1.2272 0.00000
48 1.3341 0.00000
49 1.4341 0.00000
50 1.4617 0.00000
51 1.5643 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.3693 1.00000
2 -24.7348 1.00000
3 -24.5550 1.00000
4 -22.3889 1.00000
5 -18.6661 1.00000
6 -18.2027 1.00000
7 -18.0548 1.00000
8 -15.1952 1.00000
9 -14.7984 1.00000
10 -14.5777 1.00000
11 -13.1858 1.00000
12 -12.0126 1.00000
13 -11.7712 1.00000
14 -11.3179 1.00000
15 -11.0857 1.00000
16 -10.9944 1.00000
17 -10.3731 1.00000
18 -10.0050 1.00000
19 -9.7936 1.00000
20 -9.6171 1.00000
21 -9.1604 1.00000
22 -9.1537 1.00000
23 -8.8062 1.00000
24 -8.7233 1.00000
25 -8.5202 1.00000
26 -8.2774 1.00000
27 -8.1386 1.00000
28 -7.3504 1.00000
29 -7.1315 1.00000
30 -6.9468 1.00000
31 -6.6223 1.00000
32 -6.3662 1.00000
33 -6.1557 1.00000
34 -6.0919 1.00000
35 -5.5079 1.00002
36 -0.2520 -0.00000
37 -0.2211 -0.00000
38 0.1155 0.00000
39 0.2931 0.00000
40 0.4313 0.00000
41 0.6644 0.00000
42 0.7678 0.00000
43 0.8217 0.00000
44 0.8675 0.00000
45 0.9469 0.00000
46 1.1659 0.00000
47 1.2118 0.00000
48 1.2522 0.00000
49 1.3328 0.00000
50 1.4808 0.00000
51 1.6724 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.3693 1.00000
2 -24.7348 1.00000
3 -24.5549 1.00000
4 -22.3889 1.00000
5 -18.6661 1.00000
6 -18.2024 1.00000
7 -18.0552 1.00000
8 -15.1946 1.00000
9 -14.7983 1.00000
10 -14.5784 1.00000
11 -13.1857 1.00000
12 -12.0125 1.00000
13 -11.7714 1.00000
14 -11.3180 1.00000
15 -11.0843 1.00000
16 -10.9958 1.00000
17 -10.3732 1.00000
18 -10.0049 1.00000
19 -9.7924 1.00000
20 -9.6203 1.00000
21 -9.1605 1.00000
22 -9.1491 1.00000
23 -8.8097 1.00000
24 -8.7220 1.00000
25 -8.5183 1.00000
26 -8.2794 1.00000
27 -8.1384 1.00000
28 -7.3501 1.00000
29 -7.1308 1.00000
30 -6.9486 1.00000
31 -6.6221 1.00000
32 -6.3665 1.00000
33 -6.1556 1.00000
34 -6.0912 1.00000
35 -5.5080 1.00016
36 -0.3215 -0.00000
37 -0.1155 -0.00000
38 0.0722 0.00000
39 0.2008 0.00000
40 0.5091 0.00000
41 0.6071 0.00000
42 0.6767 0.00000
43 0.9011 0.00000
44 0.9719 0.00000
45 1.0290 0.00000
46 1.1346 0.00000
47 1.2214 0.00000
48 1.3539 0.00000
49 1.4946 0.00000
50 1.5558 0.00000
51 1.5934 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.3692 1.00000
2 -24.7348 1.00000
3 -24.5549 1.00000
4 -22.3889 1.00000
5 -18.6660 1.00000
6 -18.2024 1.00000
7 -18.0552 1.00000
8 -15.1947 1.00000
9 -14.7983 1.00000
10 -14.5783 1.00000
11 -13.1857 1.00000
12 -12.0125 1.00000
13 -11.7712 1.00000
14 -11.3181 1.00000
15 -11.0843 1.00000
16 -10.9957 1.00000
17 -10.3731 1.00000
18 -10.0049 1.00000
19 -9.7923 1.00000
20 -9.6203 1.00000
21 -9.1603 1.00000
22 -9.1490 1.00000
23 -8.8096 1.00000
24 -8.7218 1.00000
25 -8.5182 1.00000
26 -8.2794 1.00000
27 -8.1383 1.00000
28 -7.3500 1.00000
29 -7.1307 1.00000
30 -6.9487 1.00000
31 -6.6221 1.00000
32 -6.3663 1.00000
33 -6.1557 1.00000
34 -6.0912 1.00000
35 -5.5077 0.99987
36 -0.2070 -0.00000
37 -0.1391 -0.00000
38 -0.0021 0.00000
39 0.1991 0.00000
40 0.3811 0.00000
41 0.6199 0.00000
42 0.7187 0.00000
43 0.8250 0.00000
44 0.9442 0.00000
45 1.0715 0.00000
46 1.1297 0.00000
47 1.2012 0.00000
48 1.3021 0.00000
49 1.3990 0.00000
50 1.4268 0.00000
51 1.5670 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3620 1.00000
2 -24.7293 1.00000
3 -24.5545 1.00000
4 -20.2852 1.00000
5 -18.3949 1.00000
6 -18.1314 1.00000
7 -18.0239 1.00000
8 -15.0283 1.00000
9 -14.7184 1.00000
10 -14.4599 1.00000
11 -13.1601 1.00000
12 -11.9829 1.00000
13 -11.7510 1.00000
14 -11.1741 1.00000
15 -11.0815 1.00000
16 -10.9272 1.00000
17 -10.2718 1.00000
18 -9.9727 1.00000
19 -9.6565 1.00000
20 -9.5984 1.00000
21 -9.1352 1.00000
22 -8.8097 1.00000
23 -8.7187 1.00000
24 -8.5228 1.00000
25 -8.2745 1.00000
26 -8.2623 1.00000
27 -7.2854 1.00000
28 -7.1107 1.00000
29 -6.9366 1.00000
30 -6.5209 1.00000
31 -6.3646 1.00000
32 -6.0838 1.00000
33 -5.3768 0.99996
34 -4.4683 -0.00000
35 -3.7297 -0.00000
36 -0.3567 -0.00000
37 0.0930 -0.00000
38 0.2818 0.00000
39 0.3349 0.00000
40 0.4661 0.00000
41 0.5209 0.00000
42 0.8147 0.00000
43 1.0199 0.00000
44 1.0837 0.00000
45 1.1396 0.00000
46 1.2588 0.00000
47 1.3002 0.00000
48 1.4116 0.00000
49 1.4626 0.00000
50 1.4957 0.00000
51 1.5927 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.3620 1.00000
2 -24.7293 1.00000
3 -24.5546 1.00000
4 -20.2852 1.00000
5 -18.3949 1.00000
6 -18.1314 1.00000
7 -18.0239 1.00000
8 -15.0283 1.00000
9 -14.7184 1.00000
10 -14.4599 1.00000
11 -13.1602 1.00000
12 -11.9830 1.00000
13 -11.7510 1.00000
14 -11.1740 1.00000
15 -11.0816 1.00000
16 -10.9272 1.00000
17 -10.2719 1.00000
18 -9.9728 1.00000
19 -9.6566 1.00000
20 -9.5985 1.00000
21 -9.1353 1.00000
22 -8.8098 1.00000
23 -8.7186 1.00000
24 -8.5228 1.00000
25 -8.2745 1.00000
26 -8.2623 1.00000
27 -7.2854 1.00000
28 -7.1107 1.00000
29 -6.9366 1.00000
30 -6.5210 1.00000
31 -6.3645 1.00000
32 -6.0839 1.00000
33 -5.3769 1.00007
34 -4.4685 -0.00000
35 -3.7301 -0.00000
36 -0.2290 -0.00000
37 -0.1264 -0.00000
38 0.3007 0.00000
39 0.3502 0.00000
40 0.4611 0.00000
41 0.7641 0.00000
42 0.8122 0.00000
43 0.8685 0.00000
44 0.9332 0.00000
45 0.9959 0.00000
46 1.2339 0.00000
47 1.2904 0.00000
48 1.3305 0.00000
49 1.4441 0.00000
50 1.5230 0.00000
51 1.6967 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.3621 1.00000
2 -24.7293 1.00000
3 -24.5545 1.00000
4 -20.2852 1.00000
5 -18.3948 1.00000
6 -18.1314 1.00000
7 -18.0240 1.00000
8 -15.0272 1.00000
9 -14.7194 1.00000
10 -14.4599 1.00000
11 -13.1601 1.00000
12 -11.9829 1.00000
13 -11.7512 1.00000
14 -11.1745 1.00000
15 -11.0802 1.00000
16 -10.9283 1.00000
17 -10.2719 1.00000
18 -9.9728 1.00000
19 -9.6555 1.00000
20 -9.6011 1.00000
21 -9.1311 1.00000
22 -8.8133 1.00000
23 -8.7173 1.00000
24 -8.5208 1.00000
25 -8.2758 1.00000
26 -8.2632 1.00000
27 -7.2849 1.00000
28 -7.1104 1.00000
29 -6.9381 1.00000
30 -6.5209 1.00000
31 -6.3648 1.00000
32 -6.0833 1.00000
33 -5.3768 0.99996
34 -4.4684 -0.00000
35 -3.7298 -0.00000
36 -0.2623 -0.00000
37 -0.0614 -0.00000
38 0.1513 0.00000
39 0.3937 0.00000
40 0.5403 0.00000
41 0.6353 0.00000
42 0.7246 0.00000
43 0.9531 0.00000
44 1.0227 0.00000
45 1.1305 0.00000
46 1.2372 0.00000
47 1.3369 0.00000
48 1.3724 0.00000
49 1.5226 0.00000
50 1.6433 0.00000
51 1.6904 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.3620 1.00000
2 -24.7293 1.00000
3 -24.5545 1.00000
4 -20.2852 1.00000
5 -18.3947 1.00000
6 -18.1314 1.00000
7 -18.0240 1.00000
8 -15.0273 1.00000
9 -14.7194 1.00000
10 -14.4599 1.00000
11 -13.1601 1.00000
12 -11.9829 1.00000
13 -11.7510 1.00000
14 -11.1745 1.00000
15 -11.0802 1.00000
16 -10.9282 1.00000
17 -10.2719 1.00000
18 -9.9727 1.00000
19 -9.6556 1.00000
20 -9.6009 1.00000
21 -9.1310 1.00000
22 -8.8133 1.00000
23 -8.7172 1.00000
24 -8.5206 1.00000
25 -8.2757 1.00000
26 -8.2631 1.00000
27 -7.2849 1.00000
28 -7.1102 1.00000
29 -6.9381 1.00000
30 -6.5209 1.00000
31 -6.3646 1.00000
32 -6.0832 1.00000
33 -5.3768 1.00002
34 -4.4683 -0.00000
35 -3.7300 -0.00000
36 -0.1477 -0.00000
37 -0.1099 -0.00000
38 0.1208 0.00000
39 0.3216 0.00000
40 0.4495 0.00000
41 0.6668 0.00000
42 0.8143 0.00000
43 0.9428 0.00000
44 1.0195 0.00000
45 1.1016 0.00000
46 1.1679 0.00000
47 1.2110 0.00000
48 1.3289 0.00000
49 1.4169 0.00000
50 1.5524 0.00000
51 1.6748 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
19.621 27.382 0.003 0.001 0.012 0.006 0.003 0.022
27.382 38.218 0.004 0.002 0.016 0.008 0.004 0.031
0.003 0.004 4.352 -0.000 -0.002 8.118 -0.000 -0.003
0.001 0.002 -0.000 4.353 0.000 -0.000 8.121 0.001
0.012 0.016 -0.002 0.000 4.350 -0.003 0.001 8.116
0.006 0.008 8.118 -0.000 -0.003 15.155 -0.001 -0.006
0.003 0.004 -0.000 8.121 0.001 -0.001 15.159 0.002
0.022 0.031 -0.003 0.001 8.116 -0.006 0.002 15.150
pseudopotential strength for first ion, spin component: 2
19.621 27.382 0.003 0.001 0.012 0.005 0.003 0.022
27.382 38.218 0.004 0.002 0.016 0.008 0.004 0.031
0.003 0.004 4.352 -0.000 -0.002 8.118 -0.000 -0.003
0.001 0.002 -0.000 4.353 0.000 -0.000 8.121 0.001
0.012 0.016 -0.002 0.000 4.350 -0.003 0.001 8.116
0.005 0.008 8.118 -0.000 -0.003 15.155 -0.001 -0.006
0.003 0.004 -0.000 8.121 0.001 -0.001 15.159 0.002
0.022 0.031 -0.003 0.001 8.116 -0.006 0.002 15.150
total augmentation occupancy for first ion, spin component: 1
11.291 -5.762 0.812 0.047 1.577 -0.348 -0.017 -0.668
-5.762 3.117 -0.573 -0.043 -1.180 0.232 0.013 0.459
0.812 -0.573 5.144 0.073 -0.515 -1.611 -0.015 0.253
0.047 -0.043 0.073 6.016 0.166 -0.015 -1.988 -0.077
1.577 -1.180 -0.515 0.166 4.727 0.253 -0.077 -1.387
-0.348 0.232 -1.611 -0.015 0.253 0.529 0.004 -0.111
-0.017 0.013 -0.015 -1.988 -0.077 0.004 0.682 0.032
-0.668 0.459 0.253 -0.077 -1.387 -0.111 0.032 0.424
total augmentation occupancy for first ion, spin component: 2
0.001 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000
-0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000
-0.000 0.000 -0.000 0.000 -0.001 -0.000 -0.000 0.000
0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000
0.000 -0.000 -0.001 0.000 0.002 0.000 -0.000 -0.000
-0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
-0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000
-0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 8.87949 8.87949 8.87949
Ewald 166.91971 1048.88302 1644.76006 -870.96330 246.78510 -26.95630
Hartree 1086.34402 1882.55261 2373.56199 -653.30013 161.82745 -34.91281
E(xc) -271.55791 -271.37357 -271.44684 -0.38036 0.10693 0.24636
Local -1978.43667 -3652.99413 -4728.87900 1503.07455 -393.34994 52.56546
n-local -129.48679 -128.10637 -127.44405 -2.79794 3.48113 -2.41388
augment 21.50957 20.81525 20.32330 1.33037 -1.43724 1.39264
Kinetic 1090.00530 1080.90166 1076.04213 20.15993 -16.57069 10.10953
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.8232702 -10.4420504 -4.2029163 -2.8768854 0.8427408 0.0309812
in kB -4.6279323 -8.2986193 -3.3401871 -2.2863495 0.6697521 0.0246217
external PRESSURE = -5.4222462 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2016.00
direct lattice vectors reciprocal lattice vectors
14.000000000 0.000000000 0.000000000 0.071428571 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
14.000000000 12.000000000 12.000000000 0.071428571 0.083333333 0.083333333
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.115E+03 0.792E+02 -.306E+02 -.118E+03 -.796E+02 0.300E+02 0.356E+01 0.247E+00 0.588E+00 0.124E-03 -.171E-03 0.433E-03
-.751E+02 -.530E+02 0.859E+02 0.105E+03 0.634E+02 -.901E+02 -.302E+02 -.104E+02 0.417E+01 -.121E-03 -.379E-03 0.261E-03
-.866E+02 0.235E+02 -.160E+03 0.115E+03 -.306E+02 0.179E+03 -.283E+02 0.708E+01 -.188E+02 -.334E-03 0.148E-03 0.411E-03
-.433E+02 0.114E+03 -.185E+03 0.547E+02 -.113E+03 0.218E+03 -.116E+02 -.974E+00 -.331E+02 0.234E-03 -.137E-03 0.112E-03
-.157E+03 -.917E+02 0.230E+02 0.163E+03 0.108E+03 -.248E+02 -.796E+01 -.198E+02 0.220E+01 0.618E-03 -.851E-03 -.222E-02
0.601E+02 0.383E+02 -.793E+01 -.628E+02 -.398E+02 0.804E+01 0.272E+01 0.144E+01 -.109E+00 -.278E-04 -.821E-05 0.261E-04
0.258E+02 0.551E+02 0.606E+02 -.261E+02 -.595E+02 -.640E+02 0.291E+00 0.433E+01 0.349E+01 -.526E-04 -.271E-06 -.520E-04
0.858E+02 -.375E+01 -.950E+01 -.907E+02 0.408E+01 0.120E+02 0.496E+01 -.334E+00 -.252E+01 -.923E-04 0.348E-04 -.440E-05
0.491E+02 -.250E+02 0.534E+02 -.529E+02 0.259E+02 -.571E+02 0.384E+01 -.920E+00 0.376E+01 0.340E-04 -.190E-07 0.511E-04
-.509E+02 -.169E+02 0.492E+02 0.558E+02 0.166E+02 -.518E+02 -.490E+01 0.323E+00 0.256E+01 -.448E-04 0.356E-04 0.353E-04
0.519E+01 -.716E+02 -.149E+02 -.499E+01 0.760E+02 0.183E+02 -.206E+00 -.436E+01 -.335E+01 -.644E-05 -.154E-04 -.301E-04
0.145E+02 -.710E+02 0.323E+02 -.142E+02 0.750E+02 -.362E+02 -.302E+00 -.403E+01 0.383E+01 0.421E-05 -.101E-04 0.105E-04
0.856E+02 0.889E+01 -.113E+02 -.908E+02 -.108E+02 0.113E+02 0.518E+01 0.194E+01 0.994E-02 0.189E-04 0.110E-04 -.331E-05
0.416E+02 -.566E+02 -.306E+02 -.450E+02 0.606E+02 0.320E+02 0.341E+01 -.404E+01 -.137E+01 0.389E-04 -.425E-04 -.223E-04
-.577E+02 -.401E+02 -.237E+02 0.628E+02 0.421E+02 0.238E+02 -.516E+01 -.198E+01 -.832E-01 -.567E-04 -.251E-04 -.131E-04
0.827E+01 0.299E+02 -.629E+02 -.859E+01 -.338E+02 0.668E+02 0.324E+00 0.392E+01 -.386E+01 0.729E-05 0.388E-04 -.506E-04
0.294E+02 0.793E+02 0.145E+02 -.318E+02 -.837E+02 -.148E+02 0.265E+01 0.452E+01 0.246E+00 0.516E-05 0.275E-04 0.314E-04
-.263E+01 0.251E+01 0.776E+02 0.176E+01 0.494E-01 -.826E+02 0.783E+00 -.250E+01 0.496E+01 0.453E-04 0.778E-04 0.501E-04
-.484E+02 0.428E+02 0.443E+02 0.512E+02 -.454E+02 -.482E+02 -.281E+01 0.274E+01 0.406E+01 0.250E-05 0.742E-04 0.835E-04
-.452E+02 0.292E+02 -.563E+02 0.470E+02 -.300E+02 0.614E+02 -.180E+01 0.913E+00 -.528E+01 0.501E-05 0.431E-04 -.921E-04
-.226E+02 0.230E+02 0.289E+00 0.230E+02 -.218E+02 -.433E+00 0.609E+00 0.148E+01 -.205E+00 0.157E-03 0.370E-03 -.978E-04
0.155E+03 0.170E+02 0.120E+03 -.159E+03 -.158E+02 -.125E+03 0.477E+01 -.116E+01 0.464E+01 -.825E-03 0.282E-03 -.614E-03
0.270E+02 -.126E+03 0.118E+03 -.264E+02 0.127E+03 -.118E+03 -.574E+00 -.269E+00 -.782E-01 -.142E-03 0.201E-03 -.145E-03
0.133E+03 -.115E+03 -.374E+02 -.137E+03 0.120E+03 0.391E+02 0.407E+01 -.502E+01 -.169E+01 0.980E-06 0.108E-04 0.240E-04
0.106E+02 -.924E+02 -.140E+03 -.100E+02 0.921E+02 0.141E+03 -.569E+00 0.248E+00 -.274E+00 0.454E-04 -.134E-04 -.182E-04
-.267E+02 0.155E+03 0.112E+03 0.283E+02 -.158E+03 -.117E+03 -.141E+01 0.312E+01 0.497E+01 0.111E-03 0.199E-03 0.215E-03
-.170E+03 0.894E+02 0.112E+02 0.171E+03 -.889E+02 -.106E+02 -.248E+00 -.168E+00 -.491E+00 0.139E-03 0.249E-03 -.106E-03
-----------------------------------------------------------------------------------------------
0.589E+02 0.236E+02 0.317E+02 0.568E-13 0.142E-12 -.338E-13 -.589E+02 -.237E+02 -.317E+02 -.111E-03 0.151E-03 -.173E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.33769 5.77030 6.07087 0.066344 -0.119939 0.007452
5.45771 6.56580 4.63754 -0.005348 0.009865 -0.052881
5.51343 6.73512 7.38074 -0.001192 0.028740 0.045052
6.60267 4.71715 6.20725 -0.277731 0.212368 0.173287
9.86249 6.71367 5.07531 -1.449758 -3.587192 0.387536
4.01246 5.07992 6.11152 0.014002 0.000694 0.003686
4.35628 5.94138 2.99373 0.000912 0.006707 0.003735
3.43222 6.87114 4.19664 -0.005389 -0.000215 0.003778
3.91749 8.24902 2.15958 0.001194 -0.000327 0.005359
5.66918 8.00312 2.40160 0.008286 0.002076 -0.003073
4.73161 8.94309 3.58881 -0.002831 0.003768 0.000709
4.64550 8.57800 6.95275 0.000554 -0.002744 0.000087
3.55284 7.38368 7.70811 0.003973 0.005520 -0.002135
4.23347 9.14556 9.34874 0.001745 -0.002852 -0.000631
5.95174 8.73303 9.09514 0.001876 -0.002923 0.000028
4.85419 7.54908 9.85152 0.002069 -0.002629 -0.000494
6.56309 2.97093 5.09409 0.272890 0.084249 0.014189
6.96026 4.43305 4.16657 -0.078987 0.057552 -0.050176
9.11211 3.16681 4.54470 -0.045367 0.204211 0.095053
8.92535 3.51757 6.36961 -0.025603 0.183799 -0.223461
9.34930 5.46192 5.21614 1.092025 2.695924 -0.349230
4.40863 6.80201 3.68462 0.010836 -0.013369 -0.014867
4.69988 8.07545 2.91425 -0.009242 0.001083 0.013267
4.58605 7.78015 7.71521 0.005468 -0.005959 -0.000071
4.92791 8.33339 9.08476 -0.003149 -0.001162 0.003545
7.12049 3.94384 5.14487 0.203009 -0.016458 -0.149749
8.57618 3.70237 5.34151 0.219416 0.259213 0.090006
-----------------------------------------------------------------------------------
total drift: -0.001338 -0.012481 0.005842
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -142.6323931722 eV
energy without entropy= -142.6439904985 energy(sigma->0) = -142.63625895
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.3 %
volume of typ 2: 0.3 %
volume of typ 3: 0.1 %
volume of typ 4: 0.6 %
total charge
# of ion s p d tot
------------------------------------------
1 0.658 0.972 0.396 2.026
2 1.240 2.936 0.011 4.187
3 1.243 2.932 0.012 4.187
4 1.240 2.941 0.012 4.194
5 1.315 2.567 0.002 3.883
6 0.152 0.001 0.000 0.152
7 0.168 0.002 0.000 0.170
8 0.168 0.002 0.000 0.170
9 0.164 0.002 0.000 0.166
10 0.164 0.002 0.000 0.167
11 0.165 0.002 0.000 0.167
12 0.168 0.002 0.000 0.170
13 0.167 0.002 0.000 0.169
14 0.164 0.002 0.000 0.166
15 0.164 0.002 0.000 0.167
16 0.165 0.002 0.000 0.167
17 0.161 0.002 0.000 0.163
18 0.165 0.002 0.000 0.167
19 0.162 0.002 0.000 0.164
20 0.161 0.002 0.000 0.163
21 0.100 0.001 0.000 0.101
22 0.665 1.428 0.045 2.138
23 0.674 1.509 0.025 2.208
24 0.664 1.430 0.045 2.139
25 0.674 1.509 0.025 2.208
26 0.664 1.444 0.048 2.155
27 0.691 1.390 0.021 2.101
--------------------------------------------------
tot 12.28 21.09 0.64 34.02
magnetization (x)
# of ion s p d tot
------------------------------------------
1 -0.000 0.000 -0.000 -0.000
2 0.000 0.000 0.000 0.000
3 0.000 0.000 0.000 0.000
4 0.001 0.002 -0.000 0.002
5 0.015 0.807 0.000 0.822
6 0.000 -0.000 -0.000 0.000
7 0.000 -0.000 -0.000 0.000
8 0.000 -0.000 0.000 0.000
9 -0.000 -0.000 0.000 -0.000
10 -0.000 -0.000 0.000 -0.000
11 -0.000 0.000 0.000 -0.000
12 -0.000 0.000 0.000 -0.000
13 0.000 -0.000 0.000 0.000
14 0.000 0.000 0.000 0.000
15 0.000 -0.000 0.000 0.000
16 -0.000 -0.000 0.000 -0.000
17 0.010 -0.000 0.000 0.010
18 0.005 -0.000 0.000 0.005
19 -0.002 0.000 0.000 -0.002
20 -0.001 0.000 0.000 -0.001
21 -0.010 0.000 0.000 -0.009
22 0.000 -0.000 0.000 -0.000
23 0.000 -0.000 -0.000 -0.000
24 0.000 0.000 0.000 0.000
25 -0.000 0.000 0.000 0.000
26 -0.003 -0.004 0.004 -0.002
27 0.021 0.287 -0.001 0.307
--------------------------------------------------
tot 0.04 1.09 0.00 1.13
total amount of memory used by VASP MPI-rank0 222763. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 2273. kBytes
fftplans : 24078. kBytes
grid : 86169. kBytes
one-center: 165. kBytes
wavefun : 80078. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 571.062
User time (sec): 426.184
System time (sec): 144.878
Elapsed time (sec): 576.675
Maximum memory used (kb): 791732.
Average memory used (kb): N/A
Minor page faults: 536781
Major page faults: 0
Voluntary context switches: 75829