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 20:02:00
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 0.381 0.474 0.454- 2 1.65 5 1.84 3 1.85 7 1.92
2 0.454 0.504 0.496- 1 1.65
3 0.351 0.363 0.490- 6 1.39 1 1.85
4 0.582 0.498 0.576- 10 0.97 20 1.03 9 1.31
5 0.316 0.545 0.502- 11 1.01 13 1.06 12 1.06 1 1.84
6 0.361 0.325 0.573- 14 1.17 16 1.17 3 1.39
7 0.370 0.467 0.327- 17 1.09 19 1.10 18 1.10 1 1.92
8 0.463 0.419 0.599-
9 0.533 0.461 0.532- 4 1.31
10 0.622 0.482 0.544- 4 0.97
11 0.273 0.516 0.480- 5 1.01
12 0.319 0.542 0.573- 5 1.06
13 0.323 0.611 0.478- 5 1.06
14 0.364 0.248 0.566- 6 1.17
15 0.415 0.358 0.613-
16 0.315 0.335 0.620- 6 1.17
17 0.365 0.538 0.311- 7 1.09
18 0.409 0.437 0.286- 7 1.10
19 0.322 0.433 0.318- 7 1.10
20 0.588 0.554 0.615- 4 1.03
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)
0.381013870 0.473547120 0.454000640
0.453541030 0.504173790 0.496204290
0.350598400 0.362893230 0.490053480
0.581632470 0.497988610 0.576469070
0.315923390 0.545351980 0.501999010
0.360694570 0.325223140 0.573442060
0.369964780 0.467132790 0.326882180
0.462771180 0.419479660 0.599271830
0.533147250 0.460525250 0.531824110
0.621949860 0.481925190 0.543900520
0.273497980 0.516382350 0.479692500
0.318576760 0.542329940 0.572784350
0.322789010 0.611440870 0.478261780
0.363929950 0.247894110 0.565898660
0.415437200 0.357556730 0.613023790
0.314648870 0.335356830 0.620308130
0.364942020 0.538030760 0.311108700
0.409164210 0.436857880 0.285613600
0.322017140 0.432733980 0.317889950
0.588253950 0.554499460 0.614992330
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)
0.38101387 0.47354712 0.45400064
0.45354103 0.50417379 0.49620429
0.35059840 0.36289323 0.49005348
0.58163247 0.49798861 0.57646907
0.31592339 0.54535198 0.50199901
0.36069457 0.32522314 0.57344206
0.36996478 0.46713279 0.32688218
0.46277118 0.41947966 0.59927183
0.53314725 0.46052525 0.53182411
0.62194986 0.48192519 0.54390052
0.27349798 0.51638235 0.47969250
0.31857676 0.54232994 0.57278435
0.32278901 0.61144087 0.47826178
0.36392995 0.24789411 0.56589866
0.41543720 0.35755673 0.61302379
0.31464887 0.33535683 0.62030813
0.36494202 0.53803076 0.31110870
0.40916421 0.43685788 0.28561360
0.32201714 0.43273398 0.31788995
0.58825395 0.55449946 0.61499233
position of ions in cartesian coordinates (Angst):
7.62027740 7.10320680 6.81000960
9.07082060 7.56260685 7.44306435
7.01196800 5.44339845 7.35080220
11.63264940 7.46982915 8.64703605
6.31846780 8.18027970 7.52998515
7.21389140 4.87834710 8.60163090
7.39929560 7.00699185 4.90323270
9.25542360 6.29219490 8.98907745
10.66294500 6.90787875 7.97736165
12.43899720 7.22887785 8.15850780
5.46995960 7.74573525 7.19538750
6.37153520 8.13494910 8.59176525
6.45578020 9.17161305 7.17392670
7.27859900 3.71841165 8.48847990
8.30874400 5.36335095 9.19535685
6.29297740 5.03035245 9.30462195
7.29884040 8.07046140 4.66663050
8.18328420 6.55286820 4.28420400
6.44034280 6.49100970 4.76834925
11.76507900 8.31749190 9.22488495
--------------------------------------------------------------------------------------------------------
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 349496. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1814. 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 1496
Maximum index for augmentation-charges 2274 (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) : 0.3627279E+03 (-0.9231102E+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 = 2365.36059237
-Hartree energ DENC = -3609.87767335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 126.75928226
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = 0.01653444
eigenvalues EBANDS = -251.14248389
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 362.72792460 eV
energy without entropy = 362.71139017 energy(sigma->0) = 362.72241312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 118
total energy-change (2. order) :-0.2853189E+03 (-0.2701405E+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 = 2365.36059237
-Hartree energ DENC = -3609.87767335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 126.75928226
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.03280152
eigenvalues EBANDS = -536.41202221
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 77.40905032 eV
energy without entropy = 77.44185184 energy(sigma->0) = 77.41998416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.1620767E+03 (-0.1611594E+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 = 2365.36059237
-Hartree energ DENC = -3609.87767335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 126.75928226
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -698.46511061
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -84.66765551 eV
energy without entropy = -84.61123655 energy(sigma->0) = -84.64884919
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.2450964E+02 (-0.2439417E+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 = 2365.36059237
-Hartree energ DENC = -3609.87767335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 126.75928226
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -722.97475558
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -109.17730049 eV
energy without entropy = -109.12088153 energy(sigma->0) = -109.15849417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) :-0.8252869E+04 (-0.8217548E+04)
number of electron 45.0000000 magnetization
augmentation part 1.0947062 magnetization
Broyden mixing:
rms(total) = 0.27374E+01 rms(broyden)= 0.27350E+01
rms(prec ) = 0.30210E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2365.36059237
-Hartree energ DENC = -3609.87767335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 126.75928226
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.03008042
eigenvalues EBANDS = -8975.86973202
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -8362.04593838 eV
energy without entropy = -8362.01585796 energy(sigma->0) = -8362.03591157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.3174422E+04 (-0.1100945E+05)
number of electron 45.0000020 magnetization
augmentation part 1.9110273 magnetization
Broyden mixing:
rms(total) = 0.40444E+01 rms(broyden)= 0.40405E+01
rms(prec ) = 0.43145E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2684
0.2684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2365.36059237
-Hartree energ DENC = -3528.87215340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 125.52307219
PAW double counting = 2471.98290563 -2460.20115971
entropy T*S EENTRO = -0.04781761
eigenvalues EBANDS = -12230.22260501
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -11536.46839884 eV
energy without entropy = -11536.42058122 energy(sigma->0) = -11536.45245963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 86
total energy-change (2. order) : 0.8401795E+04 (-0.2217326E+03)
number of electron 45.0000016 magnetization
augmentation part 1.7240677 magnetization
Broyden mixing:
rms(total) = 0.30829E+01 rms(broyden)= 0.30812E+01
rms(prec ) = 0.31943E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3519
0.3519 0.3519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2365.36059237
-Hartree energ DENC = -3529.99069942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 125.86940276
PAW double counting = 3410.26471962 -3398.83948177
entropy T*S EENTRO = -0.00766081
eigenvalues EBANDS = -3827.33946924
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3134.67382978 eV
energy without entropy = -3134.66616897 energy(sigma->0) = -3134.67127618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.9473838E+04 (-0.1219047E+03)
number of electron 45.0000014 magnetization
augmentation part 1.5249237 magnetization
Broyden mixing:
rms(total) = 0.38655E+01 rms(broyden)= 0.38647E+01
rms(prec ) = 0.39961E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2894
0.3937 0.3937 0.0808
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2365.36059237
-Hartree energ DENC = -3530.25805113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 126.17319423
PAW double counting = 4003.32487019 -3991.97644795
entropy T*S EENTRO = -0.01048898
eigenvalues EBANDS = -13301.13438772
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -12608.51195228 eV
energy without entropy = -12608.50146330 energy(sigma->0) = -12608.50845596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.8237192E+05 (-0.9086405E+05)
number of electron 44.9999989 magnetization
augmentation part 0.2842070 magnetization
Broyden mixing:
rms(total) = 0.77835E+02 rms(broyden)= 0.77835E+02
rms(prec ) = 0.77862E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3134
0.5383 0.5383 0.1696 0.0073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2365.36059237
-Hartree energ DENC = -3526.12995311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 126.06717712
PAW double counting = 4441.50172018 -4430.16477603
entropy T*S EENTRO = -0.05641018
eigenvalues EBANDS = -95677.02002397
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94980.43290690 eV
energy without entropy = -94980.37649673 energy(sigma->0) = -94980.41410351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) : 0.2751230E+05 (-0.6919164E+03)
number of electron 44.9999995 magnetization
augmentation part 0.8059805 magnetization
Broyden mixing:
rms(total) = 0.35390E+02 rms(broyden)= 0.35390E+02
rms(prec ) = 0.35411E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3121
0.6199 0.6199 0.2086 0.1037 0.0081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2365.36059237
-Hartree energ DENC = -3522.58334876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 126.30110474
PAW double counting = 4113.81925229 -4102.55033767
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -68168.42780301
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -67468.12819227 eV
energy without entropy = -67468.07177332 energy(sigma->0) = -67468.10938596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.1226772E+05 (-0.7879280E+05)
number of electron 44.9999994 magnetization
augmentation part 0.5156304 magnetization
Broyden mixing:
rms(total) = 0.40320E+02 rms(broyden)= 0.40320E+02
rms(prec ) = 0.40377E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2574
0.5906 0.5906 0.2191 0.1121 0.0081 0.0236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2365.36059237
-Hartree energ DENC = -3511.72976775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 125.85637380
PAW double counting = 4341.83182629 -4330.49102183
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -80446.62527342
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -79735.84492279 eV
energy without entropy = -79735.78850383 energy(sigma->0) = -79735.82611647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) : 0.2410198E+05 (-0.4893474E+05)
number of electron 44.9999994 magnetization
augmentation part 0.6599127 magnetization
Broyden mixing:
rms(total) = 0.65441E+02 rms(broyden)= 0.65441E+02
rms(prec ) = 0.65462E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2237
0.5866 0.5866 0.2191 0.0952 0.0396 0.0309 0.0081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2365.36059237
-Hartree energ DENC = -3515.21892261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 126.09715117
PAW double counting = 4109.91466363 -4098.56606007
entropy T*S EENTRO = -0.05634952
eigenvalues EBANDS = -56341.40165598
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -55633.86181429 eV
energy without entropy = -55633.80546477 energy(sigma->0) = -55633.84303111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 86
total energy-change (2. order) : 0.5341736E+05 (-0.5203333E+03)
number of electron 45.0000007 magnetization
augmentation part 1.0670839 magnetization
Broyden mixing:
rms(total) = 0.55894E+01 rms(broyden)= 0.55876E+01
rms(prec ) = 0.56324E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2716
0.6359 0.5633 0.5633 0.2440 0.0647 0.0647 0.0286 0.0081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2365.36059237
-Hartree energ DENC = -3519.78765029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 126.35915696
PAW double counting = 4146.45900007 -4135.16311325
entropy T*S EENTRO = -0.05583351
eigenvalues EBANDS = -2919.68028857
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2216.49936952 eV
energy without entropy = -2216.44353600 energy(sigma->0) = -2216.48075834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 84
total energy-change (2. order) :-0.3590956E+04 (-0.1656885E+03)
number of electron 45.0000017 magnetization
augmentation part 1.3252170 magnetization
Broyden mixing:
rms(total) = 0.58303E+01 rms(broyden)= 0.58298E+01
rms(prec ) = 0.58906E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2976
0.8803 0.4768 0.4768 0.4752 0.2035 0.0647 0.0647 0.0286 0.0081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2365.36059237
-Hartree energ DENC = -3493.26723933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 125.34223923
PAW double counting = 4690.27288883 -4678.69823844
entropy T*S EENTRO = -0.02154279
eigenvalues EBANDS = -6536.45308685
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5807.45562027 eV
energy without entropy = -5807.43407748 energy(sigma->0) = -5807.44843934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 116
total energy-change (2. order) :-0.2338093E+06 (-0.2341803E+06)
number of electron 45.0000000 magnetization
augmentation part 0.4103473 magnetization
Broyden mixing:
rms(total) = 0.41238E+02 rms(broyden)= 0.41238E+02
rms(prec ) = 0.41302E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2916
1.0964 0.4824 0.4824 0.4499 0.2115 0.0647 0.0647 0.0286 0.0081 0.0276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2365.36059237
-Hartree energ DENC = -3482.37397539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 125.34706860
PAW double counting = 4876.46532712 -4864.92185438
entropy T*S EENTRO = -0.03105395
eigenvalues EBANDS = -240356.57769889
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -239616.72282780 eV
energy without entropy = -239616.69177385 energy(sigma->0) = -239616.71247648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) : 0.2134613E+06 (-0.1086307E+05)
number of electron 45.0000001 magnetization
augmentation part 0.9103440 magnetization
Broyden mixing:
rms(total) = 0.31588E+02 rms(broyden)= 0.31587E+02
rms(prec ) = 0.31611E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2650
1.0899 0.4833 0.4833 0.4410 0.2115 0.0647 0.0647 0.0286 0.0081 0.0296
0.0106
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2365.36059237
-Hartree energ DENC = -3477.59743806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 125.54909074
PAW double counting = 5126.83155852 -5115.31376455
entropy T*S EENTRO = -0.05641685
eigenvalues EBANDS = -26900.18216492
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -26155.39977603 eV
energy without entropy = -26155.34335919 energy(sigma->0) = -26155.38097042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) : 0.2508148E+05 (-0.4593238E+03)
number of electron 45.0000002 magnetization
augmentation part 1.3282555 magnetization
Broyden mixing:
rms(total) = 0.49783E+01 rms(broyden)= 0.49769E+01
rms(prec ) = 0.49985E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2529
0.8269 0.5310 0.5310 0.4385 0.2898 0.2065 0.0648 0.0648 0.0286 0.0081
0.0358 0.0096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2365.36059237
-Hartree energ DENC = -3477.42761943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 125.45153536
PAW double counting = 5147.69487976 -5136.17696879
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -1818.77179885
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1073.91703182 eV
energy without entropy = -1073.86061286 energy(sigma->0) = -1073.89822550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) :-0.1374724E+06 (-0.1365156E+06)
number of electron 44.9999991 magnetization
augmentation part 0.6890281 magnetization
Broyden mixing:
rms(total) = 0.15402E+02 rms(broyden)= 0.15401E+02
rms(prec ) = 0.15485E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2762
1.2504 0.5447 0.5447 0.4446 0.2010 0.2010 0.1947 0.0648 0.0648 0.0286
0.0081 0.0347 0.0091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2365.36059237
-Hartree energ DENC = -3493.05869119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 125.91577527
PAW double counting = 4824.01152203 -4812.49530452
entropy T*S EENTRO = -0.03720674
eigenvalues EBANDS = -139276.03943828
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138546.33398435 eV
energy without entropy = -138546.29677761 energy(sigma->0) = -138546.32158210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 100
total energy-change (2. order) :-0.4152392E+06 (-0.3048468E+06)
number of electron 44.9999990 magnetization
augmentation part 0.4339686 magnetization
Broyden mixing:
rms(total) = 0.15154E+02 rms(broyden)= 0.15153E+02
rms(prec ) = 0.15280E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2647
1.3700 0.5309 0.5309 0.4509 0.2068 0.1546 0.1546 0.0286 0.0974 0.0645
0.0645 0.0081 0.0352 0.0091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2365.36059237
-Hartree energ DENC = -3475.11331215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 125.57451700
PAW double counting = 5071.64509918 -5060.12812561
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -554532.83096490
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -553785.53984635 eV
energy without entropy = -553785.48342739 energy(sigma->0) = -553785.52104003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) : 0.4066211E+06 (-0.1476340E+06)
number of electron 44.9999995 magnetization
augmentation part 0.3716387 magnetization
Broyden mixing:
rms(total) = 0.83204E+02 rms(broyden)= 0.83204E+02
rms(prec ) = 0.83227E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2468
1.3671 0.5305 0.5305 0.4492 0.2068 0.1551 0.1551 0.0954 0.0645 0.0645
0.0286 0.0081 0.0352 0.0091 0.0015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2365.36059237
-Hartree energ DENC = -3468.84627647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 125.48754871
PAW double counting = 5247.23839966 -5235.72459055
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -147917.91547428
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -147164.44745281 eV
energy without entropy = -147164.39103385 energy(sigma->0) = -147164.42864649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 70
total energy-change (2. order) : 0.1471029E+06 (-0.6853106E+03)
number of electron 45.0000172 magnetization
augmentation part 1.2709102 magnetization
Broyden mixing:
rms(total) = 0.20383E+01 rms(broyden)= 0.20286E+01
rms(prec ) = 0.20827E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2406
1.2753 0.5467 0.5467 0.4664 0.2108 0.2108 0.2160 0.0286 0.0668 0.0668
0.0668 0.0647 0.0081 0.0358 0.0308 0.0091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2365.36059237
-Hartree energ DENC = -3471.19013104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 125.63389504
PAW double counting = 5189.59783093 -5178.06453068
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -812.86940769
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.57940332 eV
energy without entropy = -61.52298436 energy(sigma->0) = -61.56059700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) :-0.2378165E+05 (-0.2342596E+05)
number of electron 45.0000028 magnetization
augmentation part 0.7203742 magnetization
Broyden mixing:
rms(total) = 0.65851E+01 rms(broyden)= 0.65843E+01
rms(prec ) = 0.67060E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2489
1.2443 0.5450 0.5450 0.4917 0.2917 0.2917 0.2106 0.2106 0.0286 0.0821
0.0821 0.0654 0.0654 0.0081 0.0354 0.0246 0.0091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2365.36059237
-Hartree energ DENC = -3486.54960427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 125.99296062
PAW double counting = 5196.54341777 -5184.94717035
entropy T*S EENTRO = 0.00566577
eigenvalues EBANDS = -24579.64222788
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -23843.22759925 eV
energy without entropy = -23843.23326501 energy(sigma->0) = -23843.22948784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.4024357E+05 ( 0.1145748E+04)
number of electron 45.0000080 magnetization
augmentation part 1.0621706 magnetization
Broyden mixing:
rms(total) = 0.76062E+01 rms(broyden)= 0.76056E+01
rms(prec ) = 0.76579E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2458
1.3002 0.5192 0.5192 0.5248 0.3267 0.3267 0.2097 0.2097 0.0286 0.0081
0.0788 0.0788 0.0937 0.0653 0.0653 0.0354 0.0249 0.0091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2365.36059237
-Hartree energ DENC = -3471.90536251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 125.39510433
PAW double counting = 5253.29251477 -5241.61034019
entropy T*S EENTRO = -0.02556160
eigenvalues EBANDS = -64837.31366560
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64086.79795171 eV
energy without entropy = -64086.77239011 energy(sigma->0) = -64086.78943118
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 100
total energy-change (2. order) :-0.3332672E+06 (-0.3703191E+06)
number of electron 44.9999916 magnetization
augmentation part 0.6754192 magnetization
Broyden mixing:
rms(total) = 0.72007E+01 rms(broyden)= 0.71997E+01
rms(prec ) = 0.73776E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2571
1.4383 0.5118 0.4454 0.4454 0.4611 0.4611 0.2245 0.2101 0.2101 0.0286
0.0081 0.0779 0.0779 0.0853 0.0649 0.0649 0.0354 0.0248 0.0091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2365.36059237
-Hartree energ DENC = -3473.59498559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 125.65360623
PAW double counting = 5649.42942956 -5637.73221193
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -398103.05056918
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397353.98179078 eV
energy without entropy = -397353.92537182 energy(sigma->0) = -397353.96298446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 128
total energy-change (2. order) : 0.3247209E+06 (-0.6923961E+05)
number of electron 45.0002686 magnetization
augmentation part 0.2697096 magnetization
Broyden mixing:
rms(total) = 0.14066E+02 rms(broyden)= 0.14066E+02
rms(prec ) = 0.14189E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2469
1.4754 0.4976 0.4677 0.4677 0.4472 0.4472 0.2182 0.2113 0.2113 0.0286
0.0779 0.0779 0.0843 0.0650 0.0650 0.0081 0.0354 0.0248 0.0091 0.0189
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2365.36059237
-Hartree energ DENC = -3467.73126469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 125.51310312
PAW double counting = 5830.32864311 -5818.63358301
entropy T*S EENTRO = -0.05641892
eigenvalues EBANDS = -73387.91688405
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -72633.12704535 eV
energy without entropy = -72633.07062644 energy(sigma->0) = -72633.10823905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) : 0.6775997E+05 (-0.5829301E+03)
number of electron 44.9976145 magnetization
augmentation part 0.9140063 magnetization
Broyden mixing:
rms(total) = 0.45009E+01 rms(broyden)= 0.44989E+01
rms(prec ) = 0.45395E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2510
1.5199 0.5261 0.5261 0.4739 0.4739 0.4456 0.2379 0.1817 0.1817 0.1567
0.0286 0.0081 0.0830 0.0830 0.0651 0.0651 0.0723 0.0723 0.0354 0.0248
0.0091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2365.36059237
-Hartree energ DENC = -3468.46629377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 125.66200207
PAW double counting = 5898.90380543 -5887.17316616
entropy T*S EENTRO = -0.05641213
eigenvalues EBANDS = -5627.40047863
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4873.16118409 eV
energy without entropy = -4873.10477197 energy(sigma->0) = -4873.14238005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.2936368E+06 (-0.2973060E+06)
number of electron 45.0132243 magnetization
augmentation part 0.7916009 magnetization
Broyden mixing:
rms(total) = 0.90171E+01 rms(broyden)= 0.90154E+01
rms(prec ) = 0.90820E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2453
1.4717 0.5842 0.5842 0.4477 0.4477 0.4536 0.2492 0.2163 0.2163 0.1314
0.0797 0.0797 0.0651 0.0651 0.0688 0.0688 0.0286 0.0081 0.0601 0.0354
0.0248 0.0091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2365.36059237
-Hartree energ DENC = -3467.37539631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 125.53294779
PAW double counting = 5913.06515602 -5901.29482967
entropy T*S EENTRO = -0.03634147
eigenvalues EBANDS = -299265.23550698
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -298509.97461153 eV
energy without entropy = -298509.93827006 energy(sigma->0) = -298509.96249770
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) : 0.9319411E+05 (-0.1601011E+06)
number of electron 45.0540234 magnetization
augmentation part 0.3565621 magnetization
Broyden mixing:
rms(total) = 0.17325E+02 rms(broyden)= 0.17324E+02
rms(prec ) = 0.17428E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2345
1.4672 0.5850 0.5850 0.4467 0.4467 0.4536 0.2514 0.2154 0.2154 0.1310
0.0286 0.0796 0.0796 0.0651 0.0651 0.0690 0.0690 0.0081 0.0599 0.0354
0.0248 0.0091 0.0022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2365.36059237
-Hartree energ DENC = -3464.17097686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 125.50361028
PAW double counting = 5844.46206097 -5832.70083742
entropy T*S EENTRO = -0.05349976
eigenvalues EBANDS = -206074.27586383
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -205315.86614754 eV
energy without entropy = -205315.81264778 energy(sigma->0) = -205315.84831428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) : 0.1048664E+06 (-0.9770928E+05)
number of electron 44.8718502 magnetization
augmentation part 0.5162425 magnetization
Broyden mixing:
rms(total) = 0.22819E+02 rms(broyden)= 0.22817E+02
rms(prec ) = 0.22866E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2251
1.4429 0.5980 0.5980 0.4462 0.4462 0.4204 0.2543 0.2261 0.2261 0.1275
0.0801 0.0801 0.0651 0.0651 0.0688 0.0688 0.0286 0.0617 0.0354 0.0081
0.0248 0.0091 0.0104 0.0104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2365.36059237
-Hartree energ DENC = -3463.96742603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 125.74138347
PAW double counting = 5862.61331926 -5850.84967633
entropy T*S EENTRO = -0.05324978
eigenvalues EBANDS = -101208.29603375
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100449.44232408 eV
energy without entropy = -100449.38907430 energy(sigma->0) = -100449.42457416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) : 0.8197026E+05 (-0.1818010E+05)
number of electron 45.3980787 magnetization
augmentation part 1.0633399 magnetization
Broyden mixing:
rms(total) = 0.93551E+01 rms(broyden)= 0.93515E+01
rms(prec ) = 0.93675E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2194
1.4761 0.6055 0.6055 0.4304 0.4304 0.4344 0.2587 0.2232 0.2232 0.1182
0.0815 0.0815 0.0729 0.0729 0.0651 0.0651 0.0286 0.0606 0.0354 0.0478
0.0081 0.0248 0.0091 0.0133 0.0133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2365.36059237
-Hartree energ DENC = -3464.62903224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 125.59427957
PAW double counting = 5807.41283088 -5795.65190653
entropy T*S EENTRO = -0.04596828
eigenvalues EBANDS = -19237.23543147
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -18479.18586897 eV
energy without entropy = -18479.13990069 energy(sigma->0) = -18479.17054621
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) :-0.2557499E+04 (-0.2005461E+05)
number of electron 45.7860768 magnetization
augmentation part 0.7285385 magnetization
Broyden mixing:
rms(total) = 0.16296E+02 rms(broyden)= 0.16296E+02
rms(prec ) = 0.16329E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2181
1.4864 0.6157 0.6157 0.4498 0.4476 0.4476 0.2248 0.2248 0.2209 0.1503
0.0908 0.0908 0.0795 0.0795 0.0652 0.0652 0.0638 0.0638 0.0286 0.0536
0.0354 0.0081 0.0248 0.0091 0.0150 0.0150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2365.36059237
-Hartree energ DENC = -3465.44366487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 125.73279126
PAW double counting = 5850.15461040 -5838.42434264
entropy T*S EENTRO = -0.05008374
eigenvalues EBANDS = -21794.02357180
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -21036.68490230 eV
energy without entropy = -21036.63481855 energy(sigma->0) = -21036.66820772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) : 0.1897199E+05 (-0.2429882E+04)
number of electron 46.4103293 magnetization
augmentation part 1.3092200 magnetization
Broyden mixing:
rms(total) = 0.97231E+01 rms(broyden)= 0.97222E+01
rms(prec ) = 0.97306E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2176
1.6371 0.5763 0.5763 0.4562 0.4562 0.4256 0.2122 0.2122 0.1879 0.1879
0.1316 0.1316 0.0821 0.0821 0.0693 0.0693 0.0652 0.0652 0.0637 0.0286
0.0521 0.0354 0.0081 0.0248 0.0091 0.0151 0.0151
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2365.36059237
-Hartree energ DENC = -3464.98984888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 125.92858962
PAW double counting = 5780.98845692 -5769.23910928
entropy T*S EENTRO = -0.04536986
eigenvalues EBANDS = -2822.70261017
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2064.69053256 eV
energy without entropy = -2064.64516270 energy(sigma->0) = -2064.67540928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 116
total energy-change (2. order) :-0.6166543E+05 (-0.5700708E+05)
number of electron 45.9551712 magnetization
augmentation part 0.3754327 magnetization
Broyden mixing:
rms(total) = 0.26618E+02 rms(broyden)= 0.26617E+02
rms(prec ) = 0.26672E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2121
1.6488 0.6021 0.6021 0.4355 0.4355 0.4003 0.2420 0.2184 0.2184 0.1397
0.1397 0.1413 0.0817 0.0817 0.0699 0.0699 0.0654 0.0654 0.0661 0.0354
0.0527 0.0286 0.0081 0.0248 0.0091 0.0271 0.0151 0.0151
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2365.36059237
-Hartree energ DENC = -3464.88834420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 126.35933886
PAW double counting = 5763.30014430 -5751.58924127
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -64488.61816712
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63730.12332931 eV
energy without entropy = -63730.06691035 energy(sigma->0) = -63730.10452299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) : 0.4748043E+05 (-0.6749348E+03)
number of electron 45.2341431 magnetization
augmentation part 0.7733287 magnetization
Broyden mixing:
rms(total) = 0.19338E+02 rms(broyden)= 0.19337E+02
rms(prec ) = 0.19348E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2040
1.6275 0.5944 0.5944 0.4373 0.4373 0.3868 0.2561 0.2100 0.2100 0.1565
0.1409 0.1409 0.0824 0.0824 0.0697 0.0697 0.0653 0.0653 0.0655 0.0354
0.0527 0.0286 0.0248 0.0081 0.0091 0.0196 0.0141 0.0151 0.0151
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2365.36059237
-Hartree energ DENC = -3465.03489549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 126.13833609
PAW double counting = 5780.54100839 -5768.83973279
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -17007.80783644
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -16249.69018010 eV
energy without entropy = -16249.63376115 energy(sigma->0) = -16249.67137378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.1135595E+05 (-0.2654550E+05)
number of electron 45.9494007 magnetization
augmentation part 0.4037016 magnetization
Broyden mixing:
rms(total) = 0.20847E+02 rms(broyden)= 0.20847E+02
rms(prec ) = 0.20917E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2022
1.7151 0.5818 0.5818 0.4244 0.4244 0.4149 0.2571 0.2241 0.2241 0.1328
0.1328 0.1338 0.0823 0.0823 0.0706 0.0706 0.0654 0.0654 0.0668 0.0286
0.0549 0.0549 0.0081 0.0354 0.0385 0.0248 0.0091 0.0151 0.0151 0.0319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2365.36059237
-Hartree energ DENC = -3465.30032045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 125.75739820
PAW double counting = 5881.17508926 -5869.45790096
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -28363.12844951
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -27605.64124334 eV
energy without entropy = -27605.58482438 energy(sigma->0) = -27605.62243702
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) : 0.2387618E+05 (-0.5699424E+03)
number of electron 46.4497427 magnetization
augmentation part 1.1030743 magnetization
Broyden mixing:
rms(total) = 0.49146E+01 rms(broyden)= 0.49138E+01
rms(prec ) = 0.49317E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1957
1.7086 0.5877 0.5877 0.4252 0.4252 0.4146 0.2612 0.2209 0.2209 0.1339
0.1339 0.1414 0.0823 0.0823 0.0701 0.0701 0.0653 0.0653 0.0651 0.0519
0.0286 0.0354 0.0373 0.0373 0.0081 0.0248 0.0091 0.0117 0.0151 0.0151
0.0307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2365.36059237
-Hartree energ DENC = -3464.78624705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 126.10339805
PAW double counting = 5854.06851368 -5842.34558854
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -4487.80998162
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3729.45696536 eV
energy without entropy = -3729.40054640 energy(sigma->0) = -3729.43815904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.5650644E+04 (-0.8976698E+04)
number of electron 47.1237817 magnetization
augmentation part 0.6121029 magnetization
Broyden mixing:
rms(total) = 0.11487E+02 rms(broyden)= 0.11487E+02
rms(prec ) = 0.11543E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1945
1.7118 0.5895 0.5895 0.4325 0.4325 0.4120 0.2653 0.2158 0.2158 0.1287
0.1287 0.1331 0.0878 0.0878 0.0848 0.0848 0.0717 0.0717 0.0730 0.0655
0.0655 0.0524 0.0286 0.0081 0.0354 0.0308 0.0378 0.0248 0.0151 0.0151
0.0091 0.0192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2365.36059237
-Hartree energ DENC = -3464.08625058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 126.33405706
PAW double counting = 5886.63788275 -5874.90350733
entropy T*S EENTRO = -0.03119550
eigenvalues EBANDS = -10139.42166561
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -9380.10132015 eV
energy without entropy = -9380.07012464 energy(sigma->0) = -9380.09092165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) : 0.3666028E+04 (-0.5942244E+04)
number of electron 45.7145976 magnetization
augmentation part 1.1474676 magnetization
Broyden mixing:
rms(total) = 0.11050E+02 rms(broyden)= 0.11049E+02
rms(prec ) = 0.11065E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1904
1.7163 0.5902 0.5902 0.4352 0.4352 0.4123 0.2644 0.2162 0.2162 0.1242
0.1242 0.1331 0.1063 0.1063 0.0842 0.0842 0.0524 0.0286 0.0717 0.0717
0.0716 0.0655 0.0655 0.0081 0.0310 0.0151 0.0151 0.0354 0.0091 0.0248
0.0339 0.0218 0.0218
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2365.36059237
-Hartree energ DENC = -3463.68731569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 126.74562627
PAW double counting = 5859.30225192 -5847.51103323
entropy T*S EENTRO = -0.05641715
eigenvalues EBANDS = -6474.23540205
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5714.07293085 eV
energy without entropy = -5714.01651369 energy(sigma->0) = -5714.05412513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.1485260E+04 (-0.2989599E+03)
number of electron 46.6665531 magnetization
augmentation part 1.1073757 magnetization
Broyden mixing:
rms(total) = 0.48686E+01 rms(broyden)= 0.48681E+01
rms(prec ) = 0.48880E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1957
1.7475 0.6211 0.6211 0.4640 0.4640 0.3538 0.2915 0.2230 0.2230 0.1757
0.1757 0.1373 0.1373 0.1034 0.0524 0.0795 0.0795 0.0286 0.0713 0.0713
0.0722 0.0656 0.0656 0.0620 0.0620 0.0081 0.0312 0.0354 0.0444 0.0151
0.0151 0.0248 0.0091 0.0216
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2365.36059237
-Hartree energ DENC = -3463.10312700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 125.89600460
PAW double counting = 5884.97997061 -5873.20617822
entropy T*S EENTRO = -0.03783718
eigenvalues EBANDS = -7959.23085170
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7199.33265981 eV
energy without entropy = -7199.29482263 energy(sigma->0) = -7199.32004742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) :-0.4676900E+05 (-0.4806445E+05)
number of electron 47.5886284 magnetization
augmentation part 0.9154426 magnetization
Broyden mixing:
rms(total) = 0.87145E+01 rms(broyden)= 0.87138E+01
rms(prec ) = 0.87582E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1975
1.7001 0.6584 0.6584 0.4733 0.4733 0.4051 0.2157 0.2157 0.2363 0.2275
0.2275 0.1452 0.1452 0.1260 0.0857 0.0857 0.0524 0.0719 0.0719 0.0725
0.0725 0.0717 0.0654 0.0654 0.0286 0.0081 0.0498 0.0498 0.0354 0.0312
0.0151 0.0151 0.0248 0.0091 0.0217
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2365.36059237
-Hartree energ DENC = -3459.31461092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 126.36738669
PAW double counting = 6018.11749982 -6006.36356844
entropy T*S EENTRO = -0.05641895
eigenvalues EBANDS = -54732.45556189
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -53968.33591461 eV
energy without entropy = -53968.27949566 energy(sigma->0) = -53968.31710829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) : 0.4914583E+05 (-0.1589745E+04)
number of electron 46.5764758 magnetization
augmentation part 0.9478468 magnetization
Broyden mixing:
rms(total) = 0.74233E+01 rms(broyden)= 0.74221E+01
rms(prec ) = 0.74523E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1931
1.6955 0.6635 0.6635 0.4753 0.4753 0.3950 0.2254 0.2254 0.2367 0.2270
0.2270 0.1432 0.1432 0.1297 0.0524 0.0861 0.0861 0.0726 0.0726 0.0286
0.0723 0.0723 0.0722 0.0654 0.0654 0.0081 0.0354 0.0479 0.0479 0.0312
0.0151 0.0151 0.0091 0.0248 0.0216 0.0251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2365.36059237
-Hartree energ DENC = -3459.98545295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 126.98840318
PAW double counting = 5894.17819904 -5882.40880114
entropy T*S EENTRO = -0.05478738
eigenvalues EBANDS = -5586.59452824
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4822.50760840 eV
energy without entropy = -4822.45282102 energy(sigma->0) = -4822.48934594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) :-0.3217371E+05 (-0.3560846E+05)
number of electron 46.7358045 magnetization
augmentation part 0.8882791 magnetization
Broyden mixing:
rms(total) = 0.81953E+01 rms(broyden)= 0.81948E+01
rms(prec ) = 0.82425E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1998
1.7268 0.6717 0.6717 0.4887 0.4887 0.4707 0.2964 0.2964 0.2254 0.2254
0.2201 0.1427 0.1427 0.1152 0.1152 0.0959 0.0754 0.0754 0.0822 0.0822
0.0524 0.0286 0.0712 0.0712 0.0081 0.0649 0.0649 0.0604 0.0551 0.0551
0.0354 0.0312 0.0151 0.0151 0.0248 0.0091 0.0216
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2365.36059237
-Hartree energ DENC = -3460.15936423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 126.29509860
PAW double counting = 5899.25829292 -5887.48425447
entropy T*S EENTRO = -0.05641883
eigenvalues EBANDS = -37759.43942767
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -36996.21671459 eV
energy without entropy = -36996.16029576 energy(sigma->0) = -36996.19790831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) : 0.3483673E+05 (-0.3233723E+03)
number of electron 48.5131057 magnetization
augmentation part 1.5395490 magnetization
Broyden mixing:
rms(total) = 0.71653E+01 rms(broyden)= 0.71641E+01
rms(prec ) = 0.71986E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2016
1.7767 0.7184 0.7184 0.4770 0.4770 0.4780 0.3212 0.3212 0.2205 0.2205
0.2210 0.1396 0.1396 0.1273 0.1273 0.1216 0.0524 0.0842 0.0842 0.0738
0.0738 0.0286 0.0714 0.0714 0.0690 0.0653 0.0653 0.0081 0.0312 0.0531
0.0531 0.0354 0.0485 0.0151 0.0151 0.0248 0.0091 0.0216
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2365.36059237
-Hartree energ DENC = -3459.46511185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 126.37355637
PAW double counting = 5864.88409950 -5853.12523337
entropy T*S EENTRO = -0.05637761
eigenvalues EBANDS = -2923.46301320
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2159.48272108 eV
energy without entropy = -2159.42634347 energy(sigma->0) = -2159.46392854
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) : 0.1093957E+04 (-0.8282616E+03)
number of electron 50.6396586 magnetization
augmentation part 1.7435581 magnetization
Broyden mixing:
rms(total) = 0.10077E+02 rms(broyden)= 0.10076E+02
rms(prec ) = 0.10136E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2011
1.8864 0.7266 0.7266 0.4927 0.4643 0.4643 0.3234 0.3234 0.2218 0.2218
0.2267 0.1334 0.1334 0.1300 0.1300 0.1161 0.0524 0.0849 0.0849 0.0731
0.0731 0.0286 0.0720 0.0720 0.0081 0.0606 0.0606 0.0650 0.0650 0.0624
0.0544 0.0544 0.0354 0.0312 0.0151 0.0151 0.0248 0.0091 0.0216
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2365.36059237
-Hartree energ DENC = -3461.69521441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 127.61813205
PAW double counting = 5890.42934471 -5878.69133520
entropy T*S EENTRO = -0.05019912
eigenvalues EBANDS = -1828.50565729
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1065.52557017 eV
energy without entropy = -1065.47537105 energy(sigma->0) = -1065.50883713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) :-0.3565000E+04 (-0.3288162E+04)
number of electron 49.3843686 magnetization
augmentation part 1.2961636 magnetization
Broyden mixing:
rms(total) = 0.97603E+01 rms(broyden)= 0.97592E+01
rms(prec ) = 0.97943E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1985
1.9382 0.7292 0.7292 0.4681 0.4681 0.4745 0.3354 0.3354 0.2322 0.2255
0.2255 0.1389 0.1389 0.1230 0.1230 0.0992 0.0524 0.0833 0.0833 0.0721
0.0721 0.0286 0.0732 0.0732 0.0702 0.0656 0.0656 0.0610 0.0610 0.0081
0.0312 0.0511 0.0511 0.0354 0.0151 0.0151 0.0091 0.0248 0.0216 0.0330
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2365.36059237
-Hartree energ DENC = -3463.17743554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 129.28697404
PAW double counting = 5962.91711458 -5951.20991984
entropy T*S EENTRO = -0.03626575
eigenvalues EBANDS = -5393.67500753
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4630.52518095 eV
energy without entropy = -4630.48891520 energy(sigma->0) = -4630.51309237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) :-0.7366570E+03 (-0.3091705E+04)
number of electron 46.9835558 magnetization
augmentation part 1.3554532 magnetization
Broyden mixing:
rms(total) = 0.31632E+02 rms(broyden)= 0.31632E+02
rms(prec ) = 0.31636E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1937
1.9375 0.7295 0.7295 0.4681 0.4681 0.4747 0.3355 0.3355 0.2321 0.2256
0.2256 0.1390 0.1390 0.1229 0.1229 0.0989 0.0524 0.0833 0.0833 0.0721
0.0721 0.0286 0.0732 0.0732 0.0701 0.0656 0.0656 0.0611 0.0611 0.0512
0.0512 0.0312 0.0081 0.0354 0.0151 0.0151 0.0006 0.0091 0.0248 0.0216
0.0330
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2365.36059237
-Hartree energ DENC = -3462.05218310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 128.31503046
PAW double counting = 6031.11888507 -6019.41306510
entropy T*S EENTRO = -0.04533555
eigenvalues EBANDS = -6130.47484357
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5367.18215270 eV
energy without entropy = -5367.13681716 energy(sigma->0) = -5367.16704085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.6151399E+04 (-0.8193778E+04)
number of electron 47.7609950 magnetization
augmentation part 0.8447542 magnetization
Broyden mixing:
rms(total) = 0.40043E+02 rms(broyden)= 0.40043E+02
rms(prec ) = 0.40054E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1894
1.9429 0.7335 0.7335 0.4655 0.4655 0.4707 0.3342 0.3342 0.2295 0.2241
0.2241 0.1389 0.1389 0.1228 0.1228 0.1032 0.0850 0.0850 0.0524 0.0728
0.0728 0.0286 0.0735 0.0735 0.0707 0.0656 0.0656 0.0616 0.0616 0.0516
0.0516 0.0081 0.0312 0.0354 0.0151 0.0151 0.0248 0.0051 0.0091 0.0013
0.0216 0.0303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2365.36059237
-Hartree energ DENC = -3462.04774782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 126.69993748
PAW double counting = 6032.08182279 -6020.37595269
entropy T*S EENTRO = -0.03221022
eigenvalues EBANDS = -12280.27642509
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -11518.58121647 eV
energy without entropy = -11518.54900625 energy(sigma->0) = -11518.57047973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 84
total energy-change (2. order) : 0.5954575E+04 (-0.5837456E+04)
number of electron 46.9844780 magnetization
augmentation part 1.4406729 magnetization
Broyden mixing:
rms(total) = 0.17276E+02 rms(broyden)= 0.17275E+02
rms(prec ) = 0.17282E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1841
1.9145 0.7283 0.7283 0.4656 0.4656 0.4682 0.3346 0.3346 0.2303 0.2210
0.2210 0.1379 0.1379 0.1233 0.1233 0.1053 0.0854 0.0854 0.0524 0.0729
0.0729 0.0286 0.0733 0.0733 0.0735 0.0656 0.0656 0.0605 0.0605 0.0312
0.0510 0.0510 0.0081 0.0354 0.0151 0.0151 0.0248 0.0094 0.0091 0.0011
0.0014 0.0216 0.0325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2365.36059237
-Hartree energ DENC = -3462.07675262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 127.21425878
PAW double counting = 6033.95253971 -6022.24749604
entropy T*S EENTRO = -0.05641885
eigenvalues EBANDS = -6326.16209314
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5564.00660308 eV
energy without entropy = -5563.95018423 energy(sigma->0) = -5563.98779680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.1246531E+05 (-0.1717091E+05)
number of electron 45.9789223 magnetization
augmentation part 0.5302159 magnetization
Broyden mixing:
rms(total) = 0.48323E+02 rms(broyden)= 0.48322E+02
rms(prec ) = 0.48347E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1820
1.9116 0.7633 0.7633 0.4716 0.4716 0.4655 0.3243 0.3243 0.2221 0.2221
0.2201 0.1388 0.1388 0.1278 0.1278 0.0958 0.0854 0.0854 0.0524 0.0728
0.0728 0.0286 0.0757 0.0757 0.0672 0.0654 0.0654 0.0629 0.0629 0.0541
0.0541 0.0312 0.0081 0.0354 0.0180 0.0151 0.0151 0.0248 0.0292 0.0292
0.0091 0.0021 0.0015 0.0216
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2365.36059237
-Hartree energ DENC = -3462.24842509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 126.66748057
PAW double counting = 6100.69909873 -6089.02236176
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -18790.72976523
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -18029.32103265 eV
energy without entropy = -18029.26461370 energy(sigma->0) = -18029.30222634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 132
total energy-change (2. order) : 0.1688037E+04 (-0.1359860E+05)
number of electron 45.6897111 magnetization
augmentation part 0.4253078 magnetization
Broyden mixing:
rms(total) = 0.65790E+02 rms(broyden)= 0.65789E+02
rms(prec ) = 0.65830E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1204
0.7200 0.7200 0.5133 0.2757 0.2757 0.2075 0.2075 0.1759 0.1759 0.1201
0.1201 0.1255 0.1255 0.0670 0.0670 0.0842 0.0842 0.0761 0.0761 0.0441
0.0738 0.0336 0.0312 0.0312 0.0483 0.0483 0.0515 0.0253 0.0253 0.0427
0.0321 0.0252 0.0252 0.0229 0.0115 0.0115 0.0103 0.0039 0.0001 0.0014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2365.36059237
-Hartree energ DENC = -3462.58707782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 126.11620323
PAW double counting = 6096.33447543 -6084.66115238
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -17101.79970517
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -16341.28431658 eV
energy without entropy = -16341.22789762 energy(sigma->0) = -16341.26551026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.3267633E+05 (-0.4301831E+05)
number of electron 46.4467869 magnetization
augmentation part -3.0770852 magnetization
Broyden mixing:
rms(total) = 0.15333E+03 rms(broyden)= 0.15333E+03
rms(prec ) = 0.15337E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1176
0.7339 0.7339 0.4988 0.2744 0.2744 0.2214 0.2214 0.1696 0.1696 0.1183
0.1183 0.1178 0.1178 0.0904 0.0904 0.0626 0.0626 0.0716 0.0716 0.0737
0.0443 0.0335 0.0335 0.0287 0.0287 0.0531 0.0438 0.0438 0.0402 0.0338
0.0338 0.0293 0.0134 0.0134 0.0221 0.0110 0.0110 0.0092 0.0014 0.0011
0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2365.36059237
-Hartree energ DENC = -3464.28870955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 125.99502934
PAW double counting = 6005.17082037 -5993.50040843
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -49776.30085149
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -49017.61117963 eV
energy without entropy = -49017.55476067 energy(sigma->0) = -49017.59237331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
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| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| 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 = 12 2 16 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
-----------------------------------------------------------------------------