iterations/neb0_image05_iter238_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 07:36:24
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
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 Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
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 = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (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!!)
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 0.473 0.254 0.491- 6 1.64 5 1.64
2 0.574 0.503 0.511- 8 1.65 6 1.65
3 0.270 0.365 0.629- 5 1.63 7 1.65
4 0.172 0.603 0.529- 18 0.98 7 1.66
5 0.326 0.229 0.560- 9 1.49 10 1.49 3 1.63 1 1.64
6 0.607 0.346 0.470- 12 1.49 11 1.50 1 1.64 2 1.65
7 0.236 0.524 0.660- 13 1.49 14 1.49 3 1.65 4 1.66
8 0.572 0.657 0.451- 15 1.49 16 1.50 17 1.51 2 1.65
9 0.338 0.124 0.664- 5 1.49
10 0.232 0.184 0.453- 5 1.49
11 0.648 0.338 0.327- 6 1.50
12 0.713 0.294 0.559- 6 1.49
13 0.137 0.528 0.770- 7 1.49
14 0.364 0.592 0.694- 7 1.49
15 0.503 0.744 0.550- 8 1.49
16 0.492 0.655 0.324- 8 1.50
17 0.712 0.708 0.425- 8 1.51
18 0.241 0.626 0.462- 4 0.98
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic 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 : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.472762240 0.254089540 0.490951180
0.574276910 0.503145080 0.511136760
0.270009840 0.365216010 0.629116100
0.172297670 0.603232610 0.529138630
0.325719800 0.229143590 0.559668610
0.606730180 0.346130550 0.470260050
0.236476210 0.523658730 0.660421690
0.572160970 0.656722440 0.451181830
0.338469070 0.123753340 0.664227770
0.232120120 0.183589930 0.452910440
0.647739400 0.337542130 0.326742530
0.713319440 0.293788040 0.559466550
0.136655000 0.527557120 0.770473270
0.364162450 0.592462470 0.693889630
0.502791050 0.743850680 0.550082460
0.492108940 0.654580380 0.323868170
0.711740530 0.707691800 0.425330810
0.240546200 0.626363600 0.462191700
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.050000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000
Length of vectors
0.050000000 0.050000000 0.050000000
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 8 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.500000 0.000000 1.000000
0.000000 0.500000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
0.500000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.050000 0.000000 0.000000 1.000000
0.000000 0.050000 0.000000 1.000000
0.000000 0.000000 0.050000 1.000000
0.050000 0.050000 0.000000 1.000000
0.000000 0.050000 0.050000 1.000000
0.050000 0.000000 0.050000 1.000000
0.050000 0.050000 0.050000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 35
number of dos NEDOS = 301 number of ions NIONS = 18
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 125000
max r-space proj IRMAX = 1427 max aug-charges IRDMAX= 4378
dimension x,y,z NGX = 50 NGY = 50 NGZ = 50
dimension x,y,z NGXF= 100 NGYF= 100 NGZF= 100
support grid NGXF= 100 NGYF= 100 NGZF= 100
ions per type = 4 4 10
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 = 1 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. 16.31 16.31 16.31*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.229E-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 = 16.00 28.09 1.00
Ionic Valenz
ZVAL = 6.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.73 1.11 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 50.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.71E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 55.56 374.91
Fermi-wavevector in a.u.,A,eV,Ry = 0.603112 1.139717 4.949043 0.363744
Thomas-Fermi vector in A = 1.655972
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
non-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 10
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 : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.05000000 0.00000000 0.00000000 0.125
0.00000000 0.05000000 0.00000000 0.125
0.00000000 0.00000000 0.05000000 0.125
0.05000000 0.05000000 0.00000000 0.125
0.00000000 0.05000000 0.05000000 0.125
0.05000000 0.00000000 0.05000000 0.125
0.05000000 0.05000000 0.05000000 0.125
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.50000000 0.00000000 0.00000000 0.125
0.00000000 0.50000000 0.00000000 0.125
0.00000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.00000000 0.125
0.00000000 0.50000000 0.50000000 0.125
0.50000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.47276224 0.25408954 0.49095118
0.57427691 0.50314508 0.51113676
0.27000984 0.36521601 0.62911610
0.17229767 0.60323261 0.52913863
0.32571980 0.22914359 0.55966861
0.60673018 0.34613055 0.47026005
0.23647621 0.52365873 0.66042169
0.57216097 0.65672244 0.45118183
0.33846907 0.12375334 0.66422777
0.23212012 0.18358993 0.45291044
0.64773940 0.33754213 0.32674253
0.71331944 0.29378804 0.55946655
0.13665500 0.52755712 0.77047327
0.36416245 0.59246247 0.69388963
0.50279105 0.74385068 0.55008246
0.49210894 0.65458038 0.32386817
0.71174053 0.70769180 0.42533081
0.24054620 0.62636360 0.46219170
position of ions in cartesian coordinates (Angst):
4.72762240 2.54089540 4.90951180
5.74276910 5.03145080 5.11136760
2.70009840 3.65216010 6.29116100
1.72297670 6.03232610 5.29138630
3.25719800 2.29143590 5.59668610
6.06730180 3.46130550 4.70260050
2.36476210 5.23658730 6.60421690
5.72160970 6.56722440 4.51181830
3.38469070 1.23753340 6.64227770
2.32120120 1.83589930 4.52910440
6.47739400 3.37542130 3.26742530
7.13319440 2.93788040 5.59466550
1.36655000 5.27557120 7.70473270
3.64162450 5.92462470 6.93889630
5.02791050 7.43850680 5.50082460
4.92108940 6.54580380 3.23868170
7.11740530 7.07691800 4.25330810
2.40546200 6.26363600 4.62191700
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
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 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 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 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1346
Maximum index for augmentation-charges 4068 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3671731E+03 (-0.1429611E+04)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.71058458
-Hartree energ DENC = -2705.74248787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83910977
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00495985
eigenvalues EBANDS = -269.36389264
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.17309168 eV
energy without entropy = 367.16813183 energy(sigma->0) = 367.17143840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 845
total energy-change (2. order) :-0.3634762E+03 (-0.3486828E+03)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.71058458
-Hartree energ DENC = -2705.74248787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83910977
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00323842
eigenvalues EBANDS = -632.83841949
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.69684340 eV
energy without entropy = 3.69360498 energy(sigma->0) = 3.69576393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.9920370E+02 (-0.9885612E+02)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.71058458
-Hartree energ DENC = -2705.74248787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83910977
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01568954
eigenvalues EBANDS = -732.05457183
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.50685783 eV
energy without entropy = -95.52254736 energy(sigma->0) = -95.51208767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4543383E+01 (-0.4531899E+01)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.71058458
-Hartree energ DENC = -2705.74248787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83910977
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01960003
eigenvalues EBANDS = -736.60186498
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.05024048 eV
energy without entropy = -100.06984051 energy(sigma->0) = -100.05677382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8919170E-01 (-0.8914789E-01)
number of electron 49.9999975 magnetization
augmentation part 2.6669188 magnetization
Broyden mixing:
rms(total) = 0.22115E+01 rms(broyden)= 0.22104E+01
rms(prec ) = 0.27209E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.71058458
-Hartree energ DENC = -2705.74248787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83910977
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01929336
eigenvalues EBANDS = -736.69075001
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.13943218 eV
energy without entropy = -100.15872554 energy(sigma->0) = -100.14586330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8552725E+01 (-0.3105928E+01)
number of electron 49.9999977 magnetization
augmentation part 2.1005952 magnetization
Broyden mixing:
rms(total) = 0.11633E+01 rms(broyden)= 0.11629E+01
rms(prec ) = 0.12966E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1621
1.1621
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.71058458
-Hartree energ DENC = -2808.04639392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.56613010
PAW double counting = 3092.31850558 -3030.71510494
entropy T*S EENTRO = 0.02463384
eigenvalues EBANDS = -631.08021333
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.58670690 eV
energy without entropy = -91.61134074 energy(sigma->0) = -91.59491818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8105255E+00 (-0.1750325E+00)
number of electron 49.9999976 magnetization
augmentation part 2.0178034 magnetization
Broyden mixing:
rms(total) = 0.48170E+00 rms(broyden)= 0.48164E+00
rms(prec ) = 0.58737E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2629
1.1335 1.3923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.71058458
-Hartree energ DENC = -2833.51794643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.60833979
PAW double counting = 4682.77200399 -4621.25961008
entropy T*S EENTRO = 0.02045510
eigenvalues EBANDS = -606.74515955
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.77618140 eV
energy without entropy = -90.79663650 energy(sigma->0) = -90.78299977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3749269E+00 (-0.5480362E-01)
number of electron 49.9999977 magnetization
augmentation part 2.0403606 magnetization
Broyden mixing:
rms(total) = 0.16575E+00 rms(broyden)= 0.16573E+00
rms(prec ) = 0.22655E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4660
2.2003 1.0988 1.0988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.71058458
-Hartree energ DENC = -2848.63061850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.84712014
PAW double counting = 5397.02000281 -5335.51429542
entropy T*S EENTRO = 0.01711652
eigenvalues EBANDS = -592.48631578
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40125446 eV
energy without entropy = -90.41837098 energy(sigma->0) = -90.40695997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8468758E-01 (-0.1303872E-01)
number of electron 49.9999977 magnetization
augmentation part 2.0430757 magnetization
Broyden mixing:
rms(total) = 0.42960E-01 rms(broyden)= 0.42936E-01
rms(prec ) = 0.85518E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5252
2.3829 1.1029 1.1029 1.5119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.71058458
-Hartree energ DENC = -2864.50131425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.86227402
PAW double counting = 5700.45296784 -5639.00685273
entropy T*S EENTRO = 0.01669686
eigenvalues EBANDS = -577.48607440
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31656688 eV
energy without entropy = -90.33326374 energy(sigma->0) = -90.32213250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.6695277E-02 (-0.4410001E-02)
number of electron 49.9999978 magnetization
augmentation part 2.0326824 magnetization
Broyden mixing:
rms(total) = 0.31444E-01 rms(broyden)= 0.31428E-01
rms(prec ) = 0.54887E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5624
2.2862 2.2862 0.9486 1.1454 1.1454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.71058458
-Hartree energ DENC = -2873.08506482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.22194816
PAW double counting = 5735.10440252 -5673.67267478
entropy T*S EENTRO = 0.01732996
eigenvalues EBANDS = -569.24154842
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30987160 eV
energy without entropy = -90.32720156 energy(sigma->0) = -90.31564826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3658221E-02 (-0.7968280E-03)
number of electron 49.9999977 magnetization
augmentation part 2.0365884 magnetization
Broyden mixing:
rms(total) = 0.11980E-01 rms(broyden)= 0.11975E-01
rms(prec ) = 0.32215E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5555
2.6518 1.9932 1.0035 1.2515 1.2164 1.2164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.71058458
-Hartree energ DENC = -2874.00999431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.15619825
PAW double counting = 5676.53354621 -5615.06483966
entropy T*S EENTRO = 0.01826816
eigenvalues EBANDS = -568.29244426
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31352983 eV
energy without entropy = -90.33179798 energy(sigma->0) = -90.31961921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.2373797E-02 (-0.6048400E-03)
number of electron 49.9999977 magnetization
augmentation part 2.0391490 magnetization
Broyden mixing:
rms(total) = 0.12769E-01 rms(broyden)= 0.12761E-01
rms(prec ) = 0.24367E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5053
2.6723 2.5240 0.9413 1.1140 1.1140 1.0857 1.0857
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.71058458
-Hartree energ DENC = -2876.77195008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.24718585
PAW double counting = 5683.04043894 -5621.56469723
entropy T*S EENTRO = 0.01933628
eigenvalues EBANDS = -565.63195317
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31590362 eV
energy without entropy = -90.33523991 energy(sigma->0) = -90.32234905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 866
total energy-change (2. order) :-0.2514141E-02 (-0.1823852E-03)
number of electron 49.9999977 magnetization
augmentation part 2.0372384 magnetization
Broyden mixing:
rms(total) = 0.82735E-02 rms(broyden)= 0.82671E-02
rms(prec ) = 0.16838E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6250
3.1677 2.5537 1.9886 0.9455 1.0840 1.0840 1.0882 1.0882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.71058458
-Hartree energ DENC = -2877.87982936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.24564867
PAW double counting = 5667.92829820 -5606.45027394
entropy T*S EENTRO = 0.02090202
eigenvalues EBANDS = -564.52889913
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31841776 eV
energy without entropy = -90.33931979 energy(sigma->0) = -90.32538510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.3057247E-02 (-0.1362651E-03)
number of electron 49.9999977 magnetization
augmentation part 2.0362210 magnetization
Broyden mixing:
rms(total) = 0.85813E-02 rms(broyden)= 0.85646E-02
rms(prec ) = 0.15156E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5005
3.2359 2.5021 2.1744 0.9573 1.0954 1.0954 1.0493 1.0493 0.3455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.71058458
-Hartree energ DENC = -2879.37908858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27822895
PAW double counting = 5676.18032555 -5614.70192189
entropy T*S EENTRO = 0.02388643
eigenvalues EBANDS = -563.06864125
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32147501 eV
energy without entropy = -90.34536144 energy(sigma->0) = -90.32943715
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.2588294E-03 (-0.3450678E-04)
number of electron 49.9999977 magnetization
augmentation part 2.0359724 magnetization
Broyden mixing:
rms(total) = 0.80625E-02 rms(broyden)= 0.80606E-02
rms(prec ) = 0.14737E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3637
3.2327 2.4952 2.1895 0.9546 1.0968 1.0968 1.0544 1.0544 0.3564 0.1060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.71058458
-Hartree energ DENC = -2879.43179014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27907548
PAW double counting = 5676.45776663 -5614.97954867
entropy T*S EENTRO = 0.02431768
eigenvalues EBANDS = -563.01729059
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32173384 eV
energy without entropy = -90.34605152 energy(sigma->0) = -90.32983973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1337233E-04 (-0.1207802E-05)
number of electron 49.9999977 magnetization
augmentation part 2.0360189 magnetization
Broyden mixing:
rms(total) = 0.79202E-02 rms(broyden)= 0.79201E-02
rms(prec ) = 0.14637E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3302
3.4063 2.4784 2.1873 0.9483 1.0759 1.0759 1.0591 1.0591 0.6594 0.3414
0.3414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.71058458
-Hartree energ DENC = -2879.43152556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27895197
PAW double counting = 5676.41996350 -5614.94174405
entropy T*S EENTRO = 0.02434950
eigenvalues EBANDS = -563.01747834
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32174721 eV
energy without entropy = -90.34609671 energy(sigma->0) = -90.32986371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 552
total energy-change (2. order) : 0.2958236E-03 (-0.2395792E-05)
number of electron 49.9999977 magnetization
augmentation part 2.0359295 magnetization
Broyden mixing:
rms(total) = 0.76468E-02 rms(broyden)= 0.76462E-02
rms(prec ) = 0.13923E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6260
3.6103 4.0141 2.4108 2.4108 1.1225 1.0978 1.0978 0.8840 0.9459 0.9459
0.4859 0.4859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.71058458
-Hartree energ DENC = -2879.45642710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28146447
PAW double counting = 5677.62784979 -5616.14913134
entropy T*S EENTRO = 0.02373723
eigenvalues EBANDS = -562.99468021
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32145139 eV
energy without entropy = -90.34518862 energy(sigma->0) = -90.32936380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 638
total energy-change (2. order) : 0.1053614E-04 (-0.1185627E-03)
number of electron 49.9999977 magnetization
augmentation part 2.0358588 magnetization
Broyden mixing:
rms(total) = 0.12649E-01 rms(broyden)= 0.12628E-01
rms(prec ) = 0.15591E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7703
4.7129 4.7059 2.6111 2.4466 1.4763 1.0695 1.0695 1.0053 1.0053 0.9707
0.9707 0.4850 0.4850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.71058458
-Hartree energ DENC = -2879.68053080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29119188
PAW double counting = 5683.03485629 -5621.55420524
entropy T*S EENTRO = 0.01915268
eigenvalues EBANDS = -562.77764144
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32144085 eV
energy without entropy = -90.34059353 energy(sigma->0) = -90.32782508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 655
total energy-change (2. order) :-0.3156863E-02 (-0.2174744E-03)
number of electron 49.9999977 magnetization
augmentation part 2.0377980 magnetization
Broyden mixing:
rms(total) = 0.18101E-01 rms(broyden)= 0.18092E-01
rms(prec ) = 0.21079E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8129
5.7393 4.9777 2.6768 2.4399 1.5360 1.1436 1.1436 0.9055 0.9055 1.0710
1.0165 0.8435 0.4909 0.4909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.71058458
-Hartree energ DENC = -2879.71231604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27496475
PAW double counting = 5679.15275118 -5617.66837918
entropy T*S EENTRO = 0.01615484
eigenvalues EBANDS = -562.73350905
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32459772 eV
energy without entropy = -90.34075256 energy(sigma->0) = -90.32998266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.1328070E-02 (-0.7388850E-04)
number of electron 49.9999977 magnetization
augmentation part 2.0379196 magnetization
Broyden mixing:
rms(total) = 0.20959E-01 rms(broyden)= 0.20956E-01
rms(prec ) = 0.24166E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6861
5.0181 4.9935 2.7139 2.4383 1.5879 1.1372 1.1372 0.9274 0.9274 1.0315
1.0315 0.8622 0.4886 0.4886 0.5090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.71058458
-Hartree energ DENC = -2879.70262055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27316263
PAW double counting = 5681.12822047 -5619.64330890
entropy T*S EENTRO = 0.01375283
eigenvalues EBANDS = -562.74086804
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32592579 eV
energy without entropy = -90.33967862 energy(sigma->0) = -90.33051006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 668
total energy-change (2. order) : 0.2935679E-03 (-0.1047298E-03)
number of electron 49.9999977 magnetization
augmentation part 2.0381370 magnetization
Broyden mixing:
rms(total) = 0.14380E-01 rms(broyden)= 0.14377E-01
rms(prec ) = 0.16983E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6781
5.4596 2.8539 2.8539 2.7672 2.3993 1.6885 1.1414 1.1414 0.9546 0.9546
1.0502 1.0502 0.9164 0.4878 0.4878 0.6433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.71058458
-Hartree energ DENC = -2879.74145392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27127715
PAW double counting = 5678.32090639 -5616.83687560
entropy T*S EENTRO = 0.01640010
eigenvalues EBANDS = -562.70162212
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32563222 eV
energy without entropy = -90.34203232 energy(sigma->0) = -90.33109892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.9353838E-04 (-0.1258643E-03)
number of electron 49.9999977 magnetization
augmentation part 2.0379255 magnetization
Broyden mixing:
rms(total) = 0.11006E-01 rms(broyden)= 0.10991E-01
rms(prec ) = 0.13787E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7549
5.6708 3.6074 3.6074 2.7422 2.3615 1.8279 1.1106 1.1106 1.1424 1.1424
0.8984 0.8984 0.9531 0.8928 0.8928 0.4875 0.4875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.71058458
-Hartree energ DENC = -2879.83314727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27154956
PAW double counting = 5677.59044425 -5616.10711494
entropy T*S EENTRO = 0.02034770
eigenvalues EBANDS = -562.61354084
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32572576 eV
energy without entropy = -90.34607345 energy(sigma->0) = -90.33250832
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) : 0.1391076E-04 (-0.1547606E-03)
number of electron 49.9999977 magnetization
augmentation part 2.0377552 magnetization
Broyden mixing:
rms(total) = 0.14378E-01 rms(broyden)= 0.14361E-01
rms(prec ) = 0.18916E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6750
5.6787 3.7090 3.7090 2.7550 2.3661 1.8207 1.0963 1.0963 1.1453 1.1453
0.9493 0.9033 0.9033 0.8814 0.8814 0.4875 0.4875 0.1337
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.71058458
-Hartree energ DENC = -2879.86238178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26915689
PAW double counting = 5678.42842173 -5616.94317886
entropy T*S EENTRO = 0.02429301
eigenvalues EBANDS = -562.58775861
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32571185 eV
energy without entropy = -90.35000486 energy(sigma->0) = -90.33380952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) : 0.8170719E-05 (-0.6458573E-04)
number of electron 49.9999977 magnetization
augmentation part 2.0379664 magnetization
Broyden mixing:
rms(total) = 0.16641E-01 rms(broyden)= 0.16640E-01
rms(prec ) = 0.21357E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6076
5.7047 3.7177 3.7177 2.7604 2.3905 1.8172 1.0855 1.0855 1.1455 1.1455
0.8892 0.8892 0.9741 0.9172 0.8555 0.4875 0.4875 0.2366 0.2366
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.71058458
-Hartree energ DENC = -2879.86153432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26887107
PAW double counting = 5678.43767409 -5616.95223498
entropy T*S EENTRO = 0.02457893
eigenvalues EBANDS = -562.58879424
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32570367 eV
energy without entropy = -90.35028261 energy(sigma->0) = -90.33389665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) : 0.9244194E-04 (-0.1448178E-05)
number of electron 49.9999977 magnetization
augmentation part 2.0378569 magnetization
Broyden mixing:
rms(total) = 0.15796E-01 rms(broyden)= 0.15796E-01
rms(prec ) = 0.20568E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5480
5.7026 3.7057 3.7057 2.7620 2.3879 1.8156 1.0822 1.0822 1.1410 1.1410
0.8852 0.8852 0.9747 0.9100 0.8579 0.4875 0.4875 0.2357 0.3556 0.3556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.71058458
-Hartree energ DENC = -2879.88909073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27011132
PAW double counting = 5679.00500099 -5617.52013908
entropy T*S EENTRO = 0.02476913
eigenvalues EBANDS = -562.56199865
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32561123 eV
energy without entropy = -90.35038037 energy(sigma->0) = -90.33386761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.1240954E-03 (-0.5989556E-05)
number of electron 49.9999977 magnetization
augmentation part 2.0375659 magnetization
Broyden mixing:
rms(total) = 0.14159E-01 rms(broyden)= 0.14158E-01
rms(prec ) = 0.18824E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7440
6.0916 4.9553 4.9553 2.9200 2.4696 1.9683 0.8389 0.8389 1.3269 1.1202
1.1202 0.9690 0.9690 0.9119 0.9119 0.9094 0.8946 0.8946 0.4873 0.4873
0.5834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.71058458
-Hartree energ DENC = -2879.91900225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27145755
PAW double counting = 5679.89981216 -5618.41570205
entropy T*S EENTRO = 0.02492859
eigenvalues EBANDS = -562.53271691
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32548714 eV
energy without entropy = -90.35041572 energy(sigma->0) = -90.33379667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.1353805E-02 (-0.9479597E-04)
number of electron 49.9999977 magnetization
augmentation part 2.0375141 magnetization
Broyden mixing:
rms(total) = 0.90936E-02 rms(broyden)= 0.90860E-02
rms(prec ) = 0.10792E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6659
6.0907 4.9600 4.9600 2.9233 2.4691 1.9654 0.8378 0.8378 1.3198 1.1218
1.1218 0.9667 0.9667 0.9168 0.9168 0.9243 0.8897 0.8897 0.4873 0.4873
0.5803 0.0177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.71058458
-Hartree energ DENC = -2880.01887727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27191756
PAW double counting = 5682.14167846 -5620.65881303
entropy T*S EENTRO = 0.02631612
eigenvalues EBANDS = -562.43209095
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32413333 eV
energy without entropy = -90.35044945 energy(sigma->0) = -90.33290537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.7617047E-04 (-0.7186118E-04)
number of electron 49.9999977 magnetization
augmentation part 2.0373189 magnetization
Broyden mixing:
rms(total) = 0.86186E-02 rms(broyden)= 0.86178E-02
rms(prec ) = 0.10168E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5969
6.0767 4.9197 4.9197 2.9158 2.4669 1.9735 0.8345 0.8345 1.3373 1.1200
1.1200 0.9675 0.9675 0.9118 0.9118 0.9017 0.9017 0.8984 0.4873 0.4873
0.5723 0.1009 0.1009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.71058458
-Hartree energ DENC = -2880.02636452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27246566
PAW double counting = 5682.20095386 -5620.71848367
entropy T*S EENTRO = 0.02632321
eigenvalues EBANDS = -562.42483982
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32420950 eV
energy without entropy = -90.35053271 energy(sigma->0) = -90.33298391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1857058E-03 (-0.5933842E-05)
number of electron 49.9999977 magnetization
augmentation part 2.0372303 magnetization
Broyden mixing:
rms(total) = 0.88680E-02 rms(broyden)= 0.88645E-02
rms(prec ) = 0.11951E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5487
6.1038 4.6586 4.6586 2.9290 2.4868 1.9838 0.8088 0.8088 1.2885 1.1327
1.1327 1.0054 1.0054 0.9043 0.9043 0.9209 0.9209 0.8578 0.4873 0.4873
0.5502 0.5852 0.2732 0.2732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.71058458
-Hartree energ DENC = -2880.00855669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27262781
PAW double counting = 5680.99194385 -5619.50989006
entropy T*S EENTRO = 0.02667859
eigenvalues EBANDS = -562.44293448
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32439521 eV
energy without entropy = -90.35107379 energy(sigma->0) = -90.33328807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1028198E-02 (-0.5650668E-04)
number of electron 49.9999977 magnetization
augmentation part 2.0373846 magnetization
Broyden mixing:
rms(total) = 0.14038E-01 rms(broyden)= 0.14036E-01
rms(prec ) = 0.18545E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5352
6.1643 3.7479 3.7479 2.7097 2.9137 2.4454 2.0510 0.8279 0.8279 1.2971
1.1124 1.1124 0.9763 0.9763 0.9299 0.9299 0.9472 0.9472 0.8989 0.6558
0.4873 0.4873 0.4329 0.3764 0.3764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.71058458
-Hartree energ DENC = -2879.93609850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27109896
PAW double counting = 5680.50433011 -5619.02088826
entropy T*S EENTRO = 0.02547607
eigenvalues EBANDS = -562.51507755
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32542341 eV
energy without entropy = -90.35089948 energy(sigma->0) = -90.33391543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.1023034E-02 (-0.9453207E-04)
number of electron 49.9999977 magnetization
augmentation part 2.0375776 magnetization
Broyden mixing:
rms(total) = 0.19314E-01 rms(broyden)= 0.19302E-01
rms(prec ) = 0.22585E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4760
6.1638 3.7680 3.7680 2.6449 2.9137 2.4459 2.0513 0.8275 0.8275 1.2972
1.1125 1.1125 0.9769 0.9769 0.9299 0.9299 0.9474 0.9474 0.8989 0.6563
0.4873 0.4873 0.4347 0.0185 0.3757 0.3757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.71058458
-Hartree energ DENC = -2879.87567193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26988198
PAW double counting = 5682.45878841 -5620.97371490
entropy T*S EENTRO = 0.02137880
eigenvalues EBANDS = -562.57284458
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32644644 eV
energy without entropy = -90.34782524 energy(sigma->0) = -90.33357271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 682
total energy-change (2. order) : 0.8447356E-04 (-0.4373391E-04)
number of electron 49.9999977 magnetization
augmentation part 2.0376621 magnetization
Broyden mixing:
rms(total) = 0.16768E-01 rms(broyden)= 0.16768E-01
rms(prec ) = 0.20715E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4816
6.1743 4.1464 4.1464 2.9374 2.0971 2.4340 2.0792 0.8429 0.8429 1.3151
1.1103 1.1103 0.9985 0.9985 0.9485 0.9485 0.9046 0.8927 0.8927 0.6690
0.6690 0.6572 0.4874 0.4874 0.4731 0.3703 0.3703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.71058458
-Hartree energ DENC = -2879.88129093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26927186
PAW double counting = 5681.87766892 -5620.39243356
entropy T*S EENTRO = 0.02289470
eigenvalues EBANDS = -562.56820873
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32636197 eV
energy without entropy = -90.34925666 energy(sigma->0) = -90.33399353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2937858E-04 (-0.3153973E-05)
number of electron 49.9999977 magnetization
augmentation part 2.0377535 magnetization
Broyden mixing:
rms(total) = 0.17356E-01 rms(broyden)= 0.17356E-01
rms(prec ) = 0.21369E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4443
6.1716 4.2473 4.2473 2.9415 2.0857 2.4478 2.0672 0.8491 0.8491 1.3098
0.7621 0.7621 1.1112 1.1112 1.0034 1.0034 0.9458 0.9458 0.9082 0.8687
0.8687 0.6523 0.4874 0.4874 0.4683 0.0943 0.3713 0.3713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.71058458
-Hartree energ DENC = -2879.87696453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26909816
PAW double counting = 5681.99583168 -5620.51038066
entropy T*S EENTRO = 0.02285655
eigenvalues EBANDS = -562.57256833
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32639135 eV
energy without entropy = -90.34924789 energy(sigma->0) = -90.33401019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.8516866E-04 (-0.2882645E-06)
number of electron 49.9999977 magnetization
augmentation part 2.0377132 magnetization
Broyden mixing:
rms(total) = 0.17599E-01 rms(broyden)= 0.17599E-01
rms(prec ) = 0.21552E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6974
8.9993 6.7684 3.1985 3.1985 3.1317 2.5796 2.0535 1.5926 1.5926 0.8524
0.8524 1.3928 1.3928 1.0317 1.0317 0.9798 0.9798 0.9617 0.9617 0.9520
0.9520 0.6891 0.4874 0.4874 0.4946 0.4418 0.4418 0.3630 0.3630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.71058458
-Hartree energ DENC = -2879.87789806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26955117
PAW double counting = 5681.45989362 -5619.97463020
entropy T*S EENTRO = 0.02262260
eigenvalues EBANDS = -562.57175143
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32647651 eV
energy without entropy = -90.34909911 energy(sigma->0) = -90.33401738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.1285157E-02 (-0.2075731E-03)
number of electron 49.9999977 magnetization
augmentation part 2.0377932 magnetization
Broyden mixing:
rms(total) = 0.21283E-01 rms(broyden)= 0.21247E-01
rms(prec ) = 0.25484E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7065
10.7719 6.8066 3.0877 3.0877 3.2181 2.5845 2.0361 1.6126 1.6126 0.8525
0.8525 1.3116 1.3116 1.0371 1.0371 1.1285 0.9767 0.9600 0.9600 0.9096
0.9096 0.7343 0.4874 0.4874 0.4895 0.4357 0.4357 0.3622 0.3622 0.3367
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.71058458
-Hartree energ DENC = -2879.66032592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26754585
PAW double counting = 5664.38163765 -5602.90066329
entropy T*S EENTRO = 0.01319671
eigenvalues EBANDS = -562.77488846
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32776167 eV
energy without entropy = -90.34095838 energy(sigma->0) = -90.33216058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.1249995E-02 (-0.6624686E-03)
number of electron 49.9999977 magnetization
augmentation part 2.0381677 magnetization
Broyden mixing:
rms(total) = 0.18917E-01 rms(broyden)= 0.18912E-01
rms(prec ) = 0.25014E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6993
12.0910 6.8288 3.0052 3.0052 3.2497 2.5666 2.0919 1.6068 1.6068 0.8526
0.8526 1.3532 1.3532 0.9816 0.9816 1.0433 1.0433 1.0550 0.9721 0.9013
0.9013 0.6980 0.4874 0.4874 0.4931 0.4364 0.4364 0.2856 0.2856 0.3632
0.3632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.71058458
-Hartree energ DENC = -2879.64468373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26902730
PAW double counting = 5663.71556070 -5602.23613569
entropy T*S EENTRO = 0.01233862
eigenvalues EBANDS = -562.79085464
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32901167 eV
energy without entropy = -90.34135029 energy(sigma->0) = -90.33312454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.1821439E-02 (-0.9341162E-04)
number of electron 49.9999977 magnetization
augmentation part 2.0380576 magnetization
Broyden mixing:
rms(total) = 0.22960E-01 rms(broyden)= 0.22959E-01
rms(prec ) = 0.32049E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6395
11.6480 6.8223 3.0158 3.0158 3.2496 2.5606 2.1145 1.5975 1.5975 0.8526
0.8526 1.3321 1.3321 0.9811 0.9811 1.0975 1.0349 1.0349 0.9542 0.9009
0.9009 0.6899 0.4874 0.4874 0.1207 0.4943 0.4386 0.4386 0.3633 0.3633
0.3517 0.3517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.71058458
-Hartree energ DENC = -2879.57684479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26850351
PAW double counting = 5661.84120548 -5600.36195568
entropy T*S EENTRO = 0.01189858
eigenvalues EBANDS = -562.85937597
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33083310 eV
energy without entropy = -90.34273168 energy(sigma->0) = -90.33479930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 778
total energy-change (2. order) : 0.2024368E-02 (-0.1525278E-03)
number of electron 49.9999977 magnetization
augmentation part 2.0378373 magnetization
Broyden mixing:
rms(total) = 0.15149E-01 rms(broyden)= 0.15148E-01
rms(prec ) = 0.21052E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5894
10.4126 6.9493 3.4204 2.8643 2.8643 2.5589 2.1347 1.4228 1.4228 0.8523
0.8523 0.6547 1.3905 1.2259 1.2259 1.0642 1.0642 0.9607 0.9607 0.9863
0.8345 0.8345 0.7458 0.6518 0.6518 0.4874 0.4874 0.4909 0.4358 0.4358
0.3614 0.3614 0.3850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.71058458
-Hartree energ DENC = -2879.66557926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26904403
PAW double counting = 5665.24996404 -5603.77077624
entropy T*S EENTRO = 0.01251418
eigenvalues EBANDS = -562.76971127
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32880874 eV
energy without entropy = -90.34132292 energy(sigma->0) = -90.33298013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) : 0.9124680E-03 (-0.2177312E-03)
number of electron 49.9999977 magnetization
augmentation part 2.0373661 magnetization
Broyden mixing:
rms(total) = 0.11632E-01 rms(broyden)= 0.11630E-01
rms(prec ) = 0.14593E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4808
7.0526 6.6645 3.4456 2.5991 2.5991 2.5376 1.5782 2.0159 1.6697 1.6697
0.8516 0.8516 1.0642 1.0642 1.1277 1.1277 1.0533 1.0533 1.0169 1.0169
0.9686 0.9686 0.8654 0.8654 0.6540 0.4874 0.4874 0.4337 0.4337 0.5062
0.4467 0.4467 0.3614 0.3614
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.71058458
-Hartree energ DENC = -2879.75505075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27039387
PAW double counting = 5672.02953274 -5610.54900599
entropy T*S EENTRO = 0.01403994
eigenvalues EBANDS = -562.68354186
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32789627 eV
energy without entropy = -90.34193621 energy(sigma->0) = -90.33257625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.5860638E-03 (-0.3124523E-03)
number of electron 49.9999977 magnetization
augmentation part 2.0370442 magnetization
Broyden mixing:
rms(total) = 0.10525E-01 rms(broyden)= 0.10505E-01
rms(prec ) = 0.13232E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4371
7.2279 3.6119 3.6119 3.7100 2.3133 2.3133 2.5991 2.2379 1.2494 1.2494
1.5703 1.5703 0.8514 0.8514 1.1274 1.1274 0.9260 0.9260 0.9672 0.9672
0.9484 0.9484 0.8844 0.8844 0.7911 0.6851 0.6851 0.4874 0.4874 0.4332
0.4332 0.4829 0.3614 0.3614 0.4144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.71058458
-Hartree energ DENC = -2879.83827731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27028712
PAW double counting = 5675.57338753 -5614.09139985
entropy T*S EENTRO = 0.01940767
eigenvalues EBANDS = -562.60645114
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32731020 eV
energy without entropy = -90.34671788 energy(sigma->0) = -90.33377943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.2847895E-04 (-0.2145562E-03)
number of electron 49.9999977 magnetization
augmentation part 2.0371446 magnetization
Broyden mixing:
rms(total) = 0.12872E-01 rms(broyden)= 0.12867E-01
rms(prec ) = 0.15796E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4321
7.3833 3.8870 3.8870 3.8679 2.1463 2.1463 2.5214 2.0677 2.0677 1.3022
1.3022 1.5414 0.8513 0.8513 1.0750 1.0750 1.0982 1.0982 0.9237 0.9237
0.9334 0.9334 0.8429 0.7643 0.7643 0.6300 0.6300 0.4874 0.4874 0.5675
0.4330 0.4330 0.4814 0.4280 0.3615 0.3615
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.71058458
-Hartree energ DENC = -2879.85171814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26991057
PAW double counting = 5676.96135091 -5615.47955260
entropy T*S EENTRO = 0.02076916
eigenvalues EBANDS = -562.59383436
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32733868 eV
energy without entropy = -90.34810784 energy(sigma->0) = -90.33426174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.1447070E-03 (-0.7280943E-05)
number of electron 49.9999977 magnetization
augmentation part 2.0369622 magnetization
Broyden mixing:
rms(total) = 0.11192E-01 rms(broyden)= 0.11191E-01
rms(prec ) = 0.14204E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4140
7.3617 3.9371 3.9371 3.8798 2.1294 2.1294 2.5192 2.0612 2.0612 1.3215
1.3215 1.5849 0.8512 0.8512 1.0737 1.0737 1.0869 1.0869 0.8033 0.8033
0.9393 0.9393 0.9479 0.9479 0.8575 0.6783 0.4874 0.4874 0.5588 0.5588
0.4336 0.4336 0.5557 0.3615 0.3615 0.4701 0.4248
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.71058458
-Hartree energ DENC = -2879.87359379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27062482
PAW double counting = 5677.43506540 -5615.95389906
entropy T*S EENTRO = 0.02148836
eigenvalues EBANDS = -562.57261550
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32719398 eV
energy without entropy = -90.34868234 energy(sigma->0) = -90.33435676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) : 0.7124429E-04 (-0.4364322E-05)
number of electron 49.9999977 magnetization
augmentation part 2.0369125 magnetization
Broyden mixing:
rms(total) = 0.97628E-02 rms(broyden)= 0.97626E-02
rms(prec ) = 0.12645E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4326
7.4357 3.9623 3.9623 4.0101 2.1307 2.1307 2.5027 2.5027 1.9103 1.3802
1.3802 0.8510 0.8510 1.1476 1.1476 1.4665 1.1194 1.1194 1.0059 1.0059
0.9088 0.9088 0.9415 0.9415 0.7610 0.7610 0.8354 0.7786 0.4874 0.4874
0.5563 0.5563 0.4334 0.4334 0.4826 0.3615 0.3615 0.4198
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.71058458
-Hartree energ DENC = -2879.88575573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27112194
PAW double counting = 5677.26135139 -5615.78081789
entropy T*S EENTRO = 0.02161426
eigenvalues EBANDS = -562.56037247
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32712273 eV
energy without entropy = -90.34873699 energy(sigma->0) = -90.33432748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) : 0.1381188E-03 (-0.2105797E-04)
number of electron 49.9999977 magnetization
augmentation part 2.0368432 magnetization
Broyden mixing:
rms(total) = 0.62147E-02 rms(broyden)= 0.62129E-02
rms(prec ) = 0.96449E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4173
7.4700 4.0016 4.0016 4.0958 2.0957 2.0957 2.4891 2.4891 1.9481 1.5009
1.5009 0.8510 0.8510 1.1648 1.1648 1.4448 1.1260 1.1260 0.9742 0.9742
0.8518 0.8518 0.9364 0.9364 0.8797 0.8797 0.8516 0.4874 0.4874 0.6852
0.4334 0.4334 0.5606 0.5606 0.3615 0.3615 0.4895 0.4301 0.4301
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.71058458
-Hartree energ DENC = -2879.90015637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27161014
PAW double counting = 5676.61923795 -5615.13994866
entropy T*S EENTRO = 0.02212703
eigenvalues EBANDS = -562.54559047
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32698461 eV
energy without entropy = -90.34911164 energy(sigma->0) = -90.33436029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.8186291E-04 (-0.3977491E-05)
number of electron 49.9999977 magnetization
augmentation part 2.0367896 magnetization
Broyden mixing:
rms(total) = 0.63764E-02 rms(broyden)= 0.63754E-02
rms(prec ) = 0.10139E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4040
7.4843 4.0451 4.0451 4.1071 2.0554 2.0554 2.4898 2.4898 1.6149 1.6149
1.7735 1.5399 0.8510 0.8510 1.0755 1.0755 1.0772 1.0772 1.1422 1.1422
0.9270 0.9270 0.9533 0.9533 0.8526 0.8526 0.6804 0.6804 0.4874 0.4874
0.4334 0.4334 0.5765 0.5765 0.5538 0.5538 0.3615 0.3615 0.4777 0.4226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.71058458
-Hartree energ DENC = -2879.91470973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27198733
PAW double counting = 5677.36739346 -5615.88832878
entropy T*S EENTRO = 0.02262394
eigenvalues EBANDS = -562.53160475
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32690275 eV
energy without entropy = -90.34952669 energy(sigma->0) = -90.33444406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) : 0.1050193E-03 (-0.1070740E-05)
number of electron 49.9999977 magnetization
augmentation part 2.0367762 magnetization
Broyden mixing:
rms(total) = 0.68276E-02 rms(broyden)= 0.68266E-02
rms(prec ) = 0.11077E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4531
7.7374 4.1584 4.1584 4.3552 1.9961 1.9961 2.5987 2.5987 1.9633 1.9633
1.9558 1.7984 0.8510 0.8510 1.0923 1.0923 1.1486 1.1486 1.0986 1.0986
1.0027 1.0027 0.9960 0.8959 0.8959 0.9274 0.8516 0.7614 0.7614 0.4874
0.4874 0.6510 0.5769 0.5769 0.4334 0.4334 0.3615 0.3615 0.5517 0.4737
0.4248
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.71058458
-Hartree energ DENC = -2879.91846594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27191522
PAW double counting = 5677.28815372 -5615.80907795
entropy T*S EENTRO = 0.02324606
eigenvalues EBANDS = -562.52830461
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32679773 eV
energy without entropy = -90.35004379 energy(sigma->0) = -90.33454642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) : 0.9438499E-03 (-0.3157269E-04)
number of electron 49.9999977 magnetization
augmentation part 2.0367635 magnetization
Broyden mixing:
rms(total) = 0.91252E-02 rms(broyden)= 0.91094E-02
rms(prec ) = 0.15242E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4287
7.7610 4.1554 4.1554 4.4814 1.9935 1.9935 2.6646 2.6646 1.9735 1.9735
1.9660 1.7208 0.8510 0.8510 1.0948 1.0948 1.1101 1.1101 1.1124 1.1124
1.0477 1.0477 0.9890 0.8793 0.8793 0.9000 0.9000 0.7349 0.7349 0.4874
0.4874 0.6864 0.4334 0.4334 0.5655 0.5655 0.3615 0.3615 0.5210 0.2545
0.4642 0.4290
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.71058458
-Hartree energ DENC = -2879.94840852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27127955
PAW double counting = 5678.07193428 -5616.59201373
entropy T*S EENTRO = 0.02632433
eigenvalues EBANDS = -562.50070557
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32585388 eV
energy without entropy = -90.35217821 energy(sigma->0) = -90.33462866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.1707802E-03 (-0.5959090E-04)
number of electron 49.9999977 magnetization
augmentation part 2.0368196 magnetization
Broyden mixing:
rms(total) = 0.80819E-02 rms(broyden)= 0.80802E-02
rms(prec ) = 0.13509E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4017
7.7577 4.5398 4.1363 4.1363 1.9928 1.9928 2.7610 2.5913 1.9358 1.9358
2.0476 1.6994 0.8510 0.8510 1.0953 1.0953 1.1022 1.1022 1.0840 1.0840
1.0614 1.0614 0.9964 0.8759 0.8759 0.9042 0.9042 0.7277 0.7277 0.4874
0.4874 0.6971 0.4334 0.4334 0.5585 0.5585 0.3615 0.3615 0.2741 0.2741
0.5248 0.4694 0.4256
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.71058458
-Hartree energ DENC = -2879.95605090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27118799
PAW double counting = 5678.19207657 -5616.71210873
entropy T*S EENTRO = 0.02658668
eigenvalues EBANDS = -562.49311049
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32568310 eV
energy without entropy = -90.35226978 energy(sigma->0) = -90.33454533
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 600
total energy-change (2. order) : 0.1801950E-03 (-0.1608498E-05)
number of electron 49.9999977 magnetization
augmentation part 2.0367827 magnetization
Broyden mixing:
rms(total) = 0.73738E-02 rms(broyden)= 0.73735E-02
rms(prec ) = 0.12333E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3713
7.7584 4.5424 4.1377 4.1377 1.9921 1.9921 2.7738 2.5828 1.9333 1.9333
2.0351 1.7050 0.8510 0.8510 1.0945 1.0945 1.1044 1.1044 1.0868 1.0868
1.0588 1.0588 0.9870 0.9043 0.9043 0.8726 0.8726 0.7261 0.7261 0.6960
0.4874 0.4874 0.5609 0.5609 0.4334 0.4334 0.1402 0.2426 0.2426 0.3615
0.3615 0.5257 0.4690 0.4259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.71058458
-Hartree energ DENC = -2879.96889314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27137785
PAW double counting = 5678.56907973 -5617.08922761
entropy T*S EENTRO = 0.02671441
eigenvalues EBANDS = -562.48028992
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32550291 eV
energy without entropy = -90.35221731 energy(sigma->0) = -90.33440771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 576
total energy-change (2. order) : 0.1159042E-04 (-0.2561651E-05)
number of electron 49.9999977 magnetization
augmentation part 2.0367635 magnetization
Broyden mixing:
rms(total) = 0.74129E-02 rms(broyden)= 0.74128E-02
rms(prec ) = 0.12196E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3472
7.4737 3.4473 3.4473 4.2293 2.7421 1.7299 1.7299 1.9719 1.9719 1.3114
1.3114 2.2490 1.8759 1.8759 1.4171 1.4171 1.0572 1.0572 0.9517 0.9517
0.0473 0.0473 0.4236 0.4236 0.7053 0.7053 0.8673 0.8673 0.7798 0.2783
0.2783 0.4459 0.4459 0.5211 0.5211 0.5860 0.3282 0.4843 0.4843 0.4275
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.71058458
-Hartree energ DENC = -2879.96898564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27134591
PAW double counting = 5678.54605737 -5617.06619846
entropy T*S EENTRO = 0.02671960
eigenvalues EBANDS = -562.48016588
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32549132 eV
energy without entropy = -90.35221092 energy(sigma->0) = -90.33439785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) : 0.4630883E-04 (-0.2938155E-06)
number of electron 49.9999977 magnetization
augmentation part 2.0367600 magnetization
Broyden mixing:
rms(total) = 0.71197E-02 rms(broyden)= 0.71197E-02
rms(prec ) = 0.11713E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3362
7.4755 4.2442 2.7961 2.7961 2.7837 2.7837 2.7370 2.0172 2.0172 2.2608
1.3370 1.3370 1.8721 1.8721 1.1649 1.1649 0.3347 0.3347 1.0262 1.0262
0.8208 0.8208 0.8684 0.8684 0.7217 0.7217 0.4303 0.4303 0.4663 0.4663
0.2538 0.2538 0.2278 0.2278 0.6965 0.5395 0.5395 0.5901 0.5458 0.4571
0.4571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.71058458
-Hartree energ DENC = -2879.97428544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27146795
PAW double counting = 5678.54192697 -5617.06213261
entropy T*S EENTRO = 0.02673113
eigenvalues EBANDS = -562.47488878
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32544501 eV
energy without entropy = -90.35217614 energy(sigma->0) = -90.33435538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) : 0.3259702E-05 (-0.2557918E-06)
number of electron 49.9999977 magnetization
augmentation part 2.0367600 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.71058458
-Hartree energ DENC = -2879.97452522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27146739
PAW double counting = 5678.54088567 -5617.06109795
entropy T*S EENTRO = 0.02673170
eigenvalues EBANDS = -562.47463911
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32544175 eV
energy without entropy = -90.35217344 energy(sigma->0) = -90.33435231
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215 0.9892 0.5201
(the norm of the test charge is 1.0000)
1 -79.7830 2 -79.7720 3 -79.5915 4 -79.4619 5 -93.1241
6 -93.2432 7 -92.8558 8 -92.9019 9 -39.6547 10 -39.6621
11 -39.7735 12 -39.7649 13 -39.5563 14 -39.2851 15 -39.8525
16 -39.8246 17 -39.8046 18 -43.7001
E-fermi : -5.7912 XC(G=0): -2.6408 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1935 2.00000
2 -23.9279 2.00000
3 -23.6527 2.00000
4 -23.3237 2.00000
5 -14.1213 2.00000
6 -13.4037 2.00000
7 -12.4596 2.00000
8 -11.5094 2.00000
9 -10.5619 2.00000
10 -9.6890 2.00000
11 -9.6229 2.00000
12 -9.2726 2.00000
13 -8.9139 2.00000
14 -8.7684 2.00000
15 -8.4329 2.00000
16 -8.0803 2.00000
17 -7.8267 2.00000
18 -7.7983 2.00000
19 -7.2398 2.00000
20 -6.8856 2.00000
21 -6.7196 2.00000
22 -6.5616 2.00000
23 -6.2892 2.00242
24 -6.0351 2.07091
25 -5.9333 1.92709
26 -0.1336 0.00000
27 0.0804 0.00000
28 0.3418 0.00000
29 0.5786 0.00000
30 0.7037 0.00000
31 1.3151 0.00000
32 1.3975 0.00000
33 1.5756 0.00000
34 1.6632 0.00000
35 1.8304 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1940 2.00000
2 -23.9284 2.00000
3 -23.6532 2.00000
4 -23.3241 2.00000
5 -14.1215 2.00000
6 -13.4042 2.00000
7 -12.4602 2.00000
8 -11.5091 2.00000
9 -10.5630 2.00000
10 -9.6880 2.00000
11 -9.6220 2.00000
12 -9.2726 2.00000
13 -8.9179 2.00000
14 -8.7695 2.00000
15 -8.4333 2.00000
16 -8.0855 2.00000
17 -7.8236 2.00000
18 -7.7946 2.00000
19 -7.2422 2.00000
20 -6.8885 2.00000
21 -6.7203 2.00000
22 -6.5630 2.00000
23 -6.2901 2.00237
24 -6.0355 2.07091
25 -5.9352 1.93336
26 -0.0373 0.00000
27 0.2344 0.00000
28 0.3157 0.00000
29 0.5659 0.00000
30 0.8240 0.00000
31 0.9376 0.00000
32 1.2336 0.00000
33 1.5095 0.00000
34 1.6318 0.00000
35 1.7082 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1939 2.00000
2 -23.9284 2.00000
3 -23.6532 2.00000
4 -23.3241 2.00000
5 -14.1211 2.00000
6 -13.4043 2.00000
7 -12.4610 2.00000
8 -11.5095 2.00000
9 -10.5581 2.00000
10 -9.6976 2.00000
11 -9.6207 2.00000
12 -9.2722 2.00000
13 -8.9114 2.00000
14 -8.7695 2.00000
15 -8.4362 2.00000
16 -8.0864 2.00000
17 -7.8281 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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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
pseudopotential strength for first ion, spin component: 1
13.696 -16.783 -0.032 -0.023 0.005 0.041 0.028 -0.006
-16.783 20.595 0.041 0.029 -0.007 -0.052 -0.036 0.008
-0.032 0.041 -10.273 0.012 -0.054 12.693 -0.016 0.073
-0.023 0.029 0.012 -10.255 0.044 -0.016 12.670 -0.059
0.005 -0.007 -0.054 0.044 -10.373 0.073 -0.059 12.828
0.041 -0.052 12.693 -0.016 0.073 -15.603 0.021 -0.098
0.028 -0.036 -0.016 12.670 -0.059 0.021 -15.572 0.079
-0.006 0.008 0.073 -0.059 12.828 -0.098 0.079 -15.784
total augmentation occupancy for first ion, spin component: 1
3.018 0.577 0.114 0.079 -0.019 0.046 0.032 -0.008
0.577 0.140 0.105 0.073 -0.017 0.021 0.014 -0.004
0.114 0.105 2.280 -0.023 0.110 0.287 -0.016 0.075
0.079 0.073 -0.023 2.252 -0.091 -0.016 0.265 -0.061
-0.019 -0.017 0.110 -0.091 2.489 0.075 -0.061 0.426
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0.032 0.014 -0.016 0.265 -0.061 -0.005 0.036 -0.017
-0.008 -0.004 0.075 -0.061 0.426 0.021 -0.017 0.081
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 656.65786 976.68888 -723.63817 -61.47359 -64.96646 -393.77039
Hartree 1323.55642 1415.08826 141.47281 -44.02124 -35.84922 -261.19104
E(xc) -203.96116 -203.40558 -204.24768 -0.02397 -0.08039 -0.38129
Local -2559.80612 -2951.01454 -5.00267 105.25817 95.30424 636.84122
n-local 16.46149 16.19877 16.90602 0.43155 -0.72868 -0.50387
augment 7.30515 6.89136 7.49567 -0.09394 0.39846 0.97185
Kinetic 748.67518 728.15049 756.11408 -0.37404 5.64893 18.40981
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5781207 -3.8692991 -3.3668917 -0.2970493 -0.2731222 0.3762982
in kB -5.7327839 -6.1993034 -5.3943576 -0.4759257 -0.4375902 0.6028965
external PRESSURE = -5.7754816 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.492E+02 0.166E+03 0.782E+02 0.513E+02 -.179E+03 -.874E+02 -.207E+01 0.132E+02 0.913E+01 0.122E-02 -.427E-01 -.262E-01
-.902E+02 -.696E+02 -.461E+02 0.843E+02 0.695E+02 0.660E+02 0.597E+01 -.130E+00 -.199E+02 0.545E-01 -.856E-01 -.420E-01
0.983E+02 0.646E+02 -.113E+03 -.103E+03 -.670E+02 0.122E+03 0.478E+01 0.271E+01 -.828E+01 0.375E-01 -.178E+00 -.550E-01
0.159E+03 -.124E+03 0.698E+02 -.198E+03 0.130E+03 -.682E+02 0.393E+02 -.628E+01 -.175E+01 -.176E-01 0.413E-01 -.569E-01
0.790E+02 0.160E+03 -.464E+01 -.810E+02 -.163E+03 0.495E+01 0.193E+01 0.266E+01 -.246E+00 0.289E-01 -.759E-01 -.386E-01
-.152E+03 0.647E+02 0.581E+02 0.156E+03 -.660E+02 -.592E+02 -.342E+01 0.154E+01 0.117E+01 -.266E-02 -.551E-01 -.969E-02
0.359E+02 -.711E+02 -.142E+03 -.344E+02 0.747E+02 0.144E+03 -.122E+01 -.348E+01 -.234E+01 -.230E-01 -.649E-01 -.278E-01
-.404E+02 -.144E+03 0.598E+02 0.397E+02 0.147E+03 -.608E+02 0.768E+00 -.254E+01 0.902E+00 0.257E-01 -.864E-02 -.242E-01
0.332E+01 0.403E+02 -.329E+02 -.301E+01 -.425E+02 0.351E+02 -.254E+00 0.224E+01 -.221E+01 0.294E-02 0.536E-02 -.142E-01
0.334E+02 0.272E+02 0.318E+02 -.354E+02 -.282E+02 -.341E+02 0.198E+01 0.970E+00 0.224E+01 0.130E-01 -.255E-02 0.580E-02
-.241E+02 0.105E+02 0.477E+02 0.249E+02 -.107E+02 -.506E+02 -.865E+00 0.207E+00 0.300E+01 -.437E-02 -.573E-02 0.999E-02
-.411E+02 0.216E+02 -.215E+02 0.434E+02 -.227E+02 0.235E+02 -.229E+01 0.114E+01 -.192E+01 -.978E-02 -.299E-02 -.817E-02
0.306E+02 -.772E+01 -.436E+02 -.327E+02 0.784E+01 0.458E+02 0.214E+01 -.818E-01 -.240E+01 -.149E-01 -.747E-02 0.136E-01
-.223E+02 -.294E+02 -.341E+02 0.250E+02 0.307E+02 0.349E+02 -.272E+01 -.148E+01 -.689E+00 0.220E-01 0.562E-02 0.236E-02
0.371E+01 -.364E+02 -.188E+02 -.513E+01 0.383E+02 0.209E+02 0.146E+01 -.183E+01 -.210E+01 0.930E-02 0.102E-01 -.717E-02
0.107E+02 -.162E+02 0.426E+02 -.122E+02 0.162E+02 -.451E+02 0.158E+01 0.515E-01 0.256E+01 0.466E-02 -.187E-02 -.317E-02
-.339E+02 -.240E+02 0.122E+02 0.364E+02 0.249E+02 -.127E+02 -.282E+01 -.103E+01 0.510E+00 -.104E-03 -.433E-03 -.223E-02
-.401E+02 -.379E+02 0.734E+02 0.449E+02 0.398E+02 -.786E+02 -.528E+01 -.197E+01 0.552E+01 0.588E-02 0.431E-02 -.208E-01
-----------------------------------------------------------------------------------------------
-.392E+02 -.545E+01 0.171E+02 -.142E-13 0.142E-13 0.284E-13 0.390E+02 0.591E+01 -.168E+02 0.133E+00 -.465E+00 -.305E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72762 2.54090 4.90951 0.057870 -0.023065 -0.078300
5.74277 5.03145 5.11137 0.205286 -0.395380 -0.044402
2.70010 3.65216 6.29116 -0.207306 0.123219 0.078613
1.72298 6.03233 5.29139 0.330712 -0.128278 -0.261245
3.25720 2.29144 5.59669 -0.036492 0.002706 0.026472
6.06730 3.46131 4.70260 -0.091540 0.179835 0.029613
2.36476 5.23659 6.60422 0.263417 0.086636 -0.028148
5.72161 6.56722 4.51182 0.102153 0.095689 -0.185261
3.38469 1.23753 6.64228 0.053174 0.026184 0.018728
2.32120 1.83590 4.52910 0.023110 0.056988 -0.027068
6.47739 3.37542 3.26743 -0.054205 0.036215 0.060828
7.13319 2.93788 5.59467 0.035555 0.036708 0.049759
1.36655 5.27557 7.70473 -0.033546 0.027806 -0.167108
3.64162 5.92462 6.93890 -0.054430 -0.135631 0.170500
5.02791 7.43851 5.50082 0.053307 0.024611 -0.011492
4.92109 6.54580 3.23868 0.102130 0.103930 0.046161
7.11741 7.07692 4.25331 -0.275934 -0.102529 0.019279
2.40546 6.26364 4.62192 -0.473263 -0.015644 0.303072
-----------------------------------------------------------------------------------
total drift: -0.016166 -0.004044 -0.003087
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3254417473 eV
energy without entropy= -90.3521734424 energy(sigma->0) = -90.33435231
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.234 2.977 0.005 4.216
2 1.236 2.966 0.005 4.207
3 1.231 2.987 0.004 4.222
4 1.248 2.929 0.011 4.188
5 0.669 0.957 0.315 1.941
6 0.670 0.952 0.303 1.925
7 0.673 0.957 0.295 1.925
8 0.687 0.974 0.201 1.863
9 0.151 0.001 0.000 0.152
10 0.151 0.001 0.000 0.152
11 0.151 0.001 0.000 0.152
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.154 0.001 0.000 0.154
15 0.151 0.001 0.000 0.151
16 0.150 0.001 0.000 0.151
17 0.148 0.001 0.000 0.149
18 0.151 0.005 0.000 0.157
--------------------------------------------------
tot 9.16 15.71 1.14 26.01
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 176.443
User time (sec): 174.919
System time (sec): 1.524
Elapsed time (sec): 177.062
Maximum memory used (kb): 910172.
Average memory used (kb): N/A
Minor page faults: 296367
Major page faults: 0
Voluntary context switches: 4864