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 22:31:08
running on 2 total cores
distrk: each k-point on 2 cores, 1 groups
distr: one band on NCORE= 1 cores, 2 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = 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 = 2
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 0.393 0.482 0.469- 3 1.63 2 1.70 5 1.76 7 1.81
2 0.453 0.546 0.515- 1 1.70 4 1.76
3 0.364 0.386 0.502- 6 1.45 1 1.63
4 0.522 0.483 0.555- 9 1.09 20 1.17 2 1.76
5 0.323 0.546 0.504- 11 1.06 13 1.06 12 1.08 1 1.76
6 0.352 0.323 0.574- 15 1.02 16 1.12 14 1.13 3 1.45
7 0.379 0.472 0.350- 18 1.07 17 1.07 19 1.08 1 1.81
8 0.484 0.364 0.569-
9 0.539 0.441 0.501- 4 1.09
10 0.632 0.480 0.551-
11 0.281 0.514 0.475- 5 1.06
12 0.327 0.551 0.576- 5 1.08
13 0.330 0.613 0.484- 5 1.06
14 0.367 0.251 0.574- 6 1.13
15 0.392 0.353 0.605- 6 1.02
16 0.321 0.336 0.636- 6 1.12
17 0.364 0.534 0.320- 7 1.07
18 0.406 0.456 0.290- 7 1.07
19 0.338 0.445 0.312- 7 1.08
20 0.567 0.522 0.586- 4 1.17
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 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
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 constrained 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)
0.392541900 0.482159870 0.468934100
0.453467950 0.545614070 0.515380340
0.364005910 0.386030550 0.502454070
0.521879630 0.482965420 0.554877550
0.323230570 0.545629720 0.504280310
0.351578720 0.323448210 0.574490630
0.379247260 0.472107430 0.349765330
0.483563300 0.364115100 0.568744760
0.538914290 0.440689770 0.500587990
0.631861030 0.479910290 0.550725270
0.281207030 0.514281500 0.475279820
0.326533470 0.550689570 0.575673390
0.329744110 0.613012440 0.483781610
0.366682900 0.250521400 0.574203340
0.391519540 0.352525150 0.605466870
0.321321370 0.335870720 0.636203670
0.363659000 0.533897040 0.320093650
0.406289180 0.456102940 0.290155410
0.338236320 0.444716950 0.311711810
0.567012780 0.522180380 0.585755620
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
----------------------------------------------------------------------------------------
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= 34
number of dos NEDOS = 301 number of ions NIONS = 20
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 2 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 = 45.0000 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 = 0.74E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 225.00 1518.37
Fermi-wavevector in a.u.,A,eV,Ry = 0.352702 0.666511 1.692549 0.124399
Thomas-Fermi vector in A = 1.266362
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 11
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)
0.39254190 0.48215987 0.46893410
0.45346795 0.54561407 0.51538034
0.36400591 0.38603055 0.50245407
0.52187963 0.48296542 0.55487755
0.32323057 0.54562972 0.50428031
0.35157872 0.32344821 0.57449063
0.37924726 0.47210743 0.34976533
0.48356330 0.36411510 0.56874476
0.53891429 0.44068977 0.50058799
0.63186103 0.47991029 0.55072527
0.28120703 0.51428150 0.47527982
0.32653347 0.55068957 0.57567339
0.32974411 0.61301244 0.48378161
0.36668290 0.25052140 0.57420334
0.39151954 0.35252515 0.60546687
0.32132137 0.33587072 0.63620367
0.36365900 0.53389704 0.32009365
0.40628918 0.45610294 0.29015541
0.33823632 0.44471695 0.31171181
0.56701278 0.52218038 0.58575562
position of ions in cartesian coordinates (Angst):
7.85083800 7.23239805 7.03401150
9.06935900 8.18421105 7.73070510
7.28011820 5.79045825 7.53681105
10.43759260 7.24448130 8.32316325
6.46461140 8.18444580 7.56420465
7.03157440 4.85172315 8.61735945
7.58494520 7.08161145 5.24647995
9.67126600 5.46172650 8.53117140
10.77828580 6.61034655 7.50881985
12.63722060 7.19865435 8.26087905
5.62414060 7.71422250 7.12919730
6.53066940 8.26034355 8.63510085
6.59488220 9.19518660 7.25672415
7.33365800 3.75782100 8.61305010
7.83039080 5.28787725 9.08200305
6.42642740 5.03806080 9.54305505
7.27318000 8.00845560 4.80140475
8.12578360 6.84154410 4.35233115
6.76472640 6.67075425 4.67567715
11.34025560 7.83270570 8.78633430
--------------------------------------------------------------------------------------------------------
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 349492. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1810. kBytes
fftplans : 87706. kBytes
grid : 207603. kBytes
one-center: 61. kBytes
wavefun : 22312. 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 45.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1490
Maximum index for augmentation-charges 2269 (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 : 84
total energy-change (2. order) : 0.3690918E+03 (-0.9290873E+03)
number of electron 45.0000000 magnetization
augmentation part 45.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2617.10754047
-Hartree energ DENC = -3851.42339064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 127.67945700
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = 0.02501839
eigenvalues EBANDS = -255.90854039
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 369.09175761 eV
energy without entropy = 369.06673921 energy(sigma->0) = 369.08341814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.2752603E+03 (-0.2586535E+03)
number of electron 45.0000000 magnetization
augmentation part 45.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2617.10754047
-Hartree energ DENC = -3851.42339064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 127.67945700
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.04185607
eigenvalues EBANDS = -531.10196789
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 93.83145564 eV
energy without entropy = 93.87331171 energy(sigma->0) = 93.84540766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.1714511E+03 (-0.1689561E+03)
number of electron 45.0000000 magnetization
augmentation part 45.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2617.10754047
-Hartree energ DENC = -3851.42339064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 127.67945700
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -702.53852663
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -77.61966599 eV
energy without entropy = -77.56324703 energy(sigma->0) = -77.60085967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.2696871E+02 (-0.2679156E+02)
number of electron 45.0000000 magnetization
augmentation part 45.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2617.10754047
-Hartree energ DENC = -3851.42339064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 127.67945700
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -729.50723209
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.58837145 eV
energy without entropy = -104.53195249 energy(sigma->0) = -104.56956513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.7661139E+00 (-0.7619556E+00)
number of electron 45.0000044 magnetization
augmentation part 2.0506026 magnetization
Broyden mixing:
rms(total) = 0.19520E+01 rms(broyden)= 0.19506E+01
rms(prec ) = 0.21378E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2617.10754047
-Hartree energ DENC = -3851.42339064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 127.67945700
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -730.27334602
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.35448538 eV
energy without entropy = -105.29806642 energy(sigma->0) = -105.33567906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) : 0.1088122E+02 (-0.2847003E+01)
number of electron 45.0000037 magnetization
augmentation part 1.6999065 magnetization
Broyden mixing:
rms(total) = 0.97094E+00 rms(broyden)= 0.97058E+00
rms(prec ) = 0.10305E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1920
1.1920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2617.10754047
-Hartree energ DENC = -3949.78362128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 132.90653296
PAW double counting = 2090.29560410 -2079.74705085
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -625.20461824
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.47326508 eV
energy without entropy = -94.41684613 energy(sigma->0) = -94.45445877
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) : 0.1431154E+01 (-0.5136272E+00)
number of electron 45.0000038 magnetization
augmentation part 1.6852667 magnetization
Broyden mixing:
rms(total) = 0.48048E+00 rms(broyden)= 0.48037E+00
rms(prec ) = 0.50933E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3323
1.0719 1.5927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2617.10754047
-Hartree energ DENC = -3984.85180090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 134.93657183
PAW double counting = 2926.48008630 -2915.98487006
entropy T*S EENTRO = -0.05641029
eigenvalues EBANDS = -590.68199555
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93.04211149 eV
energy without entropy = -92.98570120 energy(sigma->0) = -93.02330806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) : 0.3721203E+00 (-0.1015214E+00)
number of electron 45.0000038 magnetization
augmentation part 1.6768759 magnetization
Broyden mixing:
rms(total) = 0.19970E+00 rms(broyden)= 0.19966E+00
rms(prec ) = 0.21868E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4086
2.1000 1.2643 0.8616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2617.10754047
-Hartree energ DENC = -4007.03220690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 136.27302307
PAW double counting = 3439.31318305 -3428.83575371
entropy T*S EENTRO = -0.05634033
eigenvalues EBANDS = -569.44820355
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.66999120 eV
energy without entropy = -92.61365087 energy(sigma->0) = -92.65121109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) : 0.1059215E+00 (-0.2290310E-01)
number of electron 45.0000038 magnetization
augmentation part 1.6662599 magnetization
Broyden mixing:
rms(total) = 0.66888E-01 rms(broyden)= 0.66835E-01
rms(prec ) = 0.83774E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2937
2.1535 1.3830 0.8191 0.8191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2617.10754047
-Hartree energ DENC = -4020.67411385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.01690319
PAW double counting = 3697.54765835 -3687.05790951
entropy T*S EENTRO = -0.05570417
eigenvalues EBANDS = -556.45721091
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.56406971 eV
energy without entropy = -92.50836554 energy(sigma->0) = -92.54550165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) : 0.1809107E-01 (-0.4638970E-02)
number of electron 45.0000038 magnetization
augmentation part 1.6714262 magnetization
Broyden mixing:
rms(total) = 0.34433E-01 rms(broyden)= 0.34409E-01
rms(prec ) = 0.52164E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2765
2.1953 1.4683 1.1051 0.9405 0.6732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2617.10754047
-Hartree energ DENC = -4024.25378314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.15414495
PAW double counting = 3720.32263800 -3709.81587527
entropy T*S EENTRO = -0.05608023
eigenvalues EBANDS = -553.01333013
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.54597865 eV
energy without entropy = -92.48989842 energy(sigma->0) = -92.52728524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) : 0.9713553E-02 (-0.2021477E-02)
number of electron 45.0000038 magnetization
augmentation part 1.6690301 magnetization
Broyden mixing:
rms(total) = 0.23635E-01 rms(broyden)= 0.23627E-01
rms(prec ) = 0.37341E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2946
2.1131 2.1131 1.0047 1.0047 0.8625 0.6694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2617.10754047
-Hartree energ DENC = -4028.99795974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.28928080
PAW double counting = 3731.63107400 -3721.11742476
entropy T*S EENTRO = -0.05552984
eigenvalues EBANDS = -548.40201273
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.53626509 eV
energy without entropy = -92.48073526 energy(sigma->0) = -92.51775515
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) : 0.3832334E-02 (-0.5412975E-03)
number of electron 45.0000038 magnetization
augmentation part 1.6685911 magnetization
Broyden mixing:
rms(total) = 0.12701E-01 rms(broyden)= 0.12698E-01
rms(prec ) = 0.25029E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3720
2.5109 2.5109 1.1642 1.1642 0.8128 0.8128 0.6280
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2617.10754047
-Hartree energ DENC = -4032.69343694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.36881293
PAW double counting = 3720.09766526 -3709.57390429
entropy T*S EENTRO = -0.05589653
eigenvalues EBANDS = -544.79198035
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.53243276 eV
energy without entropy = -92.47653622 energy(sigma->0) = -92.51380058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) : 0.1549253E-02 (-0.3437423E-03)
number of electron 45.0000038 magnetization
augmentation part 1.6675765 magnetization
Broyden mixing:
rms(total) = 0.93965E-02 rms(broyden)= 0.93946E-02
rms(prec ) = 0.17048E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4201
2.6462 2.6462 1.3672 1.3672 0.9468 0.9468 0.8206 0.6197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2617.10754047
-Hartree energ DENC = -4036.96178735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.45411712
PAW double counting = 3712.77455014 -3702.24429664
entropy T*S EENTRO = -0.05575774
eigenvalues EBANDS = -540.61401622
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.53088351 eV
energy without entropy = -92.47512577 energy(sigma->0) = -92.51229759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.3014656E-02 (-0.2393033E-03)
number of electron 45.0000038 magnetization
augmentation part 1.6677549 magnetization
Broyden mixing:
rms(total) = 0.59197E-02 rms(broyden)= 0.59165E-02
rms(prec ) = 0.10808E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5676
3.9800 2.4311 2.1063 1.2569 0.9184 0.9184 1.0334 0.8443 0.6194
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2617.10754047
-Hartree energ DENC = -4039.90649292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.49538119
PAW double counting = 3709.32371872 -3698.79202022
entropy T*S EENTRO = -0.05555498
eigenvalues EBANDS = -537.71523713
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.53389816 eV
energy without entropy = -92.47834318 energy(sigma->0) = -92.51537984
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) :-0.4496057E-02 (-0.1141001E-03)
number of electron 45.0000038 magnetization
augmentation part 1.6671414 magnetization
Broyden mixing:
rms(total) = 0.34488E-02 rms(broyden)= 0.34475E-02
rms(prec ) = 0.59444E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6433
4.6765 2.4488 2.1732 1.5750 1.1319 1.1319 0.9254 0.9254 0.8238 0.6207
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2617.10754047
-Hartree energ DENC = -4042.26522899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.51863788
PAW double counting = 3705.61818366 -3695.08557127
entropy T*S EENTRO = -0.05561267
eigenvalues EBANDS = -535.38511001
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.53839422 eV
energy without entropy = -92.48278155 energy(sigma->0) = -92.51985666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.5385086E-02 (-0.7089352E-04)
number of electron 45.0000038 magnetization
augmentation part 1.6668986 magnetization
Broyden mixing:
rms(total) = 0.28056E-02 rms(broyden)= 0.28034E-02
rms(prec ) = 0.41473E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7382
5.8096 2.7014 2.3203 1.7146 1.1443 1.1443 0.9544 0.9544 0.6205 0.8783
0.8783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2617.10754047
-Hartree energ DENC = -4043.03795926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.51742828
PAW double counting = 3707.16401533 -3696.63073729
entropy T*S EENTRO = -0.05569300
eigenvalues EBANDS = -534.61714054
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.54377930 eV
energy without entropy = -92.48808630 energy(sigma->0) = -92.52521497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.3550910E-02 (-0.2632135E-04)
number of electron 45.0000038 magnetization
augmentation part 1.6670840 magnetization
Broyden mixing:
rms(total) = 0.13021E-02 rms(broyden)= 0.13016E-02
rms(prec ) = 0.22398E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8504
6.5666 3.2838 2.2434 2.0895 1.3690 1.1480 1.1480 0.9798 0.9798 0.8941
0.8826 0.6206
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2617.10754047
-Hartree energ DENC = -4043.32201798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.51143282
PAW double counting = 3708.13158826 -3697.59816487
entropy T*S EENTRO = -0.05566611
eigenvalues EBANDS = -534.33080952
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.54733021 eV
energy without entropy = -92.49166410 energy(sigma->0) = -92.52877484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) :-0.2762534E-02 (-0.2681858E-04)
number of electron 45.0000038 magnetization
augmentation part 1.6669067 magnetization
Broyden mixing:
rms(total) = 0.10395E-02 rms(broyden)= 0.10388E-02
rms(prec ) = 0.14498E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8961
7.2364 3.6502 2.3170 2.3170 1.4017 1.4017 1.0297 1.0297 0.6206 0.9608
0.9608 0.8619 0.8619
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2617.10754047
-Hartree energ DENC = -4043.47319351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.50760753
PAW double counting = 3708.85143565 -3698.31812110
entropy T*S EENTRO = -0.05563433
eigenvalues EBANDS = -534.17849417
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.55009275 eV
energy without entropy = -92.49445842 energy(sigma->0) = -92.53154797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) :-0.1015166E-02 (-0.7318822E-05)
number of electron 45.0000038 magnetization
augmentation part 1.6670580 magnetization
Broyden mixing:
rms(total) = 0.63625E-03 rms(broyden)= 0.63602E-03
rms(prec ) = 0.89294E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9498
7.7112 4.1570 2.3992 2.3992 1.8434 1.2079 1.2079 1.0752 1.0752 0.6207
0.9539 0.9539 0.8459 0.8459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2617.10754047
-Hartree energ DENC = -4043.42991384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.50376233
PAW double counting = 3708.66025494 -3698.12655413
entropy T*S EENTRO = -0.05566171
eigenvalues EBANDS = -534.21930270
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.55110791 eV
energy without entropy = -92.49544621 energy(sigma->0) = -92.53255401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) :-0.5331641E-03 (-0.3847703E-05)
number of electron 45.0000038 magnetization
augmentation part 1.6669888 magnetization
Broyden mixing:
rms(total) = 0.40982E-03 rms(broyden)= 0.40937E-03
rms(prec ) = 0.56513E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9812
8.0901 4.6475 2.5480 2.5480 1.8202 1.4471 1.0588 1.0588 0.6207 1.2148
0.9385 0.9385 1.0892 0.8490 0.8490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2617.10754047
-Hartree energ DENC = -4043.44983906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.50349498
PAW double counting = 3708.47012843 -3697.93654542
entropy T*S EENTRO = -0.05565887
eigenvalues EBANDS = -534.19952830
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.55164108 eV
energy without entropy = -92.49598221 energy(sigma->0) = -92.53308812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.2148159E-03 (-0.9626850E-06)
number of electron 45.0000038 magnetization
augmentation part 1.6669607 magnetization
Broyden mixing:
rms(total) = 0.20937E-03 rms(broyden)= 0.20925E-03
rms(prec ) = 0.31818E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0421
8.4080 5.2874 2.9580 2.5010 1.8970 1.8970 1.1006 1.1006 1.1966 1.1966
0.6207 0.9321 0.9321 0.8686 0.8686 0.9083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2617.10754047
-Hartree energ DENC = -4043.44619093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.50314301
PAW double counting = 3708.29599120 -3697.76247677
entropy T*S EENTRO = -0.05565742
eigenvalues EBANDS = -534.20297217
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.55185589 eV
energy without entropy = -92.49619848 energy(sigma->0) = -92.53330342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.1401449E-03 (-0.6702053E-06)
number of electron 45.0000038 magnetization
augmentation part 1.6669493 magnetization
Broyden mixing:
rms(total) = 0.14164E-03 rms(broyden)= 0.14154E-03
rms(prec ) = 0.20015E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0585
8.4814 5.5625 3.0897 2.6592 2.2919 1.6317 1.6317 1.0984 1.0984 0.6207
1.1536 1.1536 0.9472 0.9472 0.8652 0.8652 0.8966
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2617.10754047
-Hartree energ DENC = -4043.44779800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.50302050
PAW double counting = 3708.24452207 -3697.71097212
entropy T*S EENTRO = -0.05565605
eigenvalues EBANDS = -534.20141962
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.55199604 eV
energy without entropy = -92.49633999 energy(sigma->0) = -92.53344402
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 64
total energy-change (2. order) :-0.6104829E-04 (-0.1984393E-06)
number of electron 45.0000038 magnetization
augmentation part 1.6669702 magnetization
Broyden mixing:
rms(total) = 0.93051E-04 rms(broyden)= 0.92944E-04
rms(prec ) = 0.12432E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0691
8.6616 5.8145 3.5473 2.5181 2.4011 1.8220 1.8220 1.0990 1.0990 1.2005
1.2005 0.6207 0.9424 0.9424 0.8509 0.8509 0.9253 0.9253
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2617.10754047
-Hartree energ DENC = -4043.45149481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.50289522
PAW double counting = 3708.28531967 -3697.75175467
entropy T*S EENTRO = -0.05565446
eigenvalues EBANDS = -534.19767522
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.55205709 eV
energy without entropy = -92.49640262 energy(sigma->0) = -92.53350560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 56
total energy-change (2. order) :-0.1856875E-04 (-0.3936931E-07)
number of electron 45.0000038 magnetization
augmentation part 1.6669772 magnetization
Broyden mixing:
rms(total) = 0.80720E-04 rms(broyden)= 0.80707E-04
rms(prec ) = 0.99024E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0688
8.7889 6.0071 3.8319 2.5622 2.5622 1.9038 1.5814 1.1010 1.1010 1.2331
1.2331 1.1228 1.1228 0.6207 0.9463 0.9463 0.9119 0.8652 0.8652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2617.10754047
-Hartree energ DENC = -4043.45401964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.50292038
PAW double counting = 3708.27259815 -3697.73903846
entropy T*S EENTRO = -0.05565579
eigenvalues EBANDS = -534.19518747
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.55207566 eV
energy without entropy = -92.49641986 energy(sigma->0) = -92.53352373
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 64
total energy-change (2. order) :-0.1720204E-03 (-0.5931027E-03)
number of electron 45.0000038 magnetization
augmentation part 1.6669763 magnetization
Broyden mixing:
rms(total) = 0.53468E-04 rms(broyden)= 0.53436E-04
rms(prec ) = 0.64073E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9868
8.7840 6.0704 3.9071 2.5559 2.5559 1.9009 1.5199 1.1163 1.1163 1.2148
1.2148 1.1568 1.1568 0.6207 0.9433 0.9433 0.8652 0.8652 0.9122 0.3167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2617.10754047
-Hartree energ DENC = -4043.45542042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.50298732
PAW double counting = 3708.29683452 -3697.76329533
entropy T*S EENTRO = -0.05565600
eigenvalues EBANDS = -534.19400494
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.55224768 eV
energy without entropy = -92.49659168 energy(sigma->0) = -92.53369568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.4923284E-03 (-0.3281120E-03)
number of electron 45.0000038 magnetization
augmentation part 1.6668664 magnetization
Broyden mixing:
rms(total) = 0.15316E-02 rms(broyden)= 0.15307E-02
rms(prec ) = 0.15382E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9041
8.8183 6.0958 3.9990 2.5489 2.5489 1.9786 1.5238 1.3212 1.3212 1.1023
1.1023 0.6207 1.0595 1.0595 0.9437 0.9437 0.8674 0.8674 0.8961 0.0152
0.3529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2617.10754047
-Hartree energ DENC = -4043.45573499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.50300135
PAW double counting = 3708.29697831 -3697.76344632
entropy T*S EENTRO = -0.05565582
eigenvalues EBANDS = -534.19418972
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.55274001 eV
energy without entropy = -92.49708418 energy(sigma->0) = -92.53418806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 56
total energy-change (2. order) : 0.5078959E-05 ( 0.1589484E-03)
number of electron 45.0000038 magnetization
augmentation part 1.6669553 magnetization
Broyden mixing:
rms(total) = 0.36803E-03 rms(broyden)= 0.36614E-03
rms(prec ) = 0.36810E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8143
8.8108 6.1230 4.0166 2.5174 2.5174 2.0272 1.4117 1.4117 1.3905 1.0989
1.0989 1.0131 1.0131 0.9467 0.9467 0.8899 0.8683 0.8683 0.6207 0.0981
0.0129 0.2128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2617.10754047
-Hartree energ DENC = -4043.45588463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.50299926
PAW double counting = 3708.28451102 -3697.75098082
entropy T*S EENTRO = -0.05565583
eigenvalues EBANDS = -534.19403111
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.55273493 eV
energy without entropy = -92.49707909 energy(sigma->0) = -92.53418298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.3209343E+02 (-0.2652757E+02)
number of electron 45.0000036 magnetization
augmentation part 1.4698478 magnetization
Broyden mixing:
rms(total) = 0.29663E+01 rms(broyden)= 0.29659E+01
rms(prec ) = 0.29876E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7358
8.8076 6.1237 4.0178 2.5094 2.5094 2.0240 1.4219 1.4049 1.4049 1.1012
1.1012 1.0185 1.0185 0.9476 0.9476 0.8866 0.8675 0.8675 0.6207 0.2212
0.0884 0.0000 0.0129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2617.10754047
-Hartree energ DENC = -4043.45584792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.50299822
PAW double counting = 3708.28087511 -3697.74734480
entropy T*S EENTRO = -0.06930125
eigenvalues EBANDS = -566.27384906
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -124.64616252 eV
energy without entropy = -124.57686127 energy(sigma->0) = -124.62306210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) : 0.3239708E+02 (-0.4738923E+02)
number of electron 45.0000031 magnetization
augmentation part 1.6444679 magnetization
Broyden mixing:
rms(total) = 0.67846E-01 rms(broyden)= 0.55802E-01
rms(prec ) = 0.58877E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6635
8.8084 6.1237 4.0195 2.5093 2.5093 2.0225 1.4314 1.4035 1.4035 1.1009
1.1009 1.0165 1.0165 0.9475 0.9475 0.8838 0.8674 0.8674 0.6207 0.2178
0.0926 0.0001 0.0000 0.0129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2617.10754047
-Hartree energ DENC = -4043.43519792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.53896096
PAW double counting = 3708.55801116 -3698.02441926
entropy T*S EENTRO = -0.05567384
eigenvalues EBANDS = -533.94706763
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.24907934 eV
energy without entropy = -92.19340550 energy(sigma->0) = -92.23052139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 70
total energy-change (2. order) :-0.2922776E+00 (-0.2436129E+00)
number of electron 45.0000040 magnetization
augmentation part 1.6719657 magnetization
Broyden mixing:
rms(total) = 0.28815E-01 rms(broyden)= 0.26783E-01
rms(prec ) = 0.28795E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6081
8.8115 6.1207 4.0223 2.5053 2.5053 2.0382 1.4543 1.4045 1.4045 1.0986
1.0986 1.0112 1.0112 0.9450 0.9450 0.8779 0.8690 0.8690 0.6207 0.2422
0.2422 0.0896 0.0042 0.0000 0.0126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2617.10754047
-Hartree energ DENC = -4042.39901327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.45680717
PAW double counting = 3719.53573162 -3708.98448250
entropy T*S EENTRO = -0.05594394
eigenvalues EBANDS = -535.21076325
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.54135699 eV
energy without entropy = -92.48541304 energy(sigma->0) = -92.52270901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.1074459E-01 (-0.5133516E-02)
number of electron 45.0000038 magnetization
augmentation part 1.6695802 magnetization
Broyden mixing:
rms(total) = 0.13012E-01 rms(broyden)= 0.12824E-01
rms(prec ) = 0.13785E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5785
8.8124 6.1192 4.0323 2.5181 2.5181 2.0141 1.5019 1.3821 1.3821 1.1010
1.1010 1.0241 1.0241 0.9479 0.9479 0.8715 0.8674 0.8674 0.6207 0.2928
0.3765 0.3765 0.3264 0.0042 0.0000 0.0126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2617.10754047
-Hartree energ DENC = -4043.05993546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.47691099
PAW double counting = 3710.53814711 -3699.99603154
entropy T*S EENTRO = -0.05561980
eigenvalues EBANDS = -534.57188006
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.55210158 eV
energy without entropy = -92.49648178 energy(sigma->0) = -92.53356165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.5817170E-03 ( 0.4473154E-03)
number of electron 45.0000038 magnetization
augmentation part 1.6684224 magnetization
Broyden mixing:
rms(total) = 0.99699E-02 rms(broyden)= 0.99579E-02
rms(prec ) = 0.10577E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5230
8.8122 6.1191 4.0319 2.5181 2.5181 2.0133 1.5036 1.3815 1.3815 1.1009
1.1009 1.0243 1.0243 0.9476 0.9476 0.8712 0.8674 0.8674 0.6207 0.3151
0.3689 0.3689 0.3140 0.0861 0.0042 0.0000 0.0126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2617.10754047
-Hartree energ DENC = -4043.35082981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.49175415
PAW double counting = 3714.29871591 -3703.75803082
entropy T*S EENTRO = -0.05558831
eigenvalues EBANDS = -534.29501160
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.55268330 eV
energy without entropy = -92.49709499 energy(sigma->0) = -92.53415386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.1280260E-02 (-0.5641102E-03)
number of electron 45.0000038 magnetization
augmentation part 1.6682312 magnetization
Broyden mixing:
rms(total) = 0.10288E-01 rms(broyden)= 0.10286E-01
rms(prec ) = 0.10681E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5030
8.8119 6.1252 4.0377 2.5134 2.5134 2.0072 1.5456 1.3574 1.3574 1.0998
1.0998 1.0277 1.0277 0.9432 0.9432 0.8711 0.8680 0.8680 0.6207 0.4276
0.4276 0.4862 0.4862 0.3330 0.2671 0.0042 0.0000 0.0126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2617.10754047
-Hartree energ DENC = -4043.33540506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.49219564
PAW double counting = 3714.34207316 -3703.80192304
entropy T*S EENTRO = -0.05562352
eigenvalues EBANDS = -534.31158792
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.55396356 eV
energy without entropy = -92.49834003 energy(sigma->0) = -92.53542238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) : 0.3942134E-04 ( 0.7135959E-03)
number of electron 45.0000038 magnetization
augmentation part 1.6683747 magnetization
Broyden mixing:
rms(total) = 0.83560E-02 rms(broyden)= 0.83549E-02
rms(prec ) = 0.88497E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5170
8.8162 6.1156 4.0461 2.5285 2.5285 2.0113 0.9525 0.9525 0.6125 1.5065
1.3921 1.3921 1.1037 1.1037 1.0199 1.0199 0.9472 0.9472 0.8694 0.8676
0.8676 0.6207 0.6381 0.6381 0.4116 0.0675 0.0042 0.0000 0.0126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2617.10754047
-Hartree energ DENC = -4043.33289012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.49232725
PAW double counting = 3714.40381054 -3703.86374702
entropy T*S EENTRO = -0.05563236
eigenvalues EBANDS = -534.31409961
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.55392414 eV
energy without entropy = -92.49829178 energy(sigma->0) = -92.53538002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.8548744E-03 ( 0.1060552E-02)
number of electron 45.0000038 magnetization
augmentation part 1.6681106 magnetization
Broyden mixing:
rms(total) = 0.11658E-01 rms(broyden)= 0.11657E-01
rms(prec ) = 0.11893E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4637
8.8155 6.1171 4.0460 2.5365 2.5365 2.0143 0.5941 0.8898 0.8898 1.5134
1.3867 1.3867 1.1034 1.1034 1.0226 1.0226 0.9472 0.9472 0.8679 0.8679
0.8706 0.6207 0.6238 0.6238 0.4102 0.0708 0.0672 0.0042 0.0000 0.0126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2617.10754047
-Hartree energ DENC = -4043.34878324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.49411457
PAW double counting = 3714.16359966 -3703.62443265
entropy T*S EENTRO = -0.05564658
eigenvalues EBANDS = -534.29993795
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.55477901 eV
energy without entropy = -92.49913243 energy(sigma->0) = -92.53623015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.6969015E-05 ( 0.1931596E-02)
number of electron 45.0000038 magnetization
augmentation part 1.6681674 magnetization
Broyden mixing:
rms(total) = 0.74480E-02 rms(broyden)= 0.74475E-02
rms(prec ) = 0.78232E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4593
8.8168 6.1450 4.0640 2.5386 2.5386 2.0730 1.0205 0.8046 1.5083 1.3809
1.3809 0.8844 0.8844 1.0970 1.0970 1.0246 1.0246 0.9526 0.9526 0.8860
0.8659 0.8659 0.6207 0.6245 0.6245 0.4196 0.0636 0.0636 0.0042 0.0000
0.0126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2617.10754047
-Hartree energ DENC = -4043.34955516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.49421772
PAW double counting = 3713.90442772 -3703.36533581
entropy T*S EENTRO = -0.05564554
eigenvalues EBANDS = -534.29920210
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.55478598 eV
energy without entropy = -92.49914045 energy(sigma->0) = -92.53623747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) :-0.5511134E-03 ( 0.2196512E-02)
number of electron 45.0000038 magnetization
augmentation part 1.6682878 magnetization
Broyden mixing:
rms(total) = 0.75913E-02 rms(broyden)= 0.75911E-02
rms(prec ) = 0.79325E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4263
8.8136 6.1565 4.0718 2.5551 2.5551 1.2344 2.0516 0.7485 1.4735 1.3895
1.3895 0.9279 0.9279 1.0987 1.0987 1.0306 1.0306 0.9504 0.9504 0.8800
0.8669 0.8669 0.6207 0.6551 0.6551 0.4232 0.0681 0.0681 0.0675 0.0042
0.0000 0.0126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2617.10754047
-Hartree energ DENC = -4043.35698383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.49490159
PAW double counting = 3713.81681405 -3703.27806134
entropy T*S EENTRO = -0.05564423
eigenvalues EBANDS = -534.29267051
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.55533709 eV
energy without entropy = -92.49969287 energy(sigma->0) = -92.53678902
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) : 0.4143022E-05 ( 0.2730301E-02)
number of electron 45.0000038 magnetization
augmentation part 1.6681539 magnetization
Broyden mixing:
rms(total) = 0.65488E-02 rms(broyden)= 0.65486E-02
rms(prec ) = 0.69252E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4332
8.8248 6.1773 4.1091 2.0746 2.5480 2.5480 2.0828 0.7058 1.1368 1.1368
1.4529 1.4529 1.3677 1.0982 1.0982 1.0226 1.0226 0.9549 0.9549 0.8814
0.8653 0.8653 0.6207 0.7251 0.7251 0.4233 0.2372 0.0693 0.0693 0.0287
0.0042 0.0000 0.0126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2617.10754047
-Hartree energ DENC = -4043.35857860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.49499603
PAW double counting = 3713.77816910 -3703.23944818
entropy T*S EENTRO = -0.05564470
eigenvalues EBANDS = -534.29113378
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.55533295 eV
energy without entropy = -92.49968825 energy(sigma->0) = -92.53678472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 78
total energy-change (2. order) :-0.3758353E-03 ( 0.2887120E-02)
number of electron 45.0000038 magnetization
augmentation part 1.6680660 magnetization
Broyden mixing:
rms(total) = 0.11051E-01 rms(broyden)= 0.11051E-01
rms(prec ) = 0.11248E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3942
8.8236 6.1804 4.1073 2.1210 2.5481 2.5481 2.0849 0.7051 1.1482 1.1482
1.4552 1.4552 1.3718 1.0978 1.0978 1.0244 1.0244 0.9546 0.9546 0.8807
0.8652 0.8652 0.6207 0.7241 0.7241 0.4224 0.2477 0.0690 0.0690 0.0042
0.0000 0.0241 0.0241 0.0126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2617.10754047
-Hartree energ DENC = -4043.36552040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.49562071
PAW double counting = 3713.53441759 -3702.99608753
entropy T*S EENTRO = -0.05564712
eigenvalues EBANDS = -534.28479921
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.55570879 eV
energy without entropy = -92.50006167 energy(sigma->0) = -92.53715975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) : 0.3673597E-05 ( 0.3284233E-02)
number of electron 45.0000038 magnetization
augmentation part 1.6680578 magnetization
Broyden mixing:
rms(total) = 0.63198E-02 rms(broyden)= 0.63196E-02
rms(prec ) = 0.66405E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4097
8.8329 6.2234 4.1217 2.9480 2.5661 2.5661 2.0904 1.3656 1.3656 0.6987
1.4382 1.4382 1.3767 1.1003 1.1003 1.0412 1.0412 0.9537 0.9537 0.8991
0.8639 0.8639 0.6207 0.7629 0.7629 0.4083 0.3538 0.3538 0.0669 0.0669
0.0459 0.0304 0.0042 0.0000 0.0126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2617.10754047
-Hartree energ DENC = -4043.36775205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.49578687
PAW double counting = 3713.50239003 -3702.96411586
entropy T*S EENTRO = -0.05564746
eigenvalues EBANDS = -534.28267382
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.55570511 eV
energy without entropy = -92.50005766 energy(sigma->0) = -92.53715596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.1005189E-02 ( 0.2633103E-02)
number of electron 45.0000038 magnetization
augmentation part 1.6679927 magnetization
Broyden mixing:
rms(total) = 0.66840E-02 rms(broyden)= 0.66828E-02
rms(prec ) = 0.69538E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3771
8.8323 6.2354 4.1312 3.0234 2.5765 2.5765 2.0839 1.3927 1.3927 0.6984
1.5524 1.3584 1.3584 1.0988 1.0988 1.0320 1.0320 0.9556 0.9556 0.8891
0.8637 0.8637 0.6207 0.7663 0.7663 0.3832 0.3832 0.4099 0.0670 0.0670
0.0455 0.0303 0.0042 0.0000 0.0174 0.0126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2617.10754047
-Hartree energ DENC = -4043.37992632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.49660928
PAW double counting = 3713.19746149 -3702.65963504
entropy T*S EENTRO = -0.05564886
eigenvalues EBANDS = -534.27187804
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.55671030 eV
energy without entropy = -92.50106145 energy(sigma->0) = -92.53816068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) : 0.8976602E-05 ( 0.3573529E-02)
number of electron 45.0000038 magnetization
augmentation part 1.6679901 magnetization
Broyden mixing:
rms(total) = 0.53558E-02 rms(broyden)= 0.53549E-02
rms(prec ) = 0.56599E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3415
8.8324 6.2360 4.1308 3.0407 2.5750 2.5750 2.0830 1.4001 1.4001 0.6983
1.5522 1.3597 1.3597 1.0990 1.0990 1.0333 1.0333 0.9552 0.9552 0.8895
0.8638 0.8638 0.7648 0.7648 0.6207 0.3856 0.3856 0.4131 0.0669 0.0669
0.0042 0.0000 0.0461 0.0292 0.0292 0.0114 0.0126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2617.10754047
-Hartree energ DENC = -4043.37955253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.49661157
PAW double counting = 3713.18257886 -3702.64476023
entropy T*S EENTRO = -0.05564935
eigenvalues EBANDS = -534.27223681
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.55670133 eV
energy without entropy = -92.50105197 energy(sigma->0) = -92.53815154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.3803923E+03 (-0.3803899E+03)
number of electron 45.0000051 magnetization
augmentation part 1.5431214 magnetization
Broyden mixing:
rms(total) = 0.80831E+01 rms(broyden)= 0.80829E+01
rms(prec ) = 0.80888E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3038
8.8314 6.2487 4.1431 2.9970 2.5647 2.5647 2.0784 1.3883 1.3883 0.6984
1.5243 1.3754 1.3754 1.0991 1.0991 1.0393 1.0393 0.9548 0.9548 0.8840
0.8638 0.8638 0.6207 0.7591 0.7591 0.3857 0.3857 0.4098 0.0670 0.0670
0.0451 0.0303 0.0202 0.0126 0.0042 0.0011 0.0011 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2617.10754047
-Hartree energ DENC = -4043.38388488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.49688977
PAW double counting = 3713.09196328 -3702.55432888
entropy T*S EENTRO = -0.06948585
eigenvalues EBANDS = -914.64646870
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -472.94900807 eV
energy without entropy = -472.87952222 energy(sigma->0) = -472.92584612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) : 0.3804962E+03 (-0.6413186E+02)
number of electron 44.9999952 magnetization
augmentation part 1.6651252 magnetization
Broyden mixing:
rms(total) = 0.53195E-01 rms(broyden)= 0.10605E-01
rms(prec ) = 0.10921E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2715
8.8310 6.2487 4.1422 3.0094 2.5627 2.5627 2.0885 1.3881 1.3881 0.6984
1.4992 1.3846 1.3846 1.0992 1.0992 1.0400 1.0400 0.9549 0.9549 0.8851
0.8636 0.8636 0.6207 0.7589 0.7589 0.3853 0.3853 0.4117 0.0670 0.0670
0.0447 0.0149 0.0149 0.0303 0.0042 0.0216 0.0126 0.0000 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2617.10754047
-Hartree energ DENC = -4043.40496128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.54651303
PAW double counting = 3714.23219083 -3703.69425871
entropy T*S EENTRO = -0.05564909
eigenvalues EBANDS = -534.19299531
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.45285334 eV
energy without entropy = -92.39720425 energy(sigma->0) = -92.43430364
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 84
total energy-change (2. order) :-0.9884922E-01 (-0.1058781E-01)
number of electron 45.0000035 magnetization
augmentation part 1.6682706 magnetization
Broyden mixing:
rms(total) = 0.13371E-01 rms(broyden)= 0.82326E-02
rms(prec ) = 0.89057E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2516
8.8316 6.2495 4.1481 3.0063 2.5662 2.5662 2.0774 1.3655 1.3655 0.6981
1.5228 1.3774 1.3774 1.0990 1.0990 1.0382 1.0382 0.9554 0.9554 0.8817
0.8640 0.8640 0.7497 0.7497 0.6207 0.2577 0.2577 0.4399 0.4399 0.2795
0.0736 0.0688 0.0688 0.0340 0.0325 0.0262 0.0042 0.0126 0.0002 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2617.10754047
-Hartree energ DENC = -4043.13354095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.48877505
PAW double counting = 3709.66591545 -3699.12329999
entropy T*S EENTRO = -0.05576736
eigenvalues EBANDS = -534.51009194
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.55170256 eV
energy without entropy = -92.49593520 energy(sigma->0) = -92.53311344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 78
total energy-change (2. order) :-0.7426710E-02 ( 0.6499609E-02)
number of electron 45.0000037 magnetization
augmentation part 1.6680054 magnetization
Broyden mixing:
rms(total) = 0.63306E-02 rms(broyden)= 0.59584E-02
rms(prec ) = 0.62916E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2298
8.8308 6.2513 4.1491 2.9752 2.5639 2.5639 2.0721 1.3613 1.3613 0.6980
1.4955 1.3910 1.3910 1.1003 1.1003 1.0401 1.0401 0.9546 0.9546 0.8827
0.8641 0.8641 0.7534 0.7534 0.6207 0.3662 0.3662 0.4235 0.4235 0.3487
0.1236 0.0915 0.0684 0.0684 0.0345 0.0322 0.0261 0.0042 0.0126 0.0002
0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2617.10754047
-Hartree energ DENC = -4043.27991409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.49276843
PAW double counting = 3712.04883696 -3701.50939185
entropy T*S EENTRO = -0.05567076
eigenvalues EBANDS = -534.37206514
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.55912927 eV
energy without entropy = -92.50345851 energy(sigma->0) = -92.54057235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.1067718E-01 (-0.2696644E-02)
number of electron 45.0000038 magnetization
augmentation part 1.6674165 magnetization
Broyden mixing:
rms(total) = 0.38889E-01 rms(broyden)= 0.38885E-01
rms(prec ) = 0.38957E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2126
8.8315 6.2540 4.1565 2.9714 2.5620 2.5620 2.0758 1.3438 1.3438 0.6977
1.4910 1.3978 1.3978 1.1002 1.1002 1.0377 1.0377 0.9553 0.9553 0.8746
0.8622 0.8622 0.7685 0.7685 0.6207 0.5145 0.5145 0.4172 0.4172 0.3830
0.1637 0.1637 0.0815 0.0685 0.0685 0.0345 0.0322 0.0261 0.0042 0.0126
0.0002 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2617.10754047
-Hartree energ DENC = -4043.28324461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.49234646
PAW double counting = 3712.31692593 -3701.77751854
entropy T*S EENTRO = -0.05566662
eigenvalues EBANDS = -534.37895625
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.56980645 eV
energy without entropy = -92.51413983 energy(sigma->0) = -92.55125091
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 110
total energy-change (2. order) :-0.1046954E-02 ( 0.6154271E-02)
number of electron 45.0000038 magnetization
augmentation part 1.6676703 magnetization
Broyden mixing:
rms(total) = 0.92308E-02 rms(broyden)= 0.92221E-02
rms(prec ) = 0.94447E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1919
8.8338 6.2554 4.1620 2.9340 2.5564 2.5564 2.0980 1.3362 1.3362 1.4610
1.3980 1.3980 0.6976 1.0999 1.0999 0.6006 0.6006 1.0364 1.0364 0.9563
0.9563 0.8608 0.8608 0.8726 0.7746 0.7746 0.6207 0.4468 0.4076 0.3006
0.3006 0.2417 0.0831 0.0685 0.0685 0.0505 0.0345 0.0322 0.0261 0.0126
0.0042 0.0002 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2617.10754047
-Hartree energ DENC = -4043.29681320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.49297439
PAW double counting = 3712.08006935 -3701.54094183
entropy T*S EENTRO = -0.05566317
eigenvalues EBANDS = -534.36678613
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.57085340 eV
energy without entropy = -92.51519023 energy(sigma->0) = -92.55229901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.8615341E+05 (-0.8614765E+05)
number of electron 44.9974292 magnetization
augmentation part 0.7408979 magnetization
Broyden mixing:
rms(total) = 0.13251E+02 rms(broyden)= 0.13250E+02
rms(prec ) = 0.13361E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1632
8.8310 6.2543 4.1725 2.9168 2.5646 2.5646 2.0707 1.3233 1.3233 1.4588
1.4151 1.4151 0.6976 1.1002 1.1002 0.5974 0.5974 1.0359 1.0359 0.9559
0.9559 0.8611 0.8611 0.8690 0.7754 0.7754 0.6207 0.4455 0.3759 0.3759
0.2268 0.2268 0.0827 0.0685 0.0685 0.0511 0.0345 0.0322 0.0261 0.0126
0.0042 0.0002 0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2617.10754047
-Hartree energ DENC = -4043.30081073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.49310780
PAW double counting = 3712.03591313 -3701.49686989
entropy T*S EENTRO = -0.03538860
eigenvalues EBANDS = -86687.79715381
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86245.98489492 eV
energy without entropy = -86245.94950633 energy(sigma->0) = -86245.97309872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 116
total energy-change (2. order) :-0.1624396E+05 (-0.1028354E+06)
number of electron 44.9366005 magnetization
augmentation part 0.7440436 magnetization
Broyden mixing:
rms(total) = 0.39284E+02 rms(broyden)= 0.39284E+02
rms(prec ) = 0.39336E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1240
8.8035 6.2573 4.1196 2.6585 1.5886 2.1347 1.9025 0.9327 1.1904 1.1904
1.5125 1.5125 0.8023 0.8023 1.1278 1.0667 1.0667 0.9123 0.9123 0.7003
0.7003 0.6687 0.6687 0.5053 0.5053 0.2012 0.1106 0.1106 0.0894 0.0747
0.0381 0.0240 0.0240 0.0267 0.0119 0.0062 0.0003 0.0003 0.0002 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2617.10754047
-Hartree energ DENC = -4042.04911261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.74022245
PAW double counting = 3707.71655428 -3697.17738185
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -102933.23305787
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102489.94288737 eV
energy without entropy = -102489.88646841 energy(sigma->0) = -102489.92408105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) : 0.1004258E+06 (-0.2130931E+04)
number of electron 44.8241275 magnetization
augmentation part 0.6660970 magnetization
Broyden mixing:
rms(total) = 0.22121E+02 rms(broyden)= 0.22120E+02
rms(prec ) = 0.22192E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1041
8.8035 6.3126 4.1380 2.7671 1.6078 2.1496 1.0500 1.9020 1.2687 1.2687
1.4950 1.4950 0.6895 0.6895 1.1376 1.0645 1.0645 0.9133 0.9133 0.7069
0.7069 0.6713 0.6713 0.4995 0.4995 0.2101 0.1203 0.1203 0.1298 0.0734
0.0351 0.0281 0.0219 0.0219 0.0120 0.0061 0.0010 0.0010 0.0005 0.0002
0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2617.10754047
-Hartree energ DENC = -4042.78894843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.83805809
PAW double counting = 3711.34318065 -3700.80255853
entropy T*S EENTRO = -0.05641859
eigenvalues EBANDS = -2506.81058557
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2064.16096520 eV
energy without entropy = -2064.10454661 energy(sigma->0) = -2064.14215901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.3198382E+05 (-0.2632930E+05)
number of electron 45.6141117 magnetization
augmentation part 1.0308841 magnetization
Broyden mixing:
rms(total) = 0.87591E+02 rms(broyden)= 0.87591E+02
rms(prec ) = 0.87669E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0757
8.8035 6.3169 4.1400 2.7674 1.3316 1.3316 2.1687 1.8894 1.2578 1.2578
1.4892 1.4892 0.6587 0.6587 1.1517 1.0641 1.0641 0.9154 0.9154 0.6973
0.6973 0.6771 0.6771 0.4897 0.4897 0.2072 0.1569 0.1054 0.1054 0.0723
0.0287 0.0287 0.0320 0.0239 0.0120 0.0056 0.0012 0.0012 0.0007 0.0002
0.0002 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2617.10754047
-Hartree energ DENC = -4039.99393760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.61405104
PAW double counting = 3738.15317398 -3727.58129719
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -34493.23784179
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -34047.98596333 eV
energy without entropy = -34047.92954437 energy(sigma->0) = -34047.96715701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.1303048E+06 (-0.1642934E+06)
number of electron 45.1124173 magnetization
augmentation part -18.7430316 magnetization
Broyden mixing:
rms(total) = 0.18068E+04 rms(broyden)= 0.18068E+04
rms(prec ) = 0.18068E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0502
8.8029 6.3171 4.1400 2.7679 1.3682 1.3682 2.1688 1.8623 1.2614 1.2614
1.4864 1.4864 0.6237 0.6237 1.1490 1.0622 1.0622 0.9226 0.9226 0.7031
0.7031 0.6781 0.6687 0.4972 0.4566 0.1908 0.1908 0.1031 0.1031 0.0719
0.0308 0.0308 0.0316 0.0232 0.0120 0.0049 0.0010 0.0010 0.0003 0.0003
0.0002 0.0002 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2617.10754047
-Hartree energ DENC = -4041.14735201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.04750663
PAW double counting = 3753.23516271 -3742.65855105
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -164797.28489225
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -164352.74823775 eV
energy without entropy = -164352.69181879 energy(sigma->0) = -164352.72943143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
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| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| Error EDDDAV: Call to ZHEGV failed. Returncode = 11 2 16 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
-----------------------------------------------------------------------------