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 2024.08.21 23:00:10
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = 191-->195: H radical away from DMDMOS, DMDMOS (Si-OH) lost CH3 radical by H atom attack (TSS)
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 = 95
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 = 1.11 0.73 0.77 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
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 = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
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 Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 3 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: 191-->195: H radical away from DMDMOS, D
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 0.804 0.638 0.851-
2 0.265 0.483 0.948-
3 0.838 0.490 0.674- 15 1.25
4 0.222 0.042 0.545- 7 1.12
5 0.379 0.676 0.549-
6 0.909 0.922 0.870-
7 0.239 0.070 0.610- 4 1.12
8 0.674 0.860 0.846-
9 0.234 0.231 0.153-
10 0.790 0.821 0.417-
11 0.890 0.847 0.804-
12 0.476 0.421 0.491-
13 0.495 0.953 0.299-
14 0.463 0.909 0.303-
15 0.795 0.495 0.614- 3 1.25
16 0.722 0.602 0.893-
17 0.203 0.915 0.819-
18 0.832 0.799 0.397-
19 0.211 0.878 0.205-
20 0.986 0.890 0.834-
21 0.189 0.384 0.545-
22 0.113 0.164 0.928-
LATTYP: Found a simple tetragonal cell.
ALAT = 15.0000000000
C/A-ratio = 1.3333333333
Lattice vectors:
A1 = ( 0.0000000000, 15.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 15.0000000000)
A3 = ( 20.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
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 : 4500.0000
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
position of ions in fractional coordinates (direct lattice)
0.804412830 0.638399060 0.851100530
0.265176060 0.483199570 0.948034520
0.838276120 0.490340530 0.674174170
0.222256330 0.041574250 0.544639420
0.379093530 0.675804270 0.549148870
0.908505960 0.922127030 0.870476330
0.239429620 0.070398030 0.609734480
0.674492740 0.860386170 0.846468550
0.234226570 0.231435710 0.153473950
0.790465880 0.820884150 0.417077380
0.889858700 0.847171820 0.804306150
0.475612000 0.420621060 0.490577080
0.494697420 0.953379490 0.298761680
0.462545620 0.908865260 0.303278050
0.795110700 0.495237660 0.613714860
0.722379740 0.601579610 0.893483340
0.203111490 0.915397390 0.818675200
0.831908340 0.799027210 0.397479920
0.211330370 0.878497450 0.204537850
0.985561040 0.890454490 0.834095380
0.188847040 0.384359800 0.544749900
0.113305010 0.164202400 0.927977780
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.050000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.066666667 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000
Length of vectors
0.050000000 0.066666667 0.066666667
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 42
number of dos NEDOS = 301 number of ions NIONS = 22
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 627200
max r-space proj IRMAX = 1586 max aug-charges IRDMAX= 4859
dimension x,y,z NGX = 98 NGY = 80 NGZ = 80
dimension x,y,z NGXF= 196 NGYF= 160 NGZF= 160
support grid NGXF= 196 NGYF= 160 NGZF= 160
ions per type = 1 4 4 13
NGX,Y,Z is equivalent to a cutoff of 8.15, 8.87, 8.87 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.29, 17.73, 17.73 a.u.
SYSTEM = 191-->195: H radical away from DMDMOS, D
POSCAR = 191-->195: H radical away from DMDMOS, D
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. 32.61 24.46 24.46*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 95; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.914E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 16.00 12.01 1.00
Ionic Valenz
ZVAL = 4.00 6.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.77 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 57.0000 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 = 0.60E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 204.55 1380.34
Fermi-wavevector in a.u.,A,eV,Ry = 0.381618 0.721154 1.981449 0.145632
Thomas-Fermi vector in A = 1.317250
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 13
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 : 4500.00
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.80441283 0.63839906 0.85110053
0.26517606 0.48319957 0.94803452
0.83827612 0.49034053 0.67417417
0.22225633 0.04157425 0.54463942
0.37909353 0.67580427 0.54914887
0.90850596 0.92212703 0.87047633
0.23942962 0.07039803 0.60973448
0.67449274 0.86038617 0.84646855
0.23422657 0.23143571 0.15347395
0.79046588 0.82088415 0.41707738
0.88985870 0.84717182 0.80430615
0.47561200 0.42062106 0.49057708
0.49469742 0.95337949 0.29876168
0.46254562 0.90886526 0.30327805
0.79511070 0.49523766 0.61371486
0.72237974 0.60157961 0.89348334
0.20311149 0.91539739 0.81867520
0.83190834 0.79902721 0.39747992
0.21133037 0.87849745 0.20453785
0.98556104 0.89045449 0.83409538
0.18884704 0.38435980 0.54474990
0.11330501 0.16420240 0.92797778
position of ions in cartesian coordinates (Angst):
16.08825660 9.57598590 12.76650795
5.30352120 7.24799355 14.22051780
16.76552240 7.35510795 10.11261255
4.44512660 0.62361375 8.16959130
7.58187060 10.13706405 8.23723305
18.17011920 13.83190545 13.05714495
4.78859240 1.05597045 9.14601720
13.48985480 12.90579255 12.69702825
4.68453140 3.47153565 2.30210925
15.80931760 12.31326225 6.25616070
17.79717400 12.70757730 12.06459225
9.51224000 6.30931590 7.35865620
9.89394840 14.30069235 4.48142520
9.25091240 13.63297890 4.54917075
15.90221400 7.42856490 9.20572290
14.44759480 9.02369415 13.40225010
4.06222980 13.73096085 12.28012800
16.63816680 11.98540815 5.96219880
4.22660740 13.17746175 3.06806775
19.71122080 13.35681735 12.51143070
3.77694080 5.76539700 8.17124850
2.26610020 2.46303600 13.91966670
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 81909
maximum and minimum number of plane-waves per node : 81909 81909
maximum number of plane-waves: 81909
maximum index in each direction:
IXMAX= 32 IYMAX= 24 IZMAX= 24
IXMIN= -32 IYMIN= -24 IZMIN= -24
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 140 to avoid them
WARNING: aliasing errors must be expected set NGY to 98 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 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 258328. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 2078. kBytes
fftplans : 59758. kBytes
grid : 148047. kBytes
one-center: 67. kBytes
wavefun : 18378. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 65 NGY = 49 NGZ = 49
(NGX =196 NGY =160 NGZ =160)
gives a total of 156065 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 57.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1496
Maximum index for augmentation-charges 1522 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.107
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) : 0.3665351E+03 (-0.1125926E+04)
number of electron 57.0000000 magnetization
augmentation part 57.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = -126.12832661
-Hartree energ DENC = -1988.36003091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 165.74889596
PAW double counting = 1936.15224937 -1928.14668463
entropy T*S EENTRO = 0.01817327
eigenvalues EBANDS = -278.32054840
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.53505230 eV
energy without entropy = 366.51687903 energy(sigma->0) = 366.52899454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 141
total energy-change (2. order) :-0.2657250E+03 (-0.2607241E+03)
number of electron 57.0000000 magnetization
augmentation part 57.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = -126.12832661
-Hartree energ DENC = -1988.36003091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 165.74889596
PAW double counting = 1936.15224937 -1928.14668463
entropy T*S EENTRO = -0.00378534
eigenvalues EBANDS = -544.02354144
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 100.81010065 eV
energy without entropy = 100.81388598 energy(sigma->0) = 100.81136242
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 114
total energy-change (2. order) :-0.1403042E+03 (-0.1281642E+03)
number of electron 57.0000000 magnetization
augmentation part 57.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = -126.12832661
-Hartree energ DENC = -1988.36003091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 165.74889596
PAW double counting = 1936.15224937 -1928.14668463
entropy T*S EENTRO = -0.16025719
eigenvalues EBANDS = -684.17123417
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.49406394 eV
energy without entropy = -39.33380674 energy(sigma->0) = -39.44064487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 90
total energy-change (2. order) :-0.2948502E+02 (-0.2715382E+02)
number of electron 57.0000000 magnetization
augmentation part 57.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = -126.12832661
-Hartree energ DENC = -1988.36003091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 165.74889596
PAW double counting = 1936.15224937 -1928.14668463
entropy T*S EENTRO = -0.26398872
eigenvalues EBANDS = -713.55252027
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.97908157 eV
energy without entropy = -68.71509285 energy(sigma->0) = -68.89108533
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 114
total energy-change (2. order) :-0.9662345E+00 (-0.9562131E+00)
number of electron 57.0000005 magnetization
augmentation part 3.0522794 magnetization
Broyden mixing:
rms(total) = 0.24595E+01 rms(broyden)= 0.24579E+01
rms(prec ) = 0.29909E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = -126.12832661
-Hartree energ DENC = -1988.36003091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 165.74889596
PAW double counting = 1936.15224937 -1928.14668463
entropy T*S EENTRO = -0.26462349
eigenvalues EBANDS = -714.51811997
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -69.94531604 eV
energy without entropy = -69.68069255 energy(sigma->0) = -69.85710821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.6729232E+02 (-0.2535022E+02)
number of electron 56.9999969 magnetization
augmentation part 0.5790564 magnetization
Broyden mixing:
rms(total) = 0.58946E+01 rms(broyden)= 0.58908E+01
rms(prec ) = 0.71273E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2801
0.2801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = -126.12832661
-Hartree energ DENC = -2110.72679298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 172.51911582
PAW double counting = 2318.04565576 -2311.28363010
entropy T*S EENTRO = -0.14761694
eigenvalues EBANDS = -665.08736285
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.23763364 eV
energy without entropy = -137.09001670 energy(sigma->0) = -137.18842799
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) : 0.8277305E+02 (-0.9275939E+01)
number of electron 56.9999996 magnetization
augmentation part 2.2098367 magnetization
Broyden mixing:
rms(total) = 0.22350E+01 rms(broyden)= 0.22310E+01
rms(prec ) = 0.28748E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2029
0.2233 0.1824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = -126.12832661
-Hartree energ DENC = -2043.44263218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 169.88575916
PAW double counting = 2235.93038669 -2228.45762115
entropy T*S EENTRO = -0.52909269
eigenvalues EBANDS = -647.29438133
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -54.46458386 eV
energy without entropy = -53.93549117 energy(sigma->0) = -54.28821963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 114
total energy-change (2. order) : 0.1323953E+01 (-0.2495168E+01)
number of electron 56.9999993 magnetization
augmentation part 2.3972258 magnetization
Broyden mixing:
rms(total) = 0.17098E+01 rms(broyden)= 0.17076E+01
rms(prec ) = 0.21994E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2453
0.4111 0.1994 0.1253
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = -126.12832661
-Hartree energ DENC = -2050.17187284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 169.99813902
PAW double counting = 2263.76357269 -2256.33122516
entropy T*S EENTRO = -0.19682894
eigenvalues EBANDS = -639.64541299
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -53.14063059 eV
energy without entropy = -52.94380165 energy(sigma->0) = -53.07502094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 105
total energy-change (2. order) :-0.3391484E+01 (-0.1505801E+01)
number of electron 57.0000051 magnetization
augmentation part 1.8906598 magnetization
Broyden mixing:
rms(total) = 0.34805E+01 rms(broyden)= 0.34787E+01
rms(prec ) = 0.43719E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2476
0.5657 0.2393 0.1312 0.0542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = -126.12832661
-Hartree energ DENC = -2052.90144386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 170.12022025
PAW double counting = 2296.25896696 -2288.78048282
entropy T*S EENTRO = -0.05515488
eigenvalues EBANDS = -640.61721747
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -56.53211417 eV
energy without entropy = -56.47695929 energy(sigma->0) = -56.51372921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) : 0.2941989E+01 (-0.2080106E+01)
number of electron 57.0000023 magnetization
augmentation part 2.2248204 magnetization
Broyden mixing:
rms(total) = 0.22044E+01 rms(broyden)= 0.22034E+01
rms(prec ) = 0.27782E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3327
1.0836 0.2186 0.2186 0.0713 0.0713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = -126.12832661
-Hartree energ DENC = -2055.15088258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 170.28446417
PAW double counting = 2322.43840133 -2314.92360775
entropy T*S EENTRO = -0.20778105
eigenvalues EBANDS = -635.47371670
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -53.59012493 eV
energy without entropy = -53.38234388 energy(sigma->0) = -53.52086458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 84
total energy-change (2. order) :-0.2791027E+01 (-0.7602186E+00)
number of electron 56.9999927 magnetization
augmentation part 1.6409647 magnetization
Broyden mixing:
rms(total) = 0.36707E+01 rms(broyden)= 0.36679E+01
rms(prec ) = 0.45129E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3218
1.2568 0.2435 0.1990 0.1087 0.0615 0.0615
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = -126.12832661
-Hartree energ DENC = -2059.26101045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 170.50218106
PAW double counting = 2388.60156965 -2380.97203937
entropy T*S EENTRO = -0.04751410
eigenvalues EBANDS = -634.64733627
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -56.38115184 eV
energy without entropy = -56.33363774 energy(sigma->0) = -56.36531381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 105
total energy-change (2. order) : 0.4073650E+01 (-0.1266064E+01)
number of electron 57.0000032 magnetization
augmentation part 1.5107956 magnetization
Broyden mixing:
rms(total) = 0.37561E+01 rms(broyden)= 0.37536E+01
rms(prec ) = 0.46414E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3067
1.3177 0.3208 0.1617 0.1617 0.0737 0.0556 0.0556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = -126.12832661
-Hartree energ DENC = -2061.76956223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 170.64754424
PAW double counting = 2421.31440438 -2413.64169797
entropy T*S EENTRO = 0.00905338
eigenvalues EBANDS = -628.31024134
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -52.30750189 eV
energy without entropy = -52.31655527 energy(sigma->0) = -52.31051968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 105
total energy-change (2. order) : 0.1420110E+01 (-0.1191961E+01)
number of electron 57.0000005 magnetization
augmentation part 1.2494226 magnetization
Broyden mixing:
rms(total) = 0.26032E+01 rms(broyden)= 0.26000E+01
rms(prec ) = 0.31673E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3252
1.1160 0.8250 0.2026 0.2026 0.0775 0.0632 0.0632 0.0513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = -126.12832661
-Hartree energ DENC = -2061.29461820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 170.64199045
PAW double counting = 2434.84801797 -2427.13529665
entropy T*S EENTRO = -0.46864080
eigenvalues EBANDS = -626.92184242
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -50.88739201 eV
energy without entropy = -50.41875121 energy(sigma->0) = -50.73117841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 105
total energy-change (2. order) :-0.4047156E+01 (-0.1556514E+01)
number of electron 57.0000004 magnetization
augmentation part 2.7672919 magnetization
Broyden mixing:
rms(total) = 0.21433E+01 rms(broyden)= 0.21403E+01
rms(prec ) = 0.26850E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3742
1.4746 1.0294 0.2323 0.1898 0.1898 0.0752 0.0625 0.0625 0.0514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = -126.12832661
-Hartree energ DENC = -2048.73151325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 169.85842167
PAW double counting = 2419.78337626 -2411.87671744
entropy T*S EENTRO = -0.00342902
eigenvalues EBANDS = -643.40768344
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -54.93454756 eV
energy without entropy = -54.93111854 energy(sigma->0) = -54.93340455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.1444116E+01 (-0.5924762E+00)
number of electron 57.0000004 magnetization
augmentation part 2.8049782 magnetization
Broyden mixing:
rms(total) = 0.22043E+01 rms(broyden)= 0.22038E+01
rms(prec ) = 0.27561E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4050
2.0617 0.7193 0.5370 0.1867 0.1867 0.1114 0.0635 0.0635 0.0661 0.0540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = -126.12832661
-Hartree energ DENC = -2047.89617350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 169.83510751
PAW double counting = 2449.88289648 -2441.90521877
entropy T*S EENTRO = -0.05603181
eigenvalues EBANDS = -645.68224071
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -56.37866316 eV
energy without entropy = -56.32263134 energy(sigma->0) = -56.35998588
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) : 0.2990853E+01 (-0.6071289E+00)
number of electron 57.0000000 magnetization
augmentation part 2.7361437 magnetization
Broyden mixing:
rms(total) = 0.21780E+01 rms(broyden)= 0.21778E+01
rms(prec ) = 0.27519E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3819
2.1386 0.6665 0.5907 0.1807 0.1807 0.0632 0.0632 0.0948 0.0948 0.0756
0.0527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = -126.12832661
-Hartree energ DENC = -2055.62368535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 170.34928485
PAW double counting = 2502.43851893 -2494.50280942
entropy T*S EENTRO = 0.11513775
eigenvalues EBANDS = -635.60725487
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -53.38781047 eV
energy without entropy = -53.50294822 energy(sigma->0) = -53.42618972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 105
total energy-change (2. order) : 0.1178019E+01 (-0.2126266E+00)
number of electron 57.0000003 magnetization
augmentation part 2.7555008 magnetization
Broyden mixing:
rms(total) = 0.18758E+01 rms(broyden)= 0.18757E+01
rms(prec ) = 0.23392E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3633
2.1338 0.7837 0.4630 0.1816 0.1816 0.1664 0.1247 0.0631 0.0631 0.0543
0.0629 0.0814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = -126.12832661
-Hartree energ DENC = -2057.21292636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 170.46615374
PAW double counting = 2513.04589795 -2505.12133245
entropy T*S EENTRO = -0.17375804
eigenvalues EBANDS = -632.65682430
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -52.20979181 eV
energy without entropy = -52.03603377 energy(sigma->0) = -52.15187247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 105
total energy-change (2. order) : 0.5358075E+00 (-0.3749923E-02)
number of electron 57.0000002 magnetization
augmentation part 2.8138513 magnetization
Broyden mixing:
rms(total) = 0.18508E+01 rms(broyden)= 0.18507E+01
rms(prec ) = 0.22898E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3436
2.1345 0.7930 0.4610 0.1538 0.1538 0.1680 0.1680 0.0634 0.0634 0.0926
0.0926 0.0693 0.0533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = -126.12832661
-Hartree energ DENC = -2058.06723247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 170.47223286
PAW double counting = 2514.85266630 -2506.93929017
entropy T*S EENTRO = -0.18313802
eigenvalues EBANDS = -631.25222046
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -51.67398431 eV
energy without entropy = -51.49084629 energy(sigma->0) = -51.61293830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) : 0.1509854E+00 (-0.3583002E-02)
number of electron 57.0000001 magnetization
augmentation part 2.8180709 magnetization
Broyden mixing:
rms(total) = 0.18378E+01 rms(broyden)= 0.18378E+01
rms(prec ) = 0.22681E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3676
2.1245 0.8753 0.4595 0.4063 0.4063 0.1897 0.1897 0.1084 0.0633 0.0633
0.0876 0.0669 0.0531 0.0531
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = -126.12832661
-Hartree energ DENC = -2058.39133070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 170.48168703
PAW double counting = 2515.64647737 -2507.73559410
entropy T*S EENTRO = -0.18701448
eigenvalues EBANDS = -630.78022169
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -51.52299892 eV
energy without entropy = -51.33598445 energy(sigma->0) = -51.46066077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) : 0.4244204E+00 (-0.6073717E-02)
number of electron 56.9999997 magnetization
augmentation part 2.6900686 magnetization
Broyden mixing:
rms(total) = 0.15950E+01 rms(broyden)= 0.15949E+01
rms(prec ) = 0.19805E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4211
2.1990 1.0961 0.5542 0.5542 0.5151 0.5151 0.1921 0.1921 0.1095 0.0633
0.0633 0.0874 0.0665 0.0534 0.0549
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = -126.12832661
-Hartree energ DENC = -2059.49967619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 170.49144403
PAW double counting = 2517.51876280 -2509.60960574
entropy T*S EENTRO = -0.29883397
eigenvalues EBANDS = -629.14366706
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -51.09857850 eV
energy without entropy = -50.79974452 energy(sigma->0) = -50.99896717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.2818162E+00 (-0.3894444E+00)
number of electron 56.9999932 magnetization
augmentation part 1.7405373 magnetization
Broyden mixing:
rms(total) = 0.33525E+01 rms(broyden)= 0.33501E+01
rms(prec ) = 0.41738E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4247
2.2491 1.2749 0.5812 0.5812 0.4372 0.4372 0.3527 0.1914 0.1914 0.1090
0.0633 0.0633 0.0876 0.0664 0.0534 0.0549
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = -126.12832661
-Hartree energ DENC = -2062.34840821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 170.51272372
PAW double counting = 2529.44799505 -2521.52988514
entropy T*S EENTRO = -0.21160040
eigenvalues EBANDS = -626.69421735
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -51.38039468 eV
energy without entropy = -51.16879428 energy(sigma->0) = -51.30986122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 84
total energy-change (2. order) : 0.7864333E+00 (-0.9896703E+00)
number of electron 56.9999980 magnetization
augmentation part 2.1276707 magnetization
Broyden mixing:
rms(total) = 0.22733E+01 rms(broyden)= 0.22702E+01
rms(prec ) = 0.27826E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4005
2.2498 1.2603 0.5833 0.5833 0.4316 0.4316 0.3518 0.1918 0.1918 0.1092
0.0633 0.0633 0.0876 0.0665 0.0534 0.0548 0.0354
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = -126.12832661
-Hartree energ DENC = -2063.94041253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 170.63873710
PAW double counting = 2536.12204860 -2528.19865107
entropy T*S EENTRO = -0.27028395
eigenvalues EBANDS = -624.38839718
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -50.59396138 eV
energy without entropy = -50.32367743 energy(sigma->0) = -50.50386673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 84
total energy-change (2. order) : 0.3397506E+00 (-0.2368666E-01)
number of electron 56.9999995 magnetization
augmentation part 2.3572752 magnetization
Broyden mixing:
rms(total) = 0.18071E+01 rms(broyden)= 0.18065E+01
rms(prec ) = 0.22450E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3893
2.2509 1.1998 0.5372 0.5372 0.5172 0.3905 0.3905 0.1934 0.1934 0.1499
0.1499 0.1090 0.0633 0.0633 0.0877 0.0664 0.0534 0.0549
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = -126.12832661
-Hartree energ DENC = -2062.76237622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 170.62175864
PAW double counting = 2534.27167165 -2526.33306015
entropy T*S EENTRO = -0.22231882
eigenvalues EBANDS = -625.27288355
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -50.25421081 eV
energy without entropy = -50.03189199 energy(sigma->0) = -50.18010454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 93
total energy-change (2. order) : 0.1600710E+00 (-0.1451328E+00)
number of electron 57.0000015 magnetization
augmentation part 1.4551712 magnetization
Broyden mixing:
rms(total) = 0.20555E+01 rms(broyden)= 0.20523E+01
rms(prec ) = 0.25184E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3942
2.2292 1.2404 0.6381 0.6381 0.4517 0.4517 0.4438 0.2088 0.2088 0.1822
0.1822 0.1163 0.1088 0.0633 0.0633 0.0878 0.0664 0.0534 0.0549
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = -126.12832661
-Hartree energ DENC = -2064.48816015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 170.69328018
PAW double counting = 2538.40157553 -2530.49291598
entropy T*S EENTRO = -0.74627146
eigenvalues EBANDS = -622.90464553
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -50.09413977 eV
energy without entropy = -49.34786830 energy(sigma->0) = -49.84538261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 114
total energy-change (2. order) :-0.7321297E+00 (-0.8924176E+00)
number of electron 56.9999998 magnetization
augmentation part 2.8656574 magnetization
Broyden mixing:
rms(total) = 0.19558E+01 rms(broyden)= 0.19536E+01
rms(prec ) = 0.24334E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4215
2.2479 1.3914 0.7955 0.7955 0.4760 0.4760 0.4058 0.4058 0.2830 0.1901
0.1901 0.1373 0.1373 0.1088 0.0633 0.0633 0.0878 0.0664 0.0534 0.0549
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = -126.12832661
-Hartree energ DENC = -2060.65620424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 170.51568304
PAW double counting = 2530.20517232 -2522.27086151
entropy T*S EENTRO = -0.03377360
eigenvalues EBANDS = -628.02928316
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -50.82626950 eV
energy without entropy = -50.79249590 energy(sigma->0) = -50.81501163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) : 0.7010124E-01 (-0.1834258E+00)
number of electron 56.9999999 magnetization
augmentation part 2.8017938 magnetization
Broyden mixing:
rms(total) = 0.18280E+01 rms(broyden)= 0.18278E+01
rms(prec ) = 0.22547E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4183
2.2123 1.5514 0.7441 0.7441 0.4579 0.4579 0.4412 0.4412 0.3824 0.1916
0.1916 0.1860 0.1426 0.1426 0.1088 0.0633 0.0633 0.0878 0.0664 0.0534
0.0549
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = -126.12832661
-Hartree energ DENC = -2060.64960679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 170.51206818
PAW double counting = 2531.23159898 -2523.28050842
entropy T*S EENTRO = -0.14074430
eigenvalues EBANDS = -627.87197355
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -50.75616826 eV
energy without entropy = -50.61542396 energy(sigma->0) = -50.70925349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) : 0.1529754E+00 (-0.1448330E+00)
number of electron 57.0000039 magnetization
augmentation part 2.1096150 magnetization
Broyden mixing:
rms(total) = 0.17605E+01 rms(broyden)= 0.17594E+01
rms(prec ) = 0.21404E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4379
2.2236 1.6882 0.9030 0.4604 0.4604 0.5878 0.5878 0.5374 0.5374 0.2447
0.2447 0.1900 0.1900 0.1404 0.1404 0.1088 0.0633 0.0633 0.0878 0.0664
0.0534 0.0549
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = -126.12832661
-Hartree energ DENC = -2061.98055047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 170.51830762
PAW double counting = 2531.41955891 -2523.47274874
entropy T*S EENTRO = -0.45618895
eigenvalues EBANDS = -626.07456883
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -50.60319282 eV
energy without entropy = -50.14700387 energy(sigma->0) = -50.45112983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 105
total energy-change (2. order) : 0.1249013E+00 (-0.2447970E-01)
number of electron 57.0000036 magnetization
augmentation part 2.1006189 magnetization
Broyden mixing:
rms(total) = 0.17031E+01 rms(broyden)= 0.17029E+01
rms(prec ) = 0.20816E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4483
2.2375 1.6900 0.9688 0.7111 0.7111 0.4634 0.4634 0.4975 0.4975 0.3164
0.3164 0.2784 0.1906 0.1906 0.1407 0.1407 0.1088 0.0633 0.0633 0.0878
0.0664 0.0534 0.0549
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = -126.12832661
-Hartree energ DENC = -2062.09939796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 170.48396171
PAW double counting = 2531.42431123 -2523.46768713
entropy T*S EENTRO = -0.51674106
eigenvalues EBANDS = -625.74573592
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -50.47829149 eV
energy without entropy = -49.96155043 energy(sigma->0) = -50.30604447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) : 0.2465693E+00 (-0.7327877E-01)
number of electron 56.9999997 magnetization
augmentation part 2.5962795 magnetization
Broyden mixing:
rms(total) = 0.15567E+01 rms(broyden)= 0.15554E+01
rms(prec ) = 0.19361E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4835
2.1487 2.1487 1.0132 0.9381 0.9381 0.4637 0.4637 0.4872 0.4872 0.4050
0.3253 0.3253 0.2999 0.1904 0.1904 0.1407 0.1407 0.1088 0.0633 0.0633
0.0878 0.0664 0.0534 0.0549
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = -126.12832661
-Hartree energ DENC = -2061.44251579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 170.43236928
PAW double counting = 2529.93920740 -2521.96454292
entropy T*S EENTRO = -0.35939623
eigenvalues EBANDS = -626.27984157
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -50.23172219 eV
energy without entropy = -49.87232596 energy(sigma->0) = -50.11192345
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) : 0.2537320E+00 (-0.1596620E-01)
number of electron 56.9999990 magnetization
augmentation part 2.2381522 magnetization
Broyden mixing:
rms(total) = 0.91592E+00 rms(broyden)= 0.91527E+00
rms(prec ) = 0.11383E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4999
2.3710 2.3710 1.0088 0.7721 0.7721 0.6951 0.6951 0.4648 0.4648 0.3790
0.3790 0.3250 0.3250 0.3145 0.1905 0.1905 0.1407 0.1407 0.1088 0.0633
0.0633 0.0878 0.0664 0.0534 0.0549
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = -126.12832661
-Hartree energ DENC = -2062.48507358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 170.44087083
PAW double counting = 2531.31222319 -2523.33924008
entropy T*S EENTRO = -0.65675522
eigenvalues EBANDS = -624.69301302
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -49.97799023 eV
energy without entropy = -49.32123501 energy(sigma->0) = -49.75907182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 90
total energy-change (2. order) :-0.1657216E-01 (-0.8954057E-02)
number of electron 56.9999992 magnetization
augmentation part 2.4090225 magnetization
Broyden mixing:
rms(total) = 0.10849E+01 rms(broyden)= 0.10847E+01
rms(prec ) = 0.13495E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5276
2.5062 2.5062 1.2157 0.9457 0.9457 0.6634 0.4644 0.4644 0.5516 0.5516
0.3758 0.3758 0.3334 0.3334 0.3253 0.1905 0.1905 0.1407 0.1407 0.1088
0.0633 0.0633 0.0878 0.0664 0.0534 0.0549
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = -126.12832661
-Hartree energ DENC = -2062.14992731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 170.44258894
PAW double counting = 2530.55714561 -2522.58274754
entropy T*S EENTRO = -0.51488499
eigenvalues EBANDS = -625.18973475
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -49.99456239 eV
energy without entropy = -49.47967740 energy(sigma->0) = -49.82293406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------