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 17:58:03
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 0.380 0.474 0.507- 6 1.49 4 1.63 3 1.64 2 1.65
2 0.388 0.543 0.388- 22 1.43 1 1.65
3 0.391 0.555 0.616- 24 1.43 1 1.64
4 0.469 0.388 0.518- 26 1.43 1 1.63
5 0.758 0.749 0.414-
6 0.284 0.418 0.509- 1 1.49
7 0.310 0.488 0.252- 22 1.11
8 0.243 0.567 0.351- 22 1.11
9 0.277 0.679 0.180- 23 1.10
10 0.403 0.659 0.199- 23 1.10
11 0.336 0.739 0.297- 23 1.10
12 0.329 0.708 0.580- 24 1.11
13 0.251 0.608 0.643- 24 1.11
14 0.300 0.756 0.780- 25 1.10
15 0.422 0.721 0.758- 25 1.10
16 0.344 0.623 0.822- 25 1.10
17 0.478 0.239 0.432- 26 1.11
18 0.492 0.361 0.348- 26 1.10
19 0.650 0.267 0.377- 27 1.12
20 0.638 0.284 0.525- 27 1.12
21 0.648 0.403 0.437- 27 1.04
22 0.313 0.561 0.308- 7 1.11 8 1.11 2 1.43 23 1.52
23 0.334 0.666 0.242- 10 1.10 11 1.10 9 1.10 22 1.52
24 0.325 0.641 0.644- 12 1.11 13 1.11 3 1.43 25 1.52
25 0.349 0.688 0.758- 15 1.10 16 1.10 14 1.10 24 1.52
26 0.510 0.323 0.429- 18 1.10 17 1.11 4 1.43 27 1.54
27 0.619 0.323 0.442- 21 1.04 19 1.12 20 1.12 26 1.54
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)
0.379568190 0.473794040 0.506505110
0.387889530 0.543172610 0.388056350
0.391204000 0.554728190 0.616248020
0.469365140 0.387643740 0.518044280
0.757523540 0.749175350 0.414210450
0.284276580 0.417688200 0.508800320
0.309564580 0.488186080 0.251851040
0.243313370 0.567045970 0.350706690
0.277375850 0.679467740 0.179512280
0.402548110 0.659232990 0.198927980
0.336200990 0.739186290 0.297226550
0.328594300 0.707595100 0.580077320
0.251002810 0.607933420 0.643345110
0.299500460 0.755649000 0.779566510
0.422231690 0.721363730 0.758384930
0.344082330 0.622805210 0.821921640
0.478336460 0.238714990 0.431545430
0.491649580 0.360646430 0.347902710
0.649856120 0.266604990 0.376849240
0.637542930 0.284307780 0.524734900
0.648414620 0.403090100 0.436835450
0.313171290 0.560856680 0.308258260
0.333575140 0.665961640 0.242217340
0.324761080 0.641219690 0.643832050
0.349136460 0.687964310 0.757770750
0.509919330 0.323178760 0.429151260
0.619411860 0.323330990 0.442199400
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)
0.37956819 0.47379404 0.50650511
0.38788953 0.54317261 0.38805635
0.39120400 0.55472819 0.61624802
0.46936514 0.38764374 0.51804428
0.75752354 0.74917535 0.41421045
0.28427658 0.41768820 0.50880032
0.30956458 0.48818608 0.25185104
0.24331337 0.56704597 0.35070669
0.27737585 0.67946774 0.17951228
0.40254811 0.65923299 0.19892798
0.33620099 0.73918629 0.29722655
0.32859430 0.70759510 0.58007732
0.25100281 0.60793342 0.64334511
0.29950046 0.75564900 0.77956651
0.42223169 0.72136373 0.75838493
0.34408233 0.62280521 0.82192164
0.47833646 0.23871499 0.43154543
0.49164958 0.36064643 0.34790271
0.64985612 0.26660499 0.37684924
0.63754293 0.28430778 0.52473490
0.64841462 0.40309010 0.43683545
0.31317129 0.56085668 0.30825826
0.33357514 0.66596164 0.24221734
0.32476108 0.64121969 0.64383205
0.34913646 0.68796431 0.75777075
0.50991933 0.32317876 0.42915126
0.61941186 0.32333099 0.44219940
position of ions in cartesian coordinates (Angst):
5.31395466 5.68552848 6.07806132
5.43045342 6.51807132 4.65667620
5.47685600 6.65673828 7.39497624
6.57111196 4.65172488 6.21653136
10.60532956 8.99010420 4.97052540
3.97987212 5.01225840 6.10560384
4.33390412 5.85823296 3.02221248
3.40638718 6.80455164 4.20848028
3.88326190 8.15361288 2.15414736
5.63567354 7.91079588 2.38713576
4.70681386 8.87023548 3.56671860
4.60032020 8.49114120 6.96092784
3.51403934 7.29520104 7.72014132
4.19300644 9.06778800 9.35479812
5.91124366 8.65636476 9.10061916
4.81715262 7.47366252 9.86305968
6.69671044 2.86457988 5.17854516
6.88309412 4.32775716 4.17483252
9.09798568 3.19925988 4.52219088
8.92560102 3.41169336 6.29681880
9.07780468 4.83708120 5.24202540
4.38439806 6.73028016 3.69909912
4.67005196 7.99153968 2.90660808
4.54665512 7.69463628 7.72598460
4.88791044 8.25557172 9.09324900
7.13887062 3.87814512 5.14981512
8.67176604 3.87997188 5.30639280
--------------------------------------------------------------------------------------------------------
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 222758. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 2268. 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 1338
Maximum index for augmentation-charges 1341 (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 : 1023
total energy-change (2. order) : 0.4694017E+03 (-0.1860088E+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 = 2658.57276462
-Hartree energ DENC = -4863.03043156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 216.39483434
PAW double counting = 2159.35668055 -2152.50834763
entropy T*S EENTRO = 0.01459152
eigenvalues EBANDS = -472.81788634
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 469.40169438 eV
energy without entropy = 469.38710286 energy(sigma->0) = 469.39683054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1317
total energy-change (2. order) :-0.4671600E+03 (-0.4447703E+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 = 2658.57276462
-Hartree energ DENC = -4863.03043156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 216.39483434
PAW double counting = 2159.35668055 -2152.50834763
entropy T*S EENTRO = 0.01072298
eigenvalues EBANDS = -939.97402568
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.24168651 eV
energy without entropy = 2.23096353 energy(sigma->0) = 2.23811218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1020
total energy-change (2. order) :-0.1507029E+03 (-0.1498497E+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 = 2658.57276462
-Hartree energ DENC = -4863.03043156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 216.39483434
PAW double counting = 2159.35668055 -2152.50834763
entropy T*S EENTRO = -0.02159660
eigenvalues EBANDS = -1090.64461140
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -148.46121879 eV
energy without entropy = -148.43962219 energy(sigma->0) = -148.45401993
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) :-0.9271795E+01 (-0.9207065E+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 = 2658.57276462
-Hartree energ DENC = -4863.03043156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 216.39483434
PAW double counting = 2159.35668055 -2152.50834763
entropy T*S EENTRO = -0.05723218
eigenvalues EBANDS = -1099.88077119
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -157.73301416 eV
energy without entropy = -157.67578198 energy(sigma->0) = -157.71393677
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1164
total energy-change (2. order) :-0.2305618E+00 (-0.2303364E+00)
number of electron 68.0000031 magnetization 1.4994790
augmentation part 3.6563613 magnetization -0.0729304
Broyden mixing:
rms(total) = 0.22511E+01 rms(broyden)= 0.22492E+01
rms(prec ) = 0.26151E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2658.57276462
-Hartree energ DENC = -4863.03043156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 216.39483434
PAW double counting = 2159.35668055 -2152.50834763
entropy T*S EENTRO = -0.05727518
eigenvalues EBANDS = -1100.11129002
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -157.96357600 eV
energy without entropy = -157.90630082 energy(sigma->0) = -157.94448427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1068
total energy-change (2. order) : 0.1344936E+02 (-0.2911497E+01)
number of electron 68.0000040 magnetization 1.6776845
augmentation part 3.2861725 magnetization 0.1337853
Broyden mixing:
rms(total) = 0.11294E+01 rms(broyden)= 0.11290E+01
rms(prec ) = 0.12604E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1801
1.1801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2658.57276462
-Hartree energ DENC = -4996.35079404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 225.06773267
PAW double counting = 3329.97468570 -3324.50722562
entropy T*S EENTRO = -0.06772132
eigenvalues EBANDS = -960.62314816
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -144.51421727 eV
energy without entropy = -144.44649595 energy(sigma->0) = -144.49164349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1092
total energy-change (2. order) : 0.1385781E+01 (-0.5244112E+00)
number of electron 68.0000050 magnetization 1.7999682
augmentation part 3.1932641 magnetization 0.2358229
Broyden mixing:
rms(total) = 0.61794E+00 rms(broyden)= 0.61512E+00
rms(prec ) = 0.67551E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1927
0.9656 1.4198
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2658.57276462
-Hartree energ DENC = -5064.36606819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 228.52047148
PAW double counting = 4662.95512420 -4657.89370021
entropy T*S EENTRO = -0.04227875
eigenvalues EBANDS = -894.29423873
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.12843669 eV
energy without entropy = -143.08615795 energy(sigma->0) = -143.11434378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1011
total energy-change (2. order) :-0.9199685E-01 (-0.2007964E+00)
number of electron 68.0000055 magnetization 1.8730652
augmentation part 3.2206091 magnetization 0.3059200
Broyden mixing:
rms(total) = 0.39368E+00 rms(broyden)= 0.38795E+00
rms(prec ) = 0.42918E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2873
1.5906 0.9792 1.2921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2658.57276462
-Hartree energ DENC = -5090.60569343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.01202150
PAW double counting = 5315.61730090 -5310.40698503
entropy T*S EENTRO = 0.01788631
eigenvalues EBANDS = -869.84721729
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.22043354 eV
energy without entropy = -143.23831986 energy(sigma->0) = -143.22639565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 972
total energy-change (2. order) :-0.2711275E-01 (-0.1988239E-01)
number of electron 68.0000054 magnetization 1.9312649
augmentation part 3.2010180 magnetization 0.3619518
Broyden mixing:
rms(total) = 0.18107E+00 rms(broyden)= 0.18060E+00
rms(prec ) = 0.21017E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2699
1.9273 0.8897 1.1314 1.1314
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2658.57276462
-Hartree energ DENC = -5108.41220495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.78425661
PAW double counting = 5540.70005233 -5535.61846094
entropy T*S EENTRO = 0.01613001
eigenvalues EBANDS = -852.70957285
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.24754629 eV
energy without entropy = -143.26367630 energy(sigma->0) = -143.25292296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 969
total energy-change (2. order) : 0.1805427E-01 (-0.8894099E-02)
number of electron 68.0000054 magnetization 1.9560161
augmentation part 3.1948192 magnetization 0.3903265
Broyden mixing:
rms(total) = 0.82905E-01 rms(broyden)= 0.82724E-01
rms(prec ) = 0.11371E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3173
2.1538 1.6083 1.2856 0.7695 0.7695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2658.57276462
-Hartree energ DENC = -5120.67509534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.27381090
PAW double counting = 5652.40396970 -5647.22690254
entropy T*S EENTRO = 0.03800627
eigenvalues EBANDS = -841.03553452
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.22949202 eV
energy without entropy = -143.26749829 energy(sigma->0) = -143.24216078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 972
total energy-change (2. order) : 0.1677336E-02 (-0.1962244E-02)
number of electron 68.0000055 magnetization 1.9739986
augmentation part 3.1947144 magnetization 0.4081469
Broyden mixing:
rms(total) = 0.36274E-01 rms(broyden)= 0.36209E-01
rms(prec ) = 0.67299E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2828
2.1053 2.1053 1.0098 1.0098 0.8250 0.6415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2658.57276462
-Hartree energ DENC = -5126.31927681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.44248449
PAW double counting = 5663.92387085 -5658.79147343
entropy T*S EENTRO = 0.03395476
eigenvalues EBANDS = -835.50962805
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.22781469 eV
energy without entropy = -143.26176945 energy(sigma->0) = -143.23913294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 945
total energy-change (2. order) :-0.6342457E-02 (-0.7520960E-03)
number of electron 68.0000058 magnetization 1.9718840
augmentation part 3.2015931 magnetization 0.4030589
Broyden mixing:
rms(total) = 0.16174E+00 rms(broyden)= 0.16099E+00
rms(prec ) = 0.18451E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1004
2.1055 2.1055 1.0093 1.0093 0.8275 0.6421 0.0034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2658.57276462
-Hartree energ DENC = -5130.57325854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.48666261
PAW double counting = 5650.99349332 -5645.83088878
entropy T*S EENTRO = -0.00006616
eigenvalues EBANDS = -831.30235310
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.23415714 eV
energy without entropy = -143.23409098 energy(sigma->0) = -143.23413509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 921
total energy-change (2. order) : 0.9487645E-02 (-0.3094952E-03)
number of electron 68.0000057 magnetization 1.9814276
augmentation part 3.1998625 magnetization 0.4135407
Broyden mixing:
rms(total) = 0.93031E-01 rms(broyden)= 0.92994E-01
rms(prec ) = 0.10763E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0591
2.1275 2.1275 1.0428 1.0428 0.9249 0.6310 0.2883 0.2883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2658.57276462
-Hartree energ DENC = -5129.90719405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.47060904
PAW double counting = 5650.19534181 -5645.03859973
entropy T*S EENTRO = 0.01323840
eigenvalues EBANDS = -831.95031847
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.22466950 eV
energy without entropy = -143.23790790 energy(sigma->0) = -143.22908230
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 909
total energy-change (2. order) :-0.1748447E-01 (-0.3570798E-03)
number of electron 68.0000061 magnetization 1.9848753
augmentation part 3.2036055 magnetization 0.4131391
Broyden mixing:
rms(total) = 0.25413E+00 rms(broyden)= 0.25351E+00
rms(prec ) = 0.29283E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1132
2.1955 2.1955 0.9111 1.1866 1.1866 0.8607 0.6129 0.6129 0.2567
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2658.57276462
-Hartree energ DENC = -5132.77553671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.52617351
PAW double counting = 5650.30728522 -5645.14974445
entropy T*S EENTRO = -0.00972139
eigenvalues EBANDS = -829.13286365
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.24215397 eV
energy without entropy = -143.23243257 energy(sigma->0) = -143.23891350
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 906
total energy-change (2. order) : 0.3342772E-01 (-0.7826718E-03)
number of electron 68.0000061 magnetization 1.9847148
augmentation part 3.2067482 magnetization 0.4117569
Broyden mixing:
rms(total) = 0.33802E+00 rms(broyden)= 0.33794E+00
rms(prec ) = 0.39304E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0321
2.1913 2.1913 1.0868 1.1859 1.1859 0.8673 0.5867 0.5867 0.3117 0.1270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2658.57276462
-Hartree energ DENC = -5133.71875314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.55617156
PAW double counting = 5645.37453185 -5640.21865013
entropy T*S EENTRO = -0.02054316
eigenvalues EBANDS = -828.17373673
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.20872625 eV
energy without entropy = -143.18818309 energy(sigma->0) = -143.20187853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) : 0.1100540E-01 (-0.4468057E-04)
number of electron 68.0000060 magnetization 1.9852953
augmentation part 3.2066806 magnetization 0.4123196
Broyden mixing:
rms(total) = 0.33441E+00 rms(broyden)= 0.33437E+00
rms(prec ) = 0.39082E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9899
2.1268 2.1268 1.0775 1.1998 1.1998 0.7226 0.7226 0.6323 0.4259 0.4259
0.2285
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2658.57276462
-Hartree energ DENC = -5133.68673414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.56240650
PAW double counting = 5645.59141918 -5640.43583681
entropy T*S EENTRO = -0.02287789
eigenvalues EBANDS = -828.19835119
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.19772085 eV
energy without entropy = -143.17484296 energy(sigma->0) = -143.19009488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 954
total energy-change (2. order) :-0.1598674E-02 (-0.2324640E-02)
number of electron 68.0000056 magnetization 1.9986540
augmentation part 3.1995561 magnetization 0.4299984
Broyden mixing:
rms(total) = 0.48193E-01 rms(broyden)= 0.43834E-01
rms(prec ) = 0.54763E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0477
2.2708 2.2708 0.5653 0.9465 0.9465 1.2048 1.2048 0.9052 0.7647 0.6362
0.6362 0.2201
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2658.57276462
-Hartree energ DENC = -5133.66801632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.53696912
PAW double counting = 5649.10683370 -5643.94400604
entropy T*S EENTRO = 0.01784627
eigenvalues EBANDS = -828.24119975
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.19931952 eV
energy without entropy = -143.21716579 energy(sigma->0) = -143.20526828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 894
total energy-change (2. order) :-0.3634080E-01 (-0.2007369E-02)
number of electron 68.0000056 magnetization 2.0007373
augmentation part 3.1985643 magnetization 0.4300364
Broyden mixing:
rms(total) = 0.71908E-01 rms(broyden)= 0.71792E-01
rms(prec ) = 0.85559E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0344
2.3092 2.3092 1.1790 1.1790 1.1670 1.1670 0.5016 0.8235 0.8235 0.7350
0.6095 0.4222 0.2212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2658.57276462
-Hartree energ DENC = -5138.23077994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.59643740
PAW double counting = 5642.12726303 -5636.96438145
entropy T*S EENTRO = 0.00107840
eigenvalues EBANDS = -823.75753127
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.23566032 eV
energy without entropy = -143.23673872 energy(sigma->0) = -143.23601979
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 921
total energy-change (2. order) : 0.1391081E-01 (-0.6801010E-03)
number of electron 68.0000055 magnetization 2.0012352
augmentation part 3.1961225 magnetization 0.4310097
Broyden mixing:
rms(total) = 0.78183E-01 rms(broyden)= 0.77972E-01
rms(prec ) = 0.82761E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9731
2.3093 2.3093 1.1548 1.1548 0.5186 1.1633 1.1633 0.8188 0.8188 0.7567
0.6027 0.4750 0.2210 0.1569
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2658.57276462
-Hartree energ DENC = -5139.39681678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.61863235
PAW double counting = 5636.47153537 -5631.31164600
entropy T*S EENTRO = 0.00774376
eigenvalues EBANDS = -822.60345170
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.22174951 eV
energy without entropy = -143.22949327 energy(sigma->0) = -143.22433076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 993
total energy-change (2. order) : 0.9056806E-02 (-0.1448697E-03)
number of electron 68.0000055 magnetization 2.0013338
augmentation part 3.1966256 magnetization 0.4310278
Broyden mixing:
rms(total) = 0.83698E-01 rms(broyden)= 0.83669E-01
rms(prec ) = 0.89150E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0299
2.3229 2.3229 1.2054 1.1871 1.1871 1.1954 1.1954 0.4541 0.8961 0.5708
0.5708 0.7419 0.7419 0.6361 0.2208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2658.57276462
-Hartree energ DENC = -5139.77219281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.62613369
PAW double counting = 5634.20087371 -5629.04091445
entropy T*S EENTRO = 0.00636498
eigenvalues EBANDS = -822.22521133
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.21269270 eV
energy without entropy = -143.21905768 energy(sigma->0) = -143.21481436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 930
total energy-change (2. order) :-0.1789196E-02 (-0.1174252E-04)
number of electron 68.0000055 magnetization 2.0027345
augmentation part 3.1966039 magnetization 0.4324001
Broyden mixing:
rms(total) = 0.81454E-01 rms(broyden)= 0.81454E-01
rms(prec ) = 0.87087E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0897
1.9880 2.3897 2.3897 1.3231 1.3231 0.4615 1.2022 1.2022 0.7000 0.7000
0.8946 0.7259 0.7259 0.5942 0.5942 0.2208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2658.57276462
-Hartree energ DENC = -5139.76980614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.62590567
PAW double counting = 5634.28568173 -5629.12552322
entropy T*S EENTRO = 0.00620124
eigenvalues EBANDS = -822.22919468
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.21448190 eV
energy without entropy = -143.22068314 energy(sigma->0) = -143.21654898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 876
total energy-change (2. order) :-0.6311196E-02 (-0.1767235E-03)
number of electron 68.0000055 magnetization 2.0031784
augmentation part 3.1975869 magnetization 0.4326283
Broyden mixing:
rms(total) = 0.76449E-01 rms(broyden)= 0.76383E-01
rms(prec ) = 0.85421E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1538
2.5911 2.4241 2.4241 1.5838 1.5838 0.4625 1.1630 1.1630 0.8723 0.8723
0.8480 0.8018 0.8018 0.6258 0.5877 0.5877 0.2208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2658.57276462
-Hartree energ DENC = -5140.17496339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.62741660
PAW double counting = 5634.21688158 -5629.05430726
entropy T*S EENTRO = 0.00293180
eigenvalues EBANDS = -821.83100592
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.22079310 eV
energy without entropy = -143.22372489 energy(sigma->0) = -143.22177036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 873
total energy-change (2. order) :-0.5249231E-02 (-0.5319182E-03)
number of electron 68.0000054 magnetization 2.0030398
augmentation part 3.1961309 magnetization 0.4332408
Broyden mixing:
rms(total) = 0.70925E-01 rms(broyden)= 0.70755E-01
rms(prec ) = 0.74118E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1639
2.9630 2.3917 2.3917 1.7509 1.7509 0.4626 1.1481 1.1481 0.9249 0.9249
0.9583 0.8085 0.8085 0.5737 0.5737 0.6208 0.5290 0.2208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2658.57276462
-Hartree energ DENC = -5140.98554548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.63495865
PAW double counting = 5635.21117524 -5630.04693074
entropy T*S EENTRO = 0.00987485
eigenvalues EBANDS = -821.04182835
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.22604233 eV
energy without entropy = -143.23591717 energy(sigma->0) = -143.22933394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 981
total energy-change (2. order) :-0.7619140E-02 (-0.4763335E-03)
number of electron 68.0000054 magnetization 2.0027769
augmentation part 3.1952802 magnetization 0.4335044
Broyden mixing:
rms(total) = 0.66589E-01 rms(broyden)= 0.66416E-01
rms(prec ) = 0.69229E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1611
3.1964 2.3824 2.3824 1.8524 1.8524 0.4626 1.1520 1.1520 0.9470 0.9470
0.9341 0.8019 0.8019 0.6133 0.6133 0.6248 0.5622 0.5622 0.2208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2658.57276462
-Hartree energ DENC = -5141.64377519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.63931449
PAW double counting = 5634.54514801 -5629.38157546
entropy T*S EENTRO = 0.01591424
eigenvalues EBANDS = -820.40094106
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.23366147 eV
energy without entropy = -143.24957571 energy(sigma->0) = -143.23896621
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 885
total energy-change (2. order) :-0.1250589E-01 (-0.1196351E-02)
number of electron 68.0000055 magnetization 2.0022297
augmentation part 3.1952561 magnetization 0.4333920
Broyden mixing:
rms(total) = 0.31914E-01 rms(broyden)= 0.31325E-01
rms(prec ) = 0.34258E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1926
3.4526 2.3766 2.3766 1.8624 1.8624 0.4627 1.1329 1.1329 1.1618 1.1618
0.8629 0.8629 0.8351 0.8351 0.8242 0.6148 0.6148 0.6194 0.5787 0.2208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2658.57276462
-Hartree energ DENC = -5142.51973048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.63990572
PAW double counting = 5631.13541014 -5625.97172902
entropy T*S EENTRO = 0.02216447
eigenvalues EBANDS = -819.54444170
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.24616736 eV
energy without entropy = -143.26833183 energy(sigma->0) = -143.25355552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 993
total energy-change (2. order) :-0.7024399E-02 (-0.1595697E-03)
number of electron 68.0000055 magnetization 2.0018752
augmentation part 3.1950060 magnetization 0.4330809
Broyden mixing:
rms(total) = 0.21937E-01 rms(broyden)= 0.21671E-01
rms(prec ) = 0.25105E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1362
3.4490 2.3766 2.3766 1.8662 1.8662 1.1274 1.1274 0.4627 1.1616 1.1616
0.8616 0.8616 0.8352 0.8352 0.8242 0.6151 0.6151 0.6194 0.5792 0.2208
0.0188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2658.57276462
-Hartree energ DENC = -5142.72815759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.63647453
PAW double counting = 5631.39392059 -5626.23049349
entropy T*S EENTRO = 0.02401904
eigenvalues EBANDS = -819.34120834
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.25319176 eV
energy without entropy = -143.27721080 energy(sigma->0) = -143.26119811
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 924
total energy-change (2. order) :-0.2821088E-02 (-0.2904246E-03)
number of electron 68.0000056 magnetization 2.0025103
augmentation part 3.1952180 magnetization 0.4338037
Broyden mixing:
rms(total) = 0.26293E-01 rms(broyden)= 0.25976E-01
rms(prec ) = 0.29262E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4271
4.4288 4.4288 2.6211 2.6211 2.2468 2.2468 0.4627 1.0498 1.0498 1.1905
1.1905 0.9015 0.9015 0.9797 0.8281 0.8281 0.6723 0.6723 0.6161 0.6161
0.6226 0.2208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2658.57276462
-Hartree energ DENC = -5142.99442824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.63545491
PAW double counting = 5633.23672436 -5628.07172509
entropy T*S EENTRO = 0.02665262
eigenvalues EBANDS = -819.08094491
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.25601285 eV
energy without entropy = -143.28266547 energy(sigma->0) = -143.26489705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 879
total energy-change (2. order) : 0.2903469E-03 (-0.2132858E-03)
number of electron 68.0000055 magnetization 2.0015011
augmentation part 3.1952834 magnetization 0.4325805
Broyden mixing:
rms(total) = 0.15836E-01 rms(broyden)= 0.15752E-01
rms(prec ) = 0.18489E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4892
4.7807 4.7807 3.2767 3.2767 2.0347 2.0347 1.6497 0.4627 1.1486 1.1486
0.9204 0.9204 1.0952 0.9668 0.9668 0.2208 0.7036 0.7036 0.7342 0.6051
0.6051 0.6190 0.5978
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2658.57276462
-Hartree energ DENC = -5142.88033694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.63744490
PAW double counting = 5632.59345188 -5627.42882762
entropy T*S EENTRO = 0.02313633
eigenvalues EBANDS = -819.19284454
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.25572250 eV
energy without entropy = -143.27885883 energy(sigma->0) = -143.26343461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 918
total energy-change (2. order) : 0.6124002E-02 (-0.5955298E-03)
number of electron 68.0000054 magnetization 2.0003260
augmentation part 3.1955787 magnetization 0.4310421
Broyden mixing:
rms(total) = 0.44765E-01 rms(broyden)= 0.44580E-01
rms(prec ) = 0.46371E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5552
5.1267 5.1267 4.1014 4.1014 1.8746 1.6379 1.6379 1.7104 0.4627 1.1358
1.1358 0.9250 0.9250 0.9465 0.9465 0.2208 0.6944 0.6944 0.6571 0.6571
0.7394 0.6217 0.6217 0.6231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2658.57276462
-Hartree energ DENC = -5143.00297548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.63896255
PAW double counting = 5630.82027444 -5625.65822894
entropy T*S EENTRO = 0.01711841
eigenvalues EBANDS = -819.05700298
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.24959850 eV
energy without entropy = -143.26671691 energy(sigma->0) = -143.25530463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 963
total energy-change (2. order) : 0.3527240E-01 (-0.1411864E-02)
number of electron 68.0000055 magnetization 2.0007559
augmentation part 3.1956367 magnetization 0.4309257
Broyden mixing:
rms(total) = 0.93273E-01 rms(broyden)= 0.93236E-01
rms(prec ) = 0.96312E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5369
5.1984 5.1984 4.0743 4.0743 2.0519 2.0519 0.4627 1.4669 1.4669 1.2167
1.2167 0.9109 0.9109 0.7822 0.7822 0.9217 0.9217 0.2208 0.6909 0.6909
0.7246 0.6048 0.6048 0.6264 0.5504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2658.57276462
-Hartree energ DENC = -5142.85477648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.65148547
PAW double counting = 5626.41024713 -5621.25339564
entropy T*S EENTRO = 0.01197603
eigenvalues EBANDS = -819.17211610
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.21432610 eV
energy without entropy = -143.22630213 energy(sigma->0) = -143.21831811
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1002
total energy-change (2. order) : 0.3503619E-01 (-0.8047289E-03)
number of electron 68.0000055 magnetization 2.0005869
augmentation part 3.1959642 magnetization 0.4304234
Broyden mixing:
rms(total) = 0.11502E+00 rms(broyden)= 0.11499E+00
rms(prec ) = 0.11928E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5006
5.1881 5.1881 4.0917 4.0917 2.0603 2.0603 0.4627 1.4185 1.4185 1.2846
1.2846 0.8637 0.8637 0.8445 0.8445 0.9498 0.9498 0.2208 0.6828 0.6828
0.7011 0.6272 0.6049 0.6049 0.5131 0.5131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2658.57276462
-Hartree energ DENC = -5142.74457282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.66650778
PAW double counting = 5624.79459162 -5619.63921707
entropy T*S EENTRO = 0.00846250
eigenvalues EBANDS = -819.25731543
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.17928991 eV
energy without entropy = -143.18775242 energy(sigma->0) = -143.18211075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 966
total energy-change (2. order) : 0.1907440E-01 (-0.1946291E-03)
number of electron 68.0000055 magnetization 2.0002738
augmentation part 3.1958155 magnetization 0.4300624
Broyden mixing:
rms(total) = 0.12932E+00 rms(broyden)= 0.12931E+00
rms(prec ) = 0.13402E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5169
5.2938 5.2938 3.9646 3.9646 1.4668 2.0509 2.0509 1.5374 1.5374 0.4627
1.2093 1.2093 0.9585 0.9585 0.8562 0.8562 0.9366 0.9366 0.2208 0.7123
0.7123 0.6157 0.6157 0.6661 0.6262 0.6221 0.6221
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2658.57276462
-Hartree energ DENC = -5142.65551270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.67397229
PAW double counting = 5624.33241782 -5619.17769687
entropy T*S EENTRO = 0.00808130
eigenvalues EBANDS = -819.33373086
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.16021552 eV
energy without entropy = -143.16829682 energy(sigma->0) = -143.16290929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 957
total energy-change (2. order) : 0.3463946E-01 (-0.3960680E-03)
number of electron 68.0000055 magnetization 2.0001972
augmentation part 3.1958204 magnetization 0.4299221
Broyden mixing:
rms(total) = 0.14746E+00 rms(broyden)= 0.14746E+00
rms(prec ) = 0.15280E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5388
5.3993 5.3993 3.8535 3.8535 2.9257 1.9443 1.9443 1.6819 1.6819 0.4627
1.1962 1.1962 0.9889 0.9889 0.8876 0.8876 0.9246 0.9246 0.2208 0.7133
0.7133 0.6186 0.6186 0.6985 0.6143 0.6143 0.6264 0.5077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2658.57276462
-Hartree energ DENC = -5142.56025377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.68824451
PAW double counting = 5623.55162803 -5618.39752457
entropy T*S EENTRO = 0.00733286
eigenvalues EBANDS = -819.40725661
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.12557606 eV
energy without entropy = -143.13290892 energy(sigma->0) = -143.12802035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1002
total energy-change (2. order) : 0.8111887E-02 (-0.2910784E-04)
number of electron 68.0000055 magnetization 2.0003651
augmentation part 3.1958199 magnetization 0.4300924
Broyden mixing:
rms(total) = 0.15238E+00 rms(broyden)= 0.15238E+00
rms(prec ) = 0.15789E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5483
6.4592 4.0147 4.0147 3.9365 3.6160 1.9732 1.9732 0.4627 1.6238 1.6238
1.3289 1.3289 1.0659 1.0659 0.9129 0.9129 0.2208 0.8997 0.8997 0.7165
0.7165 0.6804 0.6804 0.7404 0.6268 0.6042 0.6042 0.5987 0.5987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2658.57276462
-Hartree energ DENC = -5142.53772591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.69176273
PAW double counting = 5623.34093589 -5618.18706372
entropy T*S EENTRO = 0.00715315
eigenvalues EBANDS = -819.42477983
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.11746417 eV
energy without entropy = -143.12461733 energy(sigma->0) = -143.11984856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 897
total energy-change (2. order) :-0.2201910E-01 (-0.1220958E-03)
number of electron 68.0000055 magnetization 2.0002725
augmentation part 3.1959497 magnetization 0.4300227
Broyden mixing:
rms(total) = 0.14291E+00 rms(broyden)= 0.14291E+00
rms(prec ) = 0.14797E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6288
9.0152 4.9042 3.9663 3.9663 3.0850 2.1311 1.8226 1.8226 1.4640 1.4640
0.4627 1.3700 1.1092 1.1092 0.9246 0.9246 0.9258 0.9258 0.2208 0.7699
0.7699 0.6913 0.6913 0.7361 0.6214 0.6214 0.6217 0.6217 0.6268 0.4790
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2658.57276462
-Hartree energ DENC = -5142.60757023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.68139959
PAW double counting = 5624.41881838 -5619.26429888
entropy T*S EENTRO = 0.00791100
eigenvalues EBANDS = -819.36799664
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.13948327 eV
energy without entropy = -143.14739427 energy(sigma->0) = -143.14212027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 894
total energy-change (2. order) :-0.6466469E-01 (-0.1710814E-02)
number of electron 68.0000054 magnetization 2.0003289
augmentation part 3.1957626 magnetization 0.4305111
Broyden mixing:
rms(total) = 0.11141E+00 rms(broyden)= 0.11136E+00
rms(prec ) = 0.11494E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6526
10.4664 5.0197 3.9668 3.9668 3.0451 2.1067 1.8155 1.8155 0.4627 1.3924
1.3924 1.4336 1.1623 1.1623 0.9332 0.9332 0.8186 0.8186 0.9318 0.9318
0.2208 0.6972 0.6972 0.7609 0.6244 0.6244 0.6272 0.6101 0.6101 0.5913
0.5913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2658.57276462
-Hartree energ DENC = -5142.82693378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.65412192
PAW double counting = 5626.52659639 -5621.37147692
entropy T*S EENTRO = 0.01262546
eigenvalues EBANDS = -819.19133454
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.20414796 eV
energy without entropy = -143.21677342 energy(sigma->0) = -143.20835645
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 921
total energy-change (2. order) :-0.1534279E-01 (-0.2636780E-03)
number of electron 68.0000054 magnetization 2.0004583
augmentation part 3.1955986 magnetization 0.4308042
Broyden mixing:
rms(total) = 0.98417E-01 rms(broyden)= 0.98396E-01
rms(prec ) = 0.10166E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7105
12.5261 5.0848 3.9666 3.9666 2.9139 2.0923 1.9720 1.9720 1.5941 1.5941
0.4627 1.4161 1.1130 1.1130 0.8907 0.8907 0.9282 0.9282 0.9436 0.9436
0.2208 0.7301 0.7301 0.6620 0.6620 0.7192 0.6152 0.6152 0.6388 0.6388
0.6363 0.5555
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2658.57276462
-Hartree energ DENC = -5142.91458678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.64913009
PAW double counting = 5627.06641945 -5621.91128666
entropy T*S EENTRO = 0.01460791
eigenvalues EBANDS = -819.11602827
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.21949075 eV
energy without entropy = -143.23409866 energy(sigma->0) = -143.22436005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.1050528E-01 (-0.1784441E-03)
number of electron 68.0000054 magnetization 2.0000209
augmentation part 3.1954384 magnetization 0.4305922
Broyden mixing:
rms(total) = 0.87247E-01 rms(broyden)= 0.87226E-01
rms(prec ) = 0.90585E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6534
11.8380 5.1477 3.9694 3.9694 2.9588 2.1028 1.9265 1.9265 1.6110 1.6110
0.4627 1.4384 0.4771 1.1060 1.1060 0.9310 0.9310 0.8688 0.8688 0.9348
0.9348 0.2208 0.7289 0.7289 0.6614 0.6614 0.7375 0.6165 0.6165 0.6357
0.6357 0.6356 0.5614
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2658.57276462
-Hartree energ DENC = -5143.00857665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.64521461
PAW double counting = 5627.77435328 -5622.61879438
entropy T*S EENTRO = 0.01698403
eigenvalues EBANDS = -819.03143042
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.22999602 eV
energy without entropy = -143.24698005 energy(sigma->0) = -143.23565737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 894
total energy-change (2. order) : 0.1153426E-01 (-0.2829419E-03)
number of electron 68.0000054 magnetization 1.9997457
augmentation part 3.1955229 magnetization 0.4302500
Broyden mixing:
rms(total) = 0.99129E-01 rms(broyden)= 0.99116E-01
rms(prec ) = 0.10267E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5945
8.1375 5.1978 4.1403 4.1403 2.7461 3.0574 2.0687 1.9238 1.9238 1.6165
1.6165 0.4627 1.4841 1.1330 1.1330 0.9291 0.9291 0.9201 0.9201 0.9164
0.9164 0.2208 0.7327 0.7327 0.6788 0.6788 0.7336 0.6034 0.6034 0.6336
0.6336 0.6339 0.5699 0.4451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2658.57276462
-Hartree energ DENC = -5142.88804536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.64905883
PAW double counting = 5627.64675499 -5622.49186746
entropy T*S EENTRO = 0.01618666
eigenvalues EBANDS = -819.14280293
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.21846177 eV
energy without entropy = -143.23464843 energy(sigma->0) = -143.22385732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 918
total energy-change (2. order) : 0.9624697E-02 (-0.1229337E-02)
number of electron 68.0000054 magnetization 1.9997061
augmentation part 3.1959094 magnetization 0.4300872
Broyden mixing:
rms(total) = 0.10111E+00 rms(broyden)= 0.10100E+00
rms(prec ) = 0.10426E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5941
5.4358 5.4358 5.3857 4.4673 3.7651 3.0654 2.1949 2.1057 2.1057 1.5804
1.5804 0.4627 1.3790 1.1233 1.1233 0.9997 0.9997 0.9243 0.9243 0.9677
0.9677 0.2208 0.7534 0.7534 0.6425 0.6425 0.6591 0.6591 0.7337 0.6238
0.6238 0.6654 0.6207 0.6207 0.5817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2658.57276462
-Hartree energ DENC = -5142.90511127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.65300758
PAW double counting = 5628.01733503 -5622.86205662
entropy T*S EENTRO = 0.01370493
eigenvalues EBANDS = -819.11797023
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.20883707 eV
energy without entropy = -143.22254201 energy(sigma->0) = -143.21340538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 957
total energy-change (2. order) :-0.3596975E-01 (-0.4167334E-02)
number of electron 68.0000055 magnetization 1.9996740
augmentation part 3.1959673 magnetization 0.4302289
Broyden mixing:
rms(total) = 0.36916E-01 rms(broyden)= 0.36073E-01
rms(prec ) = 0.37485E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5857
5.3366 5.3366 5.6829 4.0511 4.0511 3.2221 2.2459 2.0626 2.0626 1.7817
1.7817 0.4627 1.3689 1.0396 1.0396 1.0898 1.0898 0.9431 0.9431 0.9323
0.9323 0.7967 0.7967 0.2208 0.7253 0.7253 0.7737 0.6658 0.6658 0.6482
0.6482 0.5942 0.5942 0.6336 0.5988 0.5413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2658.57276462
-Hartree energ DENC = -5143.67715920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.64486898
PAW double counting = 5630.59310517 -5625.43255689
entropy T*S EENTRO = 0.01461858
eigenvalues EBANDS = -818.37993697
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.24480682 eV
energy without entropy = -143.25942540 energy(sigma->0) = -143.24967968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 969
total energy-change (2. order) :-0.1068543E-01 (-0.4012880E-03)
number of electron 68.0000055 magnetization 1.9993829
augmentation part 3.1956873 magnetization 0.4296887
Broyden mixing:
rms(total) = 0.27687E-01 rms(broyden)= 0.27531E-01
rms(prec ) = 0.31089E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6173
6.6020 5.6297 5.6297 3.9521 3.9521 3.6795 2.2241 1.9034 1.9034 1.6399
1.6399 0.4627 1.2613 1.2613 1.4386 1.2032 1.2032 0.9934 0.9934 0.9022
0.9022 0.2208 0.7686 0.7686 0.7900 0.7900 0.8382 0.6938 0.6938 0.6289
0.6289 0.6152 0.6152 0.6174 0.6174 0.6243 0.5503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2658.57276462
-Hartree energ DENC = -5143.79502853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.63776521
PAW double counting = 5629.99636230 -5624.83459870
entropy T*S EENTRO = 0.01320734
eigenvalues EBANDS = -818.26545336
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.25549225 eV
energy without entropy = -143.26869959 energy(sigma->0) = -143.25989470
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 918
total energy-change (2. order) : 0.7096974E-02 (-0.6790739E-03)
number of electron 68.0000055 magnetization 1.9993348
augmentation part 3.1963095 magnetization 0.4292480
Broyden mixing:
rms(total) = 0.53591E-01 rms(broyden)= 0.53468E-01
rms(prec ) = 0.60030E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5767
6.6219 5.6147 5.6147 3.9527 3.9527 3.6884 2.2188 1.9086 1.9086 1.6444
1.6444 0.4627 1.2689 1.2689 1.4337 1.2063 1.2063 0.9938 0.9938 0.9028
0.9028 0.0399 0.2208 0.7673 0.7673 0.7925 0.7925 0.8369 0.6938 0.6938
0.6287 0.6287 0.6159 0.6159 0.6171 0.6171 0.6241 0.5509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2658.57276462
-Hartree energ DENC = -5143.68066624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.63986951
PAW double counting = 5630.59923682 -5625.43603938
entropy T*S EENTRO = 0.00686164
eigenvalues EBANDS = -818.36991113
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.24839528 eV
energy without entropy = -143.25525692 energy(sigma->0) = -143.25068249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 1002
total energy-change (2. order) :-0.5951633E-02 (-0.1413147E-03)
number of electron 68.0000055 magnetization 1.9991227
augmentation part 3.1962818 magnetization 0.4293456
Broyden mixing:
rms(total) = 0.41094E-01 rms(broyden)= 0.41073E-01
rms(prec ) = 0.45537E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5839
7.1988 5.5881 5.5881 3.9543 3.9543 3.9749 2.2565 1.8485 1.8485 1.5854
1.5854 1.3055 1.3055 0.4627 1.2417 1.2417 1.3576 0.9908 0.9908 0.9056
0.9056 0.2208 0.6121 0.6121 0.8353 0.8353 0.7757 0.7757 0.7769 0.6821
0.6821 0.6354 0.6354 0.5939 0.5939 0.6242 0.6242 0.6247 0.5416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2658.57276462
-Hartree energ DENC = -5143.67236975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.63433419
PAW double counting = 5630.97676914 -5625.81319994
entropy T*S EENTRO = 0.01003765
eigenvalues EBANDS = -818.38217171
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.25434691 eV
energy without entropy = -143.26438456 energy(sigma->0) = -143.25769279
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 954
total energy-change (2. order) :-0.5326923E-02 (-0.2072454E-03)
number of electron 68.0000055 magnetization 1.9992938
augmentation part 3.1957392 magnetization 0.4300698
Broyden mixing:
rms(total) = 0.16622E-01 rms(broyden)= 0.16472E-01
rms(prec ) = 0.17320E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6046
7.8172 5.3497 5.3497 4.3199 3.9536 3.9536 2.2149 1.9816 1.9816 1.6886
1.6886 1.4733 1.4733 0.4627 1.3512 1.2421 1.2421 1.0157 1.0157 0.9021
0.9021 0.8351 0.8351 0.2208 0.8897 0.8897 0.8751 0.7674 0.7674 0.7006
0.7006 0.6212 0.6212 0.6305 0.6305 0.6284 0.6161 0.6161 0.5674 0.3921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2658.57276462
-Hartree energ DENC = -5143.76853873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.63212769
PAW double counting = 5631.59174987 -5626.42829251
entropy T*S EENTRO = 0.01750736
eigenvalues EBANDS = -818.29648102
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.25967384 eV
energy without entropy = -143.27718119 energy(sigma->0) = -143.26550962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 894
total energy-change (2. order) :-0.7463623E-03 (-0.2915969E-03)
number of electron 68.0000055 magnetization 1.9993163
augmentation part 3.1956539 magnetization 0.4300904
Broyden mixing:
rms(total) = 0.10727E-01 rms(broyden)= 0.10340E-01
rms(prec ) = 0.11281E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5638
7.5982 5.3720 5.3720 3.9534 3.9534 4.1758 2.2234 1.7595 1.7595 1.9343
1.9343 1.3245 1.3245 0.4627 0.5329 1.2537 1.2537 1.3335 1.0141 1.0141
0.8992 0.8992 0.2208 0.7904 0.7904 0.8780 0.8780 0.8986 0.7750 0.7750
0.7102 0.7102 0.6233 0.6233 0.6311 0.6311 0.6319 0.6142 0.6142 0.5686
0.4045
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2658.57276462
-Hartree energ DENC = -5143.86968130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.63373032
PAW double counting = 5632.05028920 -5626.88619759
entropy T*S EENTRO = 0.01854717
eigenvalues EBANDS = -818.19936150
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.26042020 eV
energy without entropy = -143.27896737 energy(sigma->0) = -143.26660259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 939
total energy-change (2. order) :-0.1222603E-02 (-0.3998772E-04)
number of electron 68.0000055 magnetization 1.9993339
augmentation part 3.1956712 magnetization 0.4300779
Broyden mixing:
rms(total) = 0.12140E-01 rms(broyden)= 0.12056E-01
rms(prec ) = 0.13400E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5530
7.6637 5.1248 5.1248 3.9522 3.9522 4.1092 2.2715 1.9579 1.9579 1.4344
1.8624 1.8624 1.3144 1.3144 0.4627 1.2348 1.2348 1.3112 1.0199 1.0199
0.8989 0.8989 0.9951 0.7887 0.7887 0.2208 0.8168 0.8168 0.7624 0.7624
0.7414 0.7414 0.6250 0.6250 0.6408 0.6408 0.6467 0.6103 0.6103 0.5671
0.4204 0.4204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2658.57276462
-Hartree energ DENC = -5143.87803293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.63339749
PAW double counting = 5632.15220823 -5626.98800839
entropy T*S EENTRO = 0.01797551
eigenvalues EBANDS = -818.19143621
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.26164280 eV
energy without entropy = -143.27961831 energy(sigma->0) = -143.26763464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) : 0.8173834E-04 (-0.3813516E-04)
number of electron 68.0000055 magnetization 1.9993321
augmentation part 3.1956847 magnetization 0.4300164
Broyden mixing:
rms(total) = 0.15389E-01 rms(broyden)= 0.15380E-01
rms(prec ) = 0.16953E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5550
7.7082 4.4012 4.4012 4.0243 3.8024 3.8024 3.8981 2.1582 2.1582 2.2717
1.8187 1.8187 1.3514 1.3514 0.4627 1.2035 1.2035 1.2952 1.0200 1.0200
0.9033 0.9033 0.9686 0.7735 0.7735 0.8193 0.8193 0.2208 0.7456 0.7456
0.8424 0.7993 0.6250 0.6250 0.6358 0.6358 0.6372 0.6139 0.6139 0.5663
0.5039 0.5039 0.4184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2658.57276462
-Hartree energ DENC = -5143.85806714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.63351081
PAW double counting = 5632.06440162 -5626.90012840
entropy T*S EENTRO = 0.01705554
eigenvalues EBANDS = -818.21058699
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.26156106 eV
energy without entropy = -143.27861660 energy(sigma->0) = -143.26724624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 948
total energy-change (2. order) :-0.1533983E-04 (-0.3296284E-05)
number of electron 68.0000055 magnetization 1.9993884
augmentation part 3.1956642 magnetization 0.4300993
Broyden mixing:
rms(total) = 0.14272E-01 rms(broyden)= 0.14269E-01
rms(prec ) = 0.15646E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5394
7.7397 3.9993 4.2985 4.2985 4.2258 3.8238 3.8238 2.1320 2.1320 2.3026
1.7642 1.7642 1.3668 1.3668 0.4627 1.4167 1.2167 1.2167 1.0172 1.0172
0.9273 0.9273 0.8955 0.8955 1.0405 0.2208 0.7460 0.7460 0.7539 0.7539
0.7552 0.7552 0.6247 0.6247 0.6392 0.6392 0.6403 0.6223 0.5957 0.5697
0.5836 0.5836 0.4040 0.4040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2658.57276462
-Hartree energ DENC = -5143.85798330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.63343493
PAW double counting = 5632.06521065 -5626.90094470
entropy T*S EENTRO = 0.01741127
eigenvalues EBANDS = -818.21095876
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.26157640 eV
energy without entropy = -143.27898768 energy(sigma->0) = -143.26738016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 828
total energy-change (2. order) : 0.7094968E-03 (-0.2085605E-04)
number of electron 68.0000055 magnetization 1.9992734
augmentation part 3.1957869 magnetization 0.4298768
Broyden mixing:
rms(total) = 0.19798E-01 rms(broyden)= 0.19787E-01
rms(prec ) = 0.22216E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7897
8.4273 8.4273 8.3990 3.9272 3.9272 4.1590 2.8818 2.2646 2.2646 1.9945
1.9945 1.4811 1.4811 1.3553 1.3553 0.1529 1.0239 1.0239 1.0956 1.0956
0.0960 0.9431 0.9431 0.7092 0.7092 0.8236 0.8236 0.7090 0.7090 0.4636
0.4636 0.4433 0.6196 0.6196 0.6658 0.6658 0.6596 0.5643 0.6135 0.6135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2658.57276462
-Hartree energ DENC = -5143.84742739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.63383948
PAW double counting = 5631.91472818 -5626.75032804
entropy T*S EENTRO = 0.01563154
eigenvalues EBANDS = -818.21956416
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.26086691 eV
energy without entropy = -143.27649844 energy(sigma->0) = -143.26607742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) : 0.1430382E-02 (-0.7267973E-03)
number of electron 68.0000055 magnetization 1.9993096
augmentation part 3.1955156 magnetization 0.4301041
Broyden mixing:
rms(total) = 0.15672E-01 rms(broyden)= 0.15250E-01
rms(prec ) = 0.16047E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8634
14.1015 8.3003 6.7668 3.8678 3.8678 4.1945 3.0467 2.3284 2.3284 2.0349
2.0349 1.4945 1.4945 1.3699 1.3699 0.1491 0.9944 0.9944 1.0669 1.0669
0.0958 0.9524 0.9524 0.8060 0.8060 0.8187 0.8187 0.4934 0.4934 0.6932
0.6932 0.6017 0.6017 0.4912 0.4912 0.6416 0.6416 0.6608 0.6256 0.5683
0.5784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2658.57276462
-Hartree energ DENC = -5143.80444906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.63352717
PAW double counting = 5631.60544705 -5626.44111119
entropy T*S EENTRO = 0.01776609
eigenvalues EBANDS = -818.26287009
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.25943652 eV
energy without entropy = -143.27720261 energy(sigma->0) = -143.26535855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 837
total energy-change (2. order) :-0.6849509E-03 (-0.7837283E-04)
number of electron 68.0000055 magnetization 1.9993192
augmentation part 3.1955757 magnetization 0.4300505
Broyden mixing:
rms(total) = 0.18390E-01 rms(broyden)= 0.18303E-01
rms(prec ) = 0.19456E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7272
11.2613 8.4001 4.5635 4.5635 3.4751 3.4751 4.1735 2.2968 2.2968 1.9629
1.9629 0.6072 1.4809 1.4809 1.4071 1.4071 0.1559 1.0086 1.0086 1.0795
1.0795 0.1018 0.9086 0.9086 0.7861 0.7861 0.4852 0.4852 0.8278 0.8278
0.6842 0.6842 0.4450 0.6275 0.6275 0.4835 0.6818 0.6294 0.6294 0.6259
0.5795 0.5795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2658.57276462
-Hartree energ DENC = -5143.80136857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.63355553
PAW double counting = 5631.49716823 -5626.33273397
entropy T*S EENTRO = 0.01686181
eigenvalues EBANDS = -818.26585800
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.26012147 eV
energy without entropy = -143.27698328 energy(sigma->0) = -143.26574208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) : 0.8848596E-03 (-0.4990234E-03)
number of electron 68.0000055 magnetization 1.9993770
augmentation part 3.1956452 magnetization 0.4300576
Broyden mixing:
rms(total) = 0.20230E-01 rms(broyden)= 0.20072E-01
rms(prec ) = 0.21673E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8189
15.7467 8.2668 5.5925 5.5925 4.1651 2.7384 2.7384 2.2860 2.2860 1.9997
1.9997 1.4915 1.4915 1.4069 1.4069 0.7071 0.7071 0.1205 1.0174 1.0174
1.0995 1.0995 0.0916 0.8852 0.8852 0.7576 0.7576 0.8329 0.8329 0.4035
0.4035 0.6818 0.6818 0.6402 0.6402 0.5149 0.5149 0.6824 0.6255 0.6255
0.6280 0.5759 0.5759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2658.57276462
-Hartree energ DENC = -5143.80721148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.63394440
PAW double counting = 5631.63562589 -5626.47121407
entropy T*S EENTRO = 0.01609456
eigenvalues EBANDS = -818.25872942
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.25923661 eV
energy without entropy = -143.27533118 energy(sigma->0) = -143.26460147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 885
total energy-change (2. order) : 0.6418615E-03 (-0.6186546E-03)
number of electron 68.0000055 magnetization 1.9994316
augmentation part 3.1956453 magnetization 0.4302065
Broyden mixing:
rms(total) = 0.16783E-01 rms(broyden)= 0.16310E-01
rms(prec ) = 0.17324E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7779
13.1579 8.3482 6.3473 6.3473 4.1597 2.5533 1.9506 1.9506 2.3291 2.3291
2.0000 2.0000 1.5086 1.5086 1.3850 1.3850 0.1604 1.0057 1.0057 1.0898
1.0898 0.1014 0.8957 0.8957 0.5934 0.5934 0.8263 0.8263 0.8575 0.8575
0.4059 0.4059 0.6825 0.6825 0.6395 0.6395 0.5013 0.5013 0.6789 0.6227
0.6227 0.6272 0.5782 0.5782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2658.57276462
-Hartree energ DENC = -5143.81868587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.63405301
PAW double counting = 5631.70947632 -5626.54512838
entropy T*S EENTRO = 0.01738503
eigenvalues EBANDS = -818.24794837
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.25859475 eV
energy without entropy = -143.27597978 energy(sigma->0) = -143.26438976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 873
total energy-change (2. order) : 0.1869619E-02 (-0.9755670E-03)
number of electron 68.0000055 magnetization 1.9993669
augmentation part 3.1956650 magnetization 0.4301144
Broyden mixing:
rms(total) = 0.21311E-01 rms(broyden)= 0.20657E-01
rms(prec ) = 0.21715E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9555
15.4250 15.4250 6.3783 4.2910 2.6317 1.5023 1.5023 2.3340 2.3340 2.2789
2.0347 2.0347 0.6069 1.4076 1.4076 1.0073 1.0073 1.0365 1.0365 0.1224
0.1976 0.1976 0.4384 0.4384 0.9344 0.9344 0.7789 0.7789 0.7304 0.7304
0.4744 0.6381 0.6381 0.6766 0.6766 0.6855 0.6669 0.5722 0.6136 0.6136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2658.57276462
-Hartree energ DENC = -5143.81839600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.63622126
PAW double counting = 5631.72919320 -5626.56483164
entropy T*S EENTRO = 0.01684698
eigenvalues EBANDS = -818.24801244
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.25672513 eV
energy without entropy = -143.27357211 energy(sigma->0) = -143.26234079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 873
total energy-change (2. order) :-0.4088566E-02 (-0.3265588E-03)
number of electron 68.0000055 magnetization 1.9993572
augmentation part 3.1956134 magnetization 0.4301976
Broyden mixing:
rms(total) = 0.13075E-01 rms(broyden)= 0.12999E-01
rms(prec ) = 0.13635E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9102
14.1978 14.1978 6.2950 3.9396 4.3379 2.5539 2.8299 2.8299 2.0327 2.0327
2.0697 0.5495 0.5495 1.4108 1.4108 0.4164 0.4164 0.8998 0.8998 1.0363
1.0363 0.0567 0.6854 0.6854 0.3813 0.3813 0.7935 0.7935 0.8977 0.8977
0.3658 0.6770 0.6770 0.4830 0.7766 0.6848 0.6848 0.5711 0.6326 0.6243
0.6243
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2658.57276462
-Hartree energ DENC = -5143.83003177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.63326206
PAW double counting = 5631.76888161 -5626.60451267
entropy T*S EENTRO = 0.01847533
eigenvalues EBANDS = -818.23914176
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.26081370 eV
energy without entropy = -143.27928903 energy(sigma->0) = -143.26697214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 876
total energy-change (2. order) :-0.4571508E-03 (-0.8109318E-05)
number of electron 68.0000055 magnetization 1.9993862
augmentation part 3.1956099 magnetization 0.4302280
Broyden mixing:
rms(total) = 0.13793E-01 rms(broyden)= 0.13783E-01
rms(prec ) = 0.14511E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9075
11.9912 11.9912 9.4448 6.3156 4.2855 2.4487 2.6482 2.6482 2.0767 2.0767
2.0944 1.0834 1.0834 1.4177 1.4177 0.3982 0.9531 0.9531 1.0305 1.0305
0.0869 0.0869 0.7761 0.7761 0.8984 0.8984 0.8977 0.6075 0.6075 0.3801
0.3801 0.3613 0.3613 0.6633 0.6633 0.4822 0.6722 0.6722 0.5740 0.6323
0.6246 0.6246
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2658.57276462
-Hartree energ DENC = -5143.82909609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.63316270
PAW double counting = 5631.77676009 -5626.61241575
entropy T*S EENTRO = 0.01824152
eigenvalues EBANDS = -818.24017683
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.26127085 eV
energy without entropy = -143.27951237 energy(sigma->0) = -143.26735136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 810
total energy-change (2. order) :-0.3039735E-03 (-0.2693008E-04)
number of electron 68.0000055 magnetization 1.9994296
augmentation part 3.1956075 magnetization 0.4302946
Broyden mixing:
rms(total) = 0.11304E-01 rms(broyden)= 0.11273E-01
rms(prec ) = 0.11889E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9546
16.7536 10.0797 10.0797 6.3193 4.2690 2.4783 2.6332 2.6332 2.0608 2.0608
2.1666 1.1838 1.1838 1.3896 1.3896 0.2527 0.2189 1.0372 1.0372 0.9162
0.9162 0.1253 0.7554 0.7554 0.9445 0.8832 0.8832 0.2487 0.3225 0.3225
0.4305 0.4305 0.6081 0.6081 0.6753 0.6753 0.6626 0.6626 0.5318 0.6345
0.6345 0.5733 0.6188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2658.57276462
-Hartree energ DENC = -5143.83912724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.63260381
PAW double counting = 5631.75382367 -5626.58940730
entropy T*S EENTRO = 0.01874649
eigenvalues EBANDS = -818.23046776
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.26157482 eV
energy without entropy = -143.28032131 energy(sigma->0) = -143.26782365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 903
total energy-change (2. order) : 0.2418928E-02 (-0.7061064E-03)
number of electron 68.0000055 magnetization 1.9994489
augmentation part 3.1955356 magnetization 0.4303631
Broyden mixing:
rms(total) = 0.12752E-01 rms(broyden)= 0.11944E-01
rms(prec ) = 0.12335E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1593
25.9720 10.5031 10.5031 6.1081 4.3189 2.5438 2.4547 2.4547 2.0965 2.0965
1.2980 1.2980 2.1295 1.4246 1.4246 0.2887 0.2887 0.6345 0.6345 1.0307
1.0307 0.9456 0.9456 0.1465 0.3354 0.3354 0.3105 0.9520 0.8699 0.8699
0.7149 0.7149 0.5972 0.5972 0.6400 0.6400 0.6774 0.6774 0.5489 0.5489
0.5723 0.5723 0.6312 0.6312
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2658.57276462
-Hartree energ DENC = -5143.84399145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.63404542
PAW double counting = 5631.72980066 -5626.56539295
entropy T*S EENTRO = 0.01936955
eigenvalues EBANDS = -818.22524063
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.25915590 eV
energy without entropy = -143.27852545 energy(sigma->0) = -143.26561241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.5210977E-03 (-0.2963479E-03)
number of electron 68.0000055 magnetization 1.9994467
augmentation part 3.1955559 magnetization 0.4303740
Broyden mixing:
rms(total) = 0.13666E-01 rms(broyden)= 0.13107E-01
rms(prec ) = 0.13528E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0763
24.4609 8.7121 8.7121 4.9114 3.2432 3.2432 2.7023 2.7023 1.1588 1.1588
0.6287 1.5282 1.5282 1.3654 1.3654 1.2218 1.2218 0.1082 0.1082 0.9985
0.6386 0.6386 0.7241 0.7241 0.7674 0.7674 0.7163 0.7163 0.2539 0.2975
0.4435 0.4435 0.7105 0.5419 0.5419 0.6514 0.6514 0.5815 0.6331 0.5297
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2658.57276462
-Hartree energ DENC = -5143.84364779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.63399817
PAW double counting = 5631.68064973 -5626.51620044
entropy T*S EENTRO = 0.01937055
eigenvalues EBANDS = -818.22610071
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.25967699 eV
energy without entropy = -143.27904755 energy(sigma->0) = -143.26613384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 61) ---------------------------------------
eigenvalue-minimisations : 876
total energy-change (2. order) :-0.1750338E-02 (-0.3801219E-04)
number of electron 68.0000055 magnetization 1.9996126
augmentation part 3.1956149 magnetization 0.4305631
Broyden mixing:
rms(total) = 0.11224E-01 rms(broyden)= 0.11130E-01
rms(prec ) = 0.11494E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0155
20.6159 9.7798 9.7798 4.8504 2.1523 3.2411 3.2411 2.5952 2.5952 0.8092
1.5566 1.5566 1.3980 1.3980 1.0985 1.0985 0.9245 0.9245 0.1049 0.1049
0.4267 0.4267 1.0074 0.6222 0.6222 0.7654 0.7654 0.2700 0.3128 0.7626
0.7626 0.5508 0.5508 0.5967 0.5967 0.6180 0.6180 0.6482 0.6482 0.6197
0.6197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2658.57276462
-Hartree energ DENC = -5143.87471430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.63349139
PAW double counting = 5631.86700002 -5626.70246934
entropy T*S EENTRO = 0.01969300
eigenvalues EBANDS = -818.19668159
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.26142733 eV
energy without entropy = -143.28112033 energy(sigma->0) = -143.26799166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 62) ---------------------------------------
eigenvalue-minimisations : 813
total energy-change (2. order) : 0.1840360E-05 (-0.1971501E-03)
number of electron 68.0000055 magnetization 1.9996123
augmentation part 3.1954436 magnetization 0.4307161
Broyden mixing:
rms(total) = 0.10734E-01 rms(broyden)= 0.10360E-01
rms(prec ) = 0.11436E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0525
22.9691 8.1615 8.1615 5.2286 5.2858 3.2992 3.2992 2.5866 2.5866 0.7761
1.3202 1.3202 1.6232 1.6232 1.3804 1.3804 0.9086 0.9086 0.1072 0.1072
1.0070 0.6133 0.6133 0.7895 0.7895 0.4186 0.4186 0.2472 0.7664 0.7664
0.2982 0.3456 0.7022 0.7022 0.4307 0.5529 0.5529 0.6842 0.6383 0.6383
0.5817 0.6143
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2658.57276462
-Hartree energ DENC = -5143.90139668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.63485351
PAW double counting = 5631.92300623 -5626.75820324
entropy T*S EENTRO = 0.02198513
eigenvalues EBANDS = -818.17392395
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.26142549 eV
energy without entropy = -143.28341062 energy(sigma->0) = -143.26875387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 63) ---------------------------------------
eigenvalue-minimisations : 915
total energy-change (2. order) :-0.1004821E-02 (-0.7456756E-05)
number of electron 68.0000055 magnetization 1.9995646
augmentation part 3.1954280 magnetization 0.4306664
Broyden mixing:
rms(total) = 0.10005E-01 rms(broyden)= 0.99795E-02
rms(prec ) = 0.11006E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0062
23.6822 7.4792 7.4792 4.7608 5.4986 3.3925 3.3925 2.7783 2.7783 0.7906
1.3355 1.3355 1.6728 1.6728 1.3832 1.3832 0.8796 0.8796 1.0145 0.0238
0.1034 0.1034 0.8351 0.8351 0.5629 0.5629 0.2453 0.2453 0.5928 0.5928
0.3274 0.7613 0.7613 0.7059 0.7059 0.5327 0.5327 0.4883 0.6810 0.5892
0.6289 0.6289 0.6301
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2658.57276462
-Hartree energ DENC = -5143.90146259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.63430451
PAW double counting = 5631.92404310 -5626.75924055
entropy T*S EENTRO = 0.02197282
eigenvalues EBANDS = -818.17430110
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.26243031 eV
energy without entropy = -143.28440314 energy(sigma->0) = -143.26975459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 64) ---------------------------------------
eigenvalue-minimisations : 843
total energy-change (2. order) : 0.5542793E-03 (-0.7820979E-04)
number of electron 68.0000055 magnetization 1.9996273
augmentation part 3.1955106 magnetization 0.4305824
Broyden mixing:
rms(total) = 0.12404E-01 rms(broyden)= 0.12310E-01
rms(prec ) = 0.12711E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9468
19.4203 8.9356 8.9356 5.8510 5.3914 2.7803 2.7803 3.0379 3.0379 0.7438
1.4633 1.4633 1.6184 1.6184 1.2976 1.2976 0.2860 0.8578 0.8578 0.0426
0.1262 0.1262 1.0244 0.8421 0.8421 0.6234 0.6234 0.2572 0.2572 0.5262
0.5262 0.7497 0.7497 0.7161 0.7161 0.5324 0.5324 0.4838 0.4838 0.7022
0.5856 0.6323 0.6323 0.6527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2658.57276462
-Hartree energ DENC = -5143.86711116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.63436353
PAW double counting = 5631.79347957 -5626.62907525
entropy T*S EENTRO = 0.01975802
eigenvalues EBANDS = -818.20554424
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.26187603 eV
energy without entropy = -143.28163405 energy(sigma->0) = -143.26846204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 65) ---------------------------------------
eigenvalue-minimisations : 804
total energy-change (2. order) : 0.4687536E-03 (-0.2668894E-03)
number of electron 68.0000055 magnetization 1.9996586
augmentation part 3.1954851 magnetization 0.4306523
Broyden mixing:
rms(total) = 0.74192E-02 rms(broyden)= 0.69474E-02
rms(prec ) = 0.72375E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8010
13.3236 13.3236 8.8263 3.3410 1.5629 1.5629 2.2113 2.2113 2.3222 2.3222
0.7056 1.5120 1.5120 0.6790 0.6790 1.1043 1.1043 1.1243 1.1243 0.0662
0.0662 0.0741 0.5483 0.5483 1.0136 0.2845 0.2845 0.7506 0.7506 0.8168
0.8168 0.5139 0.5139 0.6176 0.6176 0.5559 0.6556 0.6556 0.6778 0.6588
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2658.57276462
-Hartree energ DENC = -5143.85159292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.63230166
PAW double counting = 5631.60870006 -5626.44436177
entropy T*S EENTRO = 0.02047175
eigenvalues EBANDS = -818.21917956
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.26140728 eV
energy without entropy = -143.28187903 energy(sigma->0) = -143.26823120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 66) ---------------------------------------
eigenvalue-minimisations : 855
total energy-change (2. order) :-0.9361788E-03 (-0.7710801E-04)
number of electron 68.0000055 magnetization 1.9997811
augmentation part 3.1954916 magnetization 0.4307498
Broyden mixing:
rms(total) = 0.52081E-02 rms(broyden)= 0.48340E-02
rms(prec ) = 0.50577E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8638
15.8079 15.8079 4.1150 4.1150 2.3205 3.3580 2.1565 2.1565 2.2966 2.2966
0.4721 0.8892 0.8892 1.5201 1.2398 1.2398 1.2293 1.0985 1.0985 0.8479
0.8479 0.0259 0.0895 0.0895 0.5483 0.5483 0.3011 0.3011 0.8722 0.8722
0.8483 0.6555 0.6555 0.5034 0.5034 0.6660 0.6660 0.6441 0.6441 0.5673
0.6128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2658.57276462
-Hartree energ DENC = -5143.84972391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.63082455
PAW double counting = 5631.63504645 -5626.47077581
entropy T*S EENTRO = 0.02055282
eigenvalues EBANDS = -818.22052106
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.26234346 eV
energy without entropy = -143.28289628 energy(sigma->0) = -143.26919440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 67) ---------------------------------------
eigenvalue-minimisations : 924
total energy-change (2. order) :-0.4363173E-04 (-0.2550732E-03)
number of electron 68.0000055 magnetization 1.9998095
augmentation part 3.1954577 magnetization 0.4308047
Broyden mixing:
rms(total) = 0.48131E-02 rms(broyden)= 0.43799E-02
rms(prec ) = 0.49154E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1284
21.3776 21.3776 4.1894 4.1894 3.0762 3.7307 2.2927 2.2927 2.2102 1.1241
1.1241 1.7345 1.7345 0.3791 1.1235 1.1235 0.8232 0.8232 1.1953 1.1953
0.0220 0.0906 0.0906 0.9645 0.9073 0.9073 0.5066 0.5066 0.3098 0.3098
0.7699 0.7699 0.7539 0.4976 0.4976 0.6401 0.6401 0.6583 0.6583 0.5602
0.6077 0.6077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2658.57276462
-Hartree energ DENC = -5143.86595662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.63113141
PAW double counting = 5631.72270573 -5626.55847555
entropy T*S EENTRO = 0.02125500
eigenvalues EBANDS = -818.20530056
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.26238709 eV
energy without entropy = -143.28364209 energy(sigma->0) = -143.26947209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 68) ---------------------------------------
eigenvalue-minimisations : 882
total energy-change (2. order) :-0.1129829E-03 (-0.8316129E-04)
number of electron 68.0000055 magnetization 1.9998384
augmentation part 3.1954905 magnetization 0.4307798
Broyden mixing:
rms(total) = 0.51819E-02 rms(broyden)= 0.48488E-02
rms(prec ) = 0.50807E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8916
17.4280 10.6724 10.6724 4.0505 2.4672 2.8810 2.4628 2.4628 1.6329 1.6329
1.9714 1.9714 0.6156 1.2758 1.2758 1.1251 1.1251 0.6874 0.6874 0.0312
0.0744 0.0744 1.0083 1.0083 0.5861 0.5861 0.3066 0.3066 0.8613 0.8613
0.9407 0.7540 0.7540 0.6383 0.6383 0.5088 0.5088 0.5302 0.7152 0.6864
0.6163 0.6163 0.6290
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2658.57276462
-Hartree energ DENC = -5143.85875368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.63108135
PAW double counting = 5631.65548416 -5626.49141962
entropy T*S EENTRO = 0.02056599
eigenvalues EBANDS = -818.21171177
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.26250007 eV
energy without entropy = -143.28306606 energy(sigma->0) = -143.26935540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 69) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.1486564E-03 (-0.5479141E-04)
number of electron 68.0000055 magnetization 1.9998526
augmentation part 3.1955051 magnetization 0.4308013
Broyden mixing:
rms(total) = 0.54061E-02 rms(broyden)= 0.51854E-02
rms(prec ) = 0.54467E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8157
12.0830 12.0830 10.6871 3.3132 3.3132 3.3013 2.8915 2.8915 1.8019 1.8019
1.2989 1.8883 1.8883 1.3039 1.3039 0.5109 0.5109 1.1222 1.1222 1.0152
1.0152 0.0350 0.0350 0.6470 0.6470 0.0792 0.9848 0.3031 0.3031 0.8031
0.8031 0.7280 0.7280 0.4826 0.4826 0.6391 0.6391 0.6682 0.6682 0.7052
0.5581 0.5581 0.6229 0.6229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2658.57276462
-Hartree energ DENC = -5143.85888129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.63102606
PAW double counting = 5631.61117236 -5626.44724688
entropy T*S EENTRO = 0.02059314
eigenvalues EBANDS = -818.21156562
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.26264873 eV
energy without entropy = -143.28324187 energy(sigma->0) = -143.26951311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 70) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) :-0.1700445E-03 (-0.2703118E-04)
number of electron 68.0000055 magnetization 1.9998581
augmentation part 3.1955020 magnetization 0.4308072
Broyden mixing:
rms(total) = 0.52373E-02 rms(broyden)= 0.51285E-02
rms(prec ) = 0.53906E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.3816
34.5696 15.2419 5.2871 5.2871 3.6245 2.4986 2.4986 2.7345 0.8386 0.8386
1.6892 1.6892 1.0775 1.0775 0.1474 1.1791 1.1791 1.1605 1.1605 0.0844
0.0844 0.0409 0.7300 0.7300 0.1815 0.3307 0.8344 0.8344 0.8123 0.8123
0.6817 0.6817 0.6141 0.6141 0.6288 0.6288 0.5309 0.5309 0.5418 0.5569
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2658.57276462
-Hartree energ DENC = -5143.86161223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.63095694
PAW double counting = 5631.58788201 -5626.42406356
entropy T*S EENTRO = 0.02060966
eigenvalues EBANDS = -818.20884511
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.26281877 eV
energy without entropy = -143.28342844 energy(sigma->0) = -143.26968866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 71) ---------------------------------------
eigenvalue-minimisations : 882
total energy-change (2. order) :-0.4703054E-04 (-0.3716426E-04)
number of electron 68.0000055 magnetization 1.9998619
augmentation part 3.1954963 magnetization 0.4308243
Broyden mixing:
rms(total) = 0.50833E-02 rms(broyden)= 0.49744E-02
rms(prec ) = 0.53175E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.6617
44.9249 18.2743 5.0825 5.0825 3.6529 2.4868 2.4868 2.7440 1.1968 1.1968
1.8787 1.8787 0.2270 1.2270 1.2270 0.0268 0.1294 0.1294 0.8084 0.8084
0.9125 0.9125 0.1917 0.9059 0.9059 0.8366 0.8366 0.3310 0.3562 0.7701
0.7701 0.6326 0.6326 0.6321 0.6321 0.5534 0.5534 0.5711 0.5711 0.5774
0.5774
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2658.57276462
-Hartree energ DENC = -5143.86772975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.63080637
PAW double counting = 5631.56910489 -5626.40538736
entropy T*S EENTRO = 0.02079603
eigenvalues EBANDS = -818.20270949
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.26286580 eV
energy without entropy = -143.28366184 energy(sigma->0) = -143.26979782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 72) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) : 0.1060537E-03 (-0.5841497E-04)
number of electron 68.0000055 magnetization 1.9998694
augmentation part 3.1954979 magnetization 0.4308300
Broyden mixing:
rms(total) = 0.57595E-02 rms(broyden)= 0.56150E-02
rms(prec ) = 0.59619E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0189
19.4115 8.2155 8.2155 6.5595 6.5595 3.5890 2.3324 2.3324 2.6901 1.4271
1.4271 1.8450 1.8450 0.8204 0.8204 1.1286 1.1286 1.1096 1.1096 0.1181
0.1181 0.0570 0.0570 0.7817 0.7817 0.2541 0.8464 0.8464 0.8131 0.8131
0.3379 0.3725 0.6666 0.6666 0.6237 0.6237 0.5297 0.5297 0.6330 0.6330
0.5618 0.5618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2658.57276462
-Hartree energ DENC = -5143.87262815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.63113681
PAW double counting = 5631.57758709 -5626.41385298
entropy T*S EENTRO = 0.02071109
eigenvalues EBANDS = -818.19796711
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.26275975 eV
energy without entropy = -143.28347084 energy(sigma->0) = -143.26966345
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 73) ---------------------------------------
eigenvalue-minimisations : 897
total energy-change (2. order) :-0.5945535E-05 (-0.5537266E-04)
number of electron 68.0000055 magnetization 1.9998712
augmentation part 3.1954970 magnetization 0.4308338
Broyden mixing:
rms(total) = 0.58041E-02 rms(broyden)= 0.56646E-02
rms(prec ) = 0.60446E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0811
19.6810 11.3690 11.3690 4.8112 4.8112 4.2980 2.5600 2.5600 2.5931 1.5561
1.5561 1.8244 1.8244 0.7546 0.7546 1.0965 1.0965 1.1041 1.1041 0.0678
0.0678 0.0851 0.0851 0.7589 0.7589 0.8386 0.8386 0.2392 0.8256 0.8256
0.3128 0.7156 0.7156 0.4096 0.6098 0.6098 0.6377 0.6377 0.5286 0.5286
0.5886 0.5886 0.4890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2658.57276462
-Hartree energ DENC = -5143.88044698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.63130708
PAW double counting = 5631.58441902 -5626.42064690
entropy T*S EENTRO = 0.02077329
eigenvalues EBANDS = -818.19042471
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.26276570 eV
energy without entropy = -143.28353899 energy(sigma->0) = -143.26969013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 74) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.2163623E-03 (-0.3897931E-05)
number of electron 68.0000055 magnetization 1.9998710
augmentation part 3.1955028 magnetization 0.4308255
Broyden mixing:
rms(total) = 0.54893E-02 rms(broyden)= 0.54697E-02
rms(prec ) = 0.58104E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9765
23.3035 7.9456 7.9456 4.0613 4.5209 3.2790 3.2790 2.6680 2.6680 2.6021
1.8461 1.0682 1.0682 1.4309 1.4309 1.2407 1.1218 1.1218 0.7658 0.7658
0.0387 0.0987 0.0987 0.0201 0.7678 0.7678 0.1974 0.8394 0.8394 0.8079
0.8079 0.3118 0.7138 0.7138 0.5408 0.5408 0.6327 0.6327 0.4965 0.5237
0.6292 0.6292 0.5910 0.5910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2658.57276462
-Hartree energ DENC = -5143.88103577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.63117063
PAW double counting = 5631.58294267 -5626.41916040
entropy T*S EENTRO = 0.02072214
eigenvalues EBANDS = -818.18987484
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.26298206 eV
energy without entropy = -143.28370420 energy(sigma->0) = -143.26988944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 75) ---------------------------------------
eigenvalue-minimisations : 756
total energy-change (2. order) :-0.1861198E-04 (-0.8894191E-07)
number of electron 68.0000055 magnetization 1.9998897
augmentation part 3.1955030 magnetization 0.4308429
Broyden mixing:
rms(total) = 0.54691E-02 rms(broyden)= 0.54682E-02
rms(prec ) = 0.58089E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7490
13.4657 6.1064 6.1064 6.5162 4.2879 4.2879 2.5385 2.4838 1.6717 1.6717
1.8852 1.7827 1.7827 0.7539 0.7539 0.7988 0.7988 0.0587 0.2495 0.2495
0.0290 0.0633 0.1264 1.0748 0.9341 0.9341 0.7080 0.7080 0.3127 0.7362
0.7362 0.7443 0.4806 0.5420 0.5420 0.5617 0.5617 0.6518 0.6518 0.6114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2658.57276462
-Hartree energ DENC = -5143.88092560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.63116823
PAW double counting = 5631.58298318 -5626.41920128
entropy T*S EENTRO = 0.02072490
eigenvalues EBANDS = -818.19000361
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.26300067 eV
energy without entropy = -143.28372557 energy(sigma->0) = -143.26990897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 76) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.1426909E-04 (-0.2337564E-04)
number of electron 68.0000055 magnetization 1.9999278
augmentation part 3.1955173 magnetization 0.4308456
Broyden mixing:
rms(total) = 0.35130E-02 rms(broyden)= 0.34243E-02
rms(prec ) = 0.35519E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7306
13.9751 5.9370 5.9370 6.4102 4.4548 4.4548 2.3119 2.4706 1.6900 1.6900
1.9386 1.7902 1.7902 0.1540 0.8473 0.8473 0.7752 0.7752 0.4011 0.4011
0.0726 0.0726 0.0503 1.0187 1.0187 0.1960 0.7114 0.7114 0.3450 0.6840
0.6840 0.7924 0.7924 0.5386 0.5386 0.4862 0.5935 0.5935 0.6692 0.6692
0.6660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2658.57276462
-Hartree energ DENC = -5143.88715667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.63031024
PAW double counting = 5631.53083755 -5626.36703365
entropy T*S EENTRO = 0.02047551
eigenvalues EBANDS = -818.18267289
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.26298640 eV
energy without entropy = -143.28346191 energy(sigma->0) = -143.26981157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 77) ---------------------------------------
eigenvalue-minimisations : 906
total energy-change (2. order) :-0.1439430E-03 (-0.1007824E-04)
number of electron 68.0000055 magnetization 1.9999725
augmentation part 3.1954903 magnetization 0.4308913
Broyden mixing:
rms(total) = 0.36216E-02 rms(broyden)= 0.36109E-02
rms(prec ) = 0.37575E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7147
13.7368 7.4354 6.2039 6.2039 4.0427 4.0427 1.0925 2.4653 1.4777 1.4777
1.9640 1.8708 1.8708 0.2741 1.2572 1.2572 0.0325 0.0677 0.2195 0.2195
0.8139 0.8139 1.1059 1.1059 0.3228 0.3228 0.7573 0.7573 0.8136 0.8136
0.6054 0.6054 0.5078 0.5078 0.4854 0.7293 0.6123 0.6123 0.5874 0.5874
0.6683 0.6683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2658.57276462
-Hartree energ DENC = -5143.89720225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.63081079
PAW double counting = 5631.54545097 -5626.38165671
entropy T*S EENTRO = 0.02051884
eigenvalues EBANDS = -818.17330548
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.26313034 eV
energy without entropy = -143.28364918 energy(sigma->0) = -143.26996996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 78) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.1469630E-03 (-0.2404408E-04)
number of electron 68.0000055 magnetization 1.9999883
augmentation part 3.1954551 magnetization 0.4309092
Broyden mixing:
rms(total) = 0.50891E-02 rms(broyden)= 0.50304E-02
rms(prec ) = 0.52414E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7303
14.3299 6.8952 6.8952 5.7489 4.1104 4.1104 2.5946 2.5946 2.5075 1.3593
1.3593 0.7121 1.9282 0.3032 1.4605 1.4605 0.8349 0.8349 0.0290 0.0677
0.2143 0.2143 1.0579 0.9608 0.9608 0.3436 0.3436 0.8882 0.8882 0.6395
0.6395 0.6790 0.6790 0.3865 0.6631 0.6631 0.5261 0.5261 0.4887 0.6560
0.6560 0.5968 0.5968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2658.57276462
-Hartree energ DENC = -5143.90418172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.63174669
PAW double counting = 5631.51784055 -5626.35410708
entropy T*S EENTRO = 0.02045787
eigenvalues EBANDS = -818.16699318
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.26298338 eV
energy without entropy = -143.28344125 energy(sigma->0) = -143.26980267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 79) ---------------------------------------
eigenvalue-minimisations : 831
total energy-change (2. order) :-0.5806901E-04 (-0.5903996E-05)
number of electron 68.0000055 magnetization 1.9999897
augmentation part 3.1954441 magnetization 0.4309244
Broyden mixing:
rms(total) = 0.50388E-02 rms(broyden)= 0.50219E-02
rms(prec ) = 0.53020E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6891
12.7619 7.3985 7.3985 5.4362 3.6438 3.6438 2.0095 2.7163 2.7163 2.3156
1.3111 1.3111 1.9121 1.4740 1.4740 0.2122 0.8306 0.8306 0.0363 0.0363
0.2901 0.2901 0.1266 1.0846 1.0071 1.0071 0.6804 0.6804 0.8608 0.8608
0.3190 0.6790 0.6790 0.4177 0.4177 0.6641 0.6641 0.5451 0.5451 0.6623
0.6623 0.5844 0.5844 0.5379
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2658.57276462
-Hartree energ DENC = -5143.90596598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.63184148
PAW double counting = 5631.49844072 -5626.33474288
entropy T*S EENTRO = 0.02065487
eigenvalues EBANDS = -818.16552316
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.26304145 eV
energy without entropy = -143.28369632 energy(sigma->0) = -143.26992641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 80) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.1288622E-04 (-0.1309984E-06)
number of electron 68.0000055 magnetization 1.9999970
augmentation part 3.1954403 magnetization 0.4309330
Broyden mixing:
rms(total) = 0.49449E-02 rms(broyden)= 0.49438E-02
rms(prec ) = 0.52238E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7898
14.4049 14.4049 5.6476 3.4961 3.4961 4.2184 2.5184 0.8584 0.8584 1.7294
1.3616 1.3616 1.3776 1.3776 1.1114 1.1114 0.1135 0.1135 0.0122 0.3045
0.3045 0.1319 0.8892 0.8892 0.4725 0.4725 0.8932 0.7009 0.7009 0.3438
0.4453 0.4453 0.6186 0.6186 0.7802 0.7346 0.6259 0.6259 0.5444 0.4786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2658.57276462
-Hartree energ DENC = -5143.90603937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.63181484
PAW double counting = 5631.49657044 -5626.33287736
entropy T*S EENTRO = 0.02066808
eigenvalues EBANDS = -818.16544447
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.26305434 eV
energy without entropy = -143.28372242 energy(sigma->0) = -143.26994370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 81) ---------------------------------------
eigenvalue-minimisations : 723
total energy-change (2. order) :-0.1751889E-04 (-0.4416412E-07)
number of electron 68.0000055 magnetization 1.9999899
augmentation part 3.1954329 magnetization 0.4309343
Broyden mixing:
rms(total) = 0.48129E-02 rms(broyden)= 0.48127E-02
rms(prec ) = 0.51414E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7336
13.7635 13.7635 4.5864 4.5864 3.7102 3.7102 2.5026 0.9077 0.9077 0.6033
1.7250 1.1350 1.1350 1.3993 1.3993 1.3369 1.3369 0.1378 0.1378 0.0185
0.2854 0.2854 0.1061 0.8742 0.8742 0.8828 0.7917 0.7917 0.3727 0.3727
0.3475 0.6676 0.6676 0.7802 0.5963 0.5963 0.7180 0.6750 0.4777 0.5671
0.5436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2658.57276462
-Hartree energ DENC = -5143.90640839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.63177148
PAW double counting = 5631.49857774 -5626.33487568
entropy T*S EENTRO = 0.02078636
eigenvalues EBANDS = -818.16517687
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.26307186 eV
energy without entropy = -143.28385822 energy(sigma->0) = -143.27000064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 82) ---------------------------------------
eigenvalue-minimisations : 810
total energy-change (2. order) :-0.9455085E-05 (-0.2281789E-05)
number of electron 68.0000055 magnetization 1.9999899
augmentation part 3.1954329 magnetization 0.4309343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.87949264
Ewald energy TEWEN = 2658.57276462
-Hartree energ DENC = -5143.90745180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.63159413
PAW double counting = 5631.48768812 -5626.32399705
entropy T*S EENTRO = 0.02079781
eigenvalues EBANDS = -818.16396603
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.26308131 eV
energy without entropy = -143.28387912 energy(sigma->0) = -143.27001391
--------------------------------------------------------------------------------------------------------
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 -93.4561 2 -79.9854 3 -79.9257 4 -79.8562 5 -81.9062
6 -40.0261 7 -41.4455 8 -41.5213 9 -41.4021 10 -41.2242
11 -41.2547 12 -41.3869 13 -41.4269 14 -41.3347 15 -41.1481
16 -41.1630 17 -41.2814 18 -41.2822 19 -41.0042 20 -40.7982
21 -41.6041 22 -59.4163 23 -57.9539 24 -59.3376 25 -57.8752
26 -59.2137 27 -57.7375
E-fermi : -5.8049 XC(G=0): -1.6213 alpha+bet : -0.7850
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
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3 -24.4099 1.00000
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5 -18.2406 1.00000
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spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0909 1.00000
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3 -24.4003 1.00000
4 -20.6648 1.00000
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31 -6.2920 1.00154
32 -6.1738 1.01277
33 -5.9418 0.95440
34 -5.6723 0.05377
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k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
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3 -24.4003 1.00000
4 -20.6648 1.00000
5 -18.2393 1.00000
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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3 -24.4003 1.00000
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31 -6.2923 1.00152
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k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
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
19.601 27.353 0.005 0.002 0.010 0.009 0.003 0.019
27.353 38.178 0.006 0.002 0.014 0.012 0.004 0.027
0.005 0.006 4.349 -0.000 -0.002 8.113 -0.000 -0.003
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0.009 0.012 8.113 -0.000 -0.003 15.144 -0.001 -0.006
0.003 0.004 -0.000 8.115 0.001 -0.001 15.149 0.002
0.019 0.027 -0.003 0.001 8.110 -0.006 0.002 15.140
pseudopotential strength for first ion, spin component: 2
19.601 27.354 0.005 0.002 0.010 0.009 0.003 0.019
27.354 38.178 0.006 0.002 0.014 0.012 0.004 0.027
0.005 0.006 4.349 -0.000 -0.002 8.113 -0.000 -0.003
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0.019 0.027 -0.003 0.001 8.110 -0.006 0.002 15.140
total augmentation occupancy for first ion, spin component: 1
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0.702 -0.517 5.198 0.029 -0.642 -1.633 0.001 0.297
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total augmentation occupancy for first ion, spin component: 2
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------------------------ 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 49.29401 1030.67726 1578.59906 -889.93452 244.39005 -13.58491
Hartree 963.69488 1873.70597 2306.72768 -673.67231 171.52458 -24.70577
E(xc) -272.37802 -272.31332 -272.20801 -0.41536 0.20102 0.08089
Local -1737.05236 -3630.47858 -4590.52268 1532.48862 -409.00434 37.45520
n-local -129.56870 -132.67209 -126.95243 -6.61249 1.70933 -0.09495
augment 21.00340 22.15132 19.08663 3.17950 -0.37858 0.16048
Kinetic 1091.32437 1096.90988 1071.36014 34.97077 -8.52450 0.57685
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.8029171 -3.1400630 -5.0301075 0.0042152 -0.0824434 -0.1122156
in kB -3.8170263 -2.4955048 -3.9975815 0.0033500 -0.0655203 -0.0891812
external PRESSURE = -3.4367042 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
-----------------------------------------------------------------------------------------------
0.110E+03 0.798E+02 -.275E+02 -.112E+03 -.810E+02 0.269E+02 0.265E+01 0.125E+01 0.590E+00 -.437E-02 -.506E-02 -.346E-02
-.885E+02 -.545E+02 0.808E+02 0.119E+03 0.657E+02 -.838E+02 -.301E+02 -.111E+02 0.308E+01 0.245E-02 0.437E-02 -.904E-02
-.934E+02 0.288E+02 -.157E+03 0.122E+03 -.364E+02 0.175E+03 -.284E+02 0.760E+01 -.184E+02 0.177E-02 0.505E-02 0.556E-02
-.548E+02 0.113E+03 -.176E+03 0.672E+02 -.114E+03 0.208E+03 -.125E+02 0.113E+01 -.315E+02 0.118E-01 -.617E-02 -.348E-02
-.629E+02 -.367E+02 0.920E+01 0.628E+02 0.365E+02 -.920E+01 0.112E+00 0.102E+00 0.464E-02 0.145E-02 0.360E-02 -.149E-02
0.592E+02 0.384E+02 -.726E+01 -.620E+02 -.398E+02 0.734E+01 0.273E+01 0.141E+01 -.809E-01 -.203E-02 -.129E-02 -.341E-03
0.249E+02 0.562E+02 0.595E+02 -.251E+02 -.605E+02 -.629E+02 0.279E+00 0.439E+01 0.341E+01 -.814E-03 -.551E-03 -.155E-02
0.850E+02 -.350E+01 -.947E+01 -.900E+02 0.385E+01 0.120E+02 0.495E+01 -.354E+00 -.250E+01 -.215E-02 0.366E-03 -.539E-03
0.489E+02 -.237E+02 0.533E+02 -.528E+02 0.246E+02 -.571E+02 0.387E+01 -.862E+00 0.375E+01 -.535E-03 0.655E-03 -.718E-03
-.511E+02 -.151E+02 0.492E+02 0.560E+02 0.147E+02 -.518E+02 -.486E+01 0.366E+00 0.259E+01 0.102E-02 0.840E-03 -.847E-03
0.451E+01 -.713E+02 -.142E+02 -.429E+01 0.757E+02 0.174E+02 -.227E+00 -.441E+01 -.328E+01 0.159E-03 0.141E-02 -.488E-03
0.145E+02 -.702E+02 0.324E+02 -.143E+02 0.742E+02 -.363E+02 -.271E+00 -.401E+01 0.384E+01 -.728E-03 0.256E-02 -.320E-03
0.850E+02 0.974E+01 -.113E+02 -.902E+02 -.117E+02 0.113E+02 0.516E+01 0.195E+01 0.723E-02 -.265E-02 0.627E-03 0.521E-03
0.414E+02 -.563E+02 -.304E+02 -.449E+02 0.604E+02 0.318E+02 0.341E+01 -.404E+01 -.136E+01 -.379E-03 0.917E-03 0.808E-03
-.577E+02 -.396E+02 -.234E+02 0.629E+02 0.416E+02 0.235E+02 -.516E+01 -.199E+01 -.681E-01 0.907E-03 0.128E-02 0.996E-03
0.781E+01 0.301E+02 -.628E+02 -.812E+01 -.340E+02 0.667E+02 0.308E+00 0.391E+01 -.387E+01 -.172E-03 0.561E-03 0.162E-02
0.220E+02 0.811E+02 0.958E+01 -.240E+02 -.862E+02 -.941E+01 0.227E+01 0.508E+01 -.124E+00 0.935E-03 -.161E-02 -.760E-03
0.681E+00 0.398E+01 0.766E+02 -.202E+01 -.169E+01 -.816E+02 0.124E+01 -.228E+01 0.497E+01 0.156E-02 -.913E-03 -.138E-02
-.454E+02 0.433E+02 0.441E+02 0.472E+02 -.459E+02 -.472E+02 -.197E+01 0.315E+01 0.354E+01 0.100E-02 -.922E-04 0.575E-04
-.423E+02 0.361E+02 -.528E+02 0.434E+02 -.378E+02 0.567E+02 -.115E+01 0.215E+01 -.453E+01 0.145E-02 -.303E-03 -.531E-03
-.576E+02 -.457E+02 0.753E+01 0.609E+02 0.535E+02 -.806E+01 -.256E+01 -.595E+01 0.352E+00 0.179E-02 0.312E-03 -.403E-03
0.151E+03 0.200E+02 0.119E+03 -.155E+03 -.190E+02 -.124E+03 0.470E+01 -.966E+00 0.458E+01 -.617E-02 0.304E-02 -.716E-02
0.248E+02 -.122E+03 0.118E+03 -.243E+02 0.122E+03 -.118E+03 -.505E+00 -.221E+00 -.145E+00 0.833E-04 0.452E-02 -.435E-02
0.132E+03 -.112E+03 -.371E+02 -.136E+03 0.117E+03 0.388E+02 0.406E+01 -.492E+01 -.165E+01 -.822E-02 0.105E-01 0.559E-02
0.972E+01 -.909E+02 -.139E+03 -.919E+01 0.906E+02 0.140E+03 -.528E+00 0.261E+00 -.246E+00 -.419E-03 0.562E-02 0.630E-02
-.378E+02 0.149E+03 0.106E+03 0.411E+02 -.153E+03 -.111E+03 -.277E+01 0.407E+01 0.485E+01 0.961E-02 -.645E-02 -.668E-02
-.173E+03 0.582E+02 0.149E+02 0.172E+03 -.592E+02 -.143E+02 -.762E+00 -.225E+01 -.215E+00 0.776E-02 -.103E-02 -.181E-02
-----------------------------------------------------------------------------------------------
0.560E+02 0.659E+01 0.324E+02 -.568E-13 -.995E-13 -.604E-13 -.560E+02 -.658E+01 -.323E+02 0.151E-01 0.228E-01 -.239E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.31395 5.68553 6.07806 -0.055540 0.012410 -0.003847
5.43045 6.51807 4.65668 0.002671 0.005673 0.018894
5.47686 6.65674 7.39498 0.009677 -0.000049 -0.010145
6.57111 4.65172 6.21653 -0.064606 -0.005059 0.011780
10.60533 8.99010 4.97053 0.000592 -0.001728 0.006218
3.97987 5.01226 6.10560 -0.000230 0.009818 -0.000352
4.33390 5.85823 3.02221 0.005281 -0.005339 0.000148
3.40639 6.80455 4.20848 -0.005722 -0.005231 -0.001562
3.88326 8.15361 2.15415 -0.000204 -0.000427 0.000693
5.63567 7.91080 2.38714 -0.003686 0.003035 0.002773
4.70681 8.87024 3.56672 -0.004757 -0.002445 -0.000055
4.60032 8.49114 6.96093 -0.004010 0.001306 0.000220
3.51404 7.29520 7.72014 0.005611 0.000231 -0.004984
4.19301 9.06779 9.35480 -0.002308 0.001122 0.000957
5.91124 8.65636 9.10062 0.003182 0.001487 0.000740
4.81715 7.47366 9.86306 0.001407 0.002179 -0.004521
6.69671 2.86458 5.17855 0.245233 0.019056 0.048182
6.88309 4.32776 4.17483 -0.095399 0.013122 -0.026068
9.09799 3.19926 4.52219 -0.088879 0.527083 0.359763
8.92560 3.41169 6.29682 -0.056515 0.432865 -0.583039
9.07780 4.83708 5.24203 0.753704 1.871450 -0.176561
4.38440 6.73028 3.69910 -0.003583 0.009909 -0.006586
4.67005 7.99154 2.90661 0.002530 0.001190 -0.002715
4.54666 7.69464 7.72598 -0.008909 0.009312 0.011156
4.88791 8.25557 9.09325 -0.003072 -0.003558 0.000005
7.13887 3.87815 5.14982 0.521734 0.363253 -0.009196
8.67177 3.87997 5.30639 -1.154203 -3.260667 0.368101
-----------------------------------------------------------------------------------
total drift: 0.000719 0.029734 0.023421
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -143.2630813112 eV
energy without entropy= -143.2838791223 energy(sigma->0) = -143.27001391
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.659 0.974 0.398 2.030
2 1.241 2.933 0.012 4.185
3 1.244 2.929 0.012 4.185
4 1.241 2.938 0.012 4.190
5 1.333 2.484 0.000 3.818
6 0.152 0.001 0.000 0.153
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 0.165 0.002 0.000 0.167
11 0.165 0.002 0.000 0.167
12 0.167 0.002 0.000 0.169
13 0.167 0.002 0.000 0.169
14 0.164 0.002 0.000 0.166
15 0.165 0.002 0.000 0.167
16 0.165 0.002 0.000 0.167
17 0.167 0.002 0.000 0.169
18 0.168 0.002 0.000 0.170
19 0.160 0.002 0.000 0.162
20 0.160 0.002 0.000 0.162
21 0.177 0.003 0.000 0.180
22 0.665 1.430 0.045 2.139
23 0.674 1.509 0.025 2.208
24 0.664 1.431 0.045 2.140
25 0.674 1.509 0.025 2.208
26 0.664 1.421 0.044 2.129
27 0.675 1.505 0.025 2.205
--------------------------------------------------
tot 12.37 21.09 0.64 34.11
magnetization (x)
# of ion s p d tot
------------------------------------------
1 -0.000 -0.000 0.000 -0.000
2 0.000 0.005 -0.000 0.005
3 0.000 0.008 -0.000 0.008
4 0.000 0.005 -0.000 0.005
5 0.022 1.276 0.000 1.298
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 0.000 0.000 0.000 0.000
18 0.000 -0.000 0.000 0.000
19 0.000 0.000 0.000 0.000
20 0.000 0.000 0.000 0.000
21 0.000 0.000 0.000 0.000
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 -0.000 0.000 0.000 0.000
27 0.000 0.000 0.000 0.000
--------------------------------------------------
tot 0.02 1.29 0.00 1.32
total amount of memory used by VASP MPI-rank0 222758. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 2268. 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): 506.417
User time (sec): 377.452
System time (sec): 128.966
Elapsed time (sec): 512.532
Maximum memory used (kb): 790460.
Average memory used (kb): N/A
Minor page faults: 486434
Major page faults: 0
Voluntary context switches: 68876