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 2024.08.22 21:05:15
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 = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 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: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.382 0.474 0.470- 3 1.67 2 1.67 7 1.88 5 1.96
2 0.459 0.500 0.503- 4 1.39 1 1.67
3 0.356 0.374 0.504- 6 1.42 1 1.67
4 0.528 0.505 0.495- 8 1.08 9 1.10 20 1.18 2 1.39
5 0.304 0.544 0.505- 13 1.11 12 1.11 11 1.12 1 1.96
6 0.373 0.324 0.581- 14 1.10 15 1.11 16 1.11 3 1.42
7 0.376 0.467 0.345- 18 1.10 17 1.10 19 1.11 1 1.88
8 0.547 0.452 0.537- 4 1.08
9 0.540 0.499 0.424- 4 1.10
10 0.703 0.531 0.456-
11 0.259 0.510 0.475- 5 1.12
12 0.290 0.546 0.577- 5 1.11
13 0.301 0.613 0.478- 5 1.11
14 0.378 0.253 0.561- 6 1.10
15 0.422 0.347 0.608- 6 1.11
16 0.333 0.327 0.632- 6 1.11
17 0.378 0.535 0.317- 7 1.10
18 0.417 0.425 0.319- 7 1.10
19 0.327 0.436 0.329- 7 1.11
20 0.557 0.568 0.521- 4 1.18
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)
0.381982760 0.474076540 0.469569920
0.459087460 0.500116750 0.503213280
0.356127950 0.374045860 0.503625960
0.528026390 0.504529710 0.495231090
0.303751730 0.544095270 0.505009990
0.373252870 0.323864080 0.580685980
0.375881200 0.466796100 0.344550130
0.546968550 0.451800250 0.537295650
0.540170630 0.498907050 0.423625700
0.703266840 0.531113010 0.455710700
0.259160640 0.509970050 0.474659590
0.290443830 0.546418670 0.576629540
0.301037870 0.612780770 0.478392670
0.377575920 0.253170690 0.561134460
0.421531290 0.347271360 0.608176350
0.333206560 0.327048430 0.631882860
0.377527100 0.534634620 0.316841620
0.416650270 0.425267060 0.318536590
0.326721950 0.436195560 0.329051860
0.557093600 0.568012410 0.521404720
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 = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 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)
0.38198276 0.47407654 0.46956992
0.45908746 0.50011675 0.50321328
0.35612795 0.37404586 0.50362596
0.52802639 0.50452971 0.49523109
0.30375173 0.54409527 0.50500999
0.37325287 0.32386408 0.58068598
0.37588120 0.46679610 0.34455013
0.54696855 0.45180025 0.53729565
0.54017063 0.49890705 0.42362570
0.70326684 0.53111301 0.45571070
0.25916064 0.50997005 0.47465959
0.29044383 0.54641867 0.57662954
0.30103787 0.61278077 0.47839267
0.37757592 0.25317069 0.56113446
0.42153129 0.34727136 0.60817635
0.33320656 0.32704843 0.63188286
0.37752710 0.53463462 0.31684162
0.41665027 0.42526706 0.31853659
0.32672195 0.43619556 0.32905186
0.55709360 0.56801241 0.52140472
position of ions in cartesian coordinates (Angst):
7.63965520 7.11114810 7.04354880
9.18174920 7.50175125 7.54819920
7.12255900 5.61068790 7.55438940
10.56052780 7.56794565 7.42846635
6.07503460 8.16142905 7.57514985
7.46505740 4.85796120 8.71028970
7.51762400 7.00194150 5.16825195
10.93937100 6.77700375 8.05943475
10.80341260 7.48360575 6.35438550
14.06533680 7.96669515 6.83566050
5.18321280 7.64955075 7.11989385
5.80887660 8.19628005 8.64944310
6.02075740 9.19171155 7.17589005
7.55151840 3.79756035 8.41701690
8.43062580 5.20907040 9.12264525
6.66413120 4.90572645 9.47824290
7.55054200 8.01951930 4.75262430
8.33300540 6.37900590 4.77804885
6.53443900 6.54293340 4.93577790
11.14187200 8.52018615 7.82107080
--------------------------------------------------------------------------------------------------------
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 1488
Maximum index for augmentation-charges 2264 (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) : 0.3704305E+03 (-0.9269782E+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 = 2556.94865285
-Hartree energ DENC = -3789.58147999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 127.83058122
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = 0.01556718
eigenvalues EBANDS = -256.39449130
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 370.43050274 eV
energy without entropy = 370.41493556 energy(sigma->0) = 370.42531368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.2856172E+03 (-0.2716406E+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 = 2556.94865285
-Hartree energ DENC = -3789.58147999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 127.83058122
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.03808025
eigenvalues EBANDS = -541.95801410
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 84.81333251 eV
energy without entropy = 84.85141276 energy(sigma->0) = 84.82602593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) :-0.1703116E+03 (-0.1684233E+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 = 2556.94865285
-Hartree energ DENC = -3789.58147999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 127.83058122
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -712.25125329
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.49824539 eV
energy without entropy = -85.44182643 energy(sigma->0) = -85.47943907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.2635749E+02 (-0.2627496E+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 = 2556.94865285
-Hartree energ DENC = -3789.58147999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 127.83058122
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -738.60874067
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -111.85573277 eV
energy without entropy = -111.79931381 energy(sigma->0) = -111.83692645
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.7882646E+00 (-0.7876978E+00)
number of electron 45.0000057 magnetization
augmentation part 2.1430993 magnetization
Broyden mixing:
rms(total) = 0.18859E+01 rms(broyden)= 0.18841E+01
rms(prec ) = 0.20614E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2556.94865285
-Hartree energ DENC = -3789.58147999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 127.83058122
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -739.39700524
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -112.64399734 eV
energy without entropy = -112.58757838 energy(sigma->0) = -112.62519102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 86
total energy-change (2. order) : 0.1018127E+02 (-0.2546466E+01)
number of electron 45.0000054 magnetization
augmentation part 1.8373187 magnetization
Broyden mixing:
rms(total) = 0.91945E+00 rms(broyden)= 0.91921E+00
rms(prec ) = 0.97710E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2950
1.2950
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2556.94865285
-Hartree energ DENC = -3886.53544074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.26976833
PAW double counting = 2052.90802039 -2042.40045077
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -636.60562668
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.46272887 eV
energy without entropy = -102.40630991 energy(sigma->0) = -102.44392255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 94
total energy-change (2. order) : 0.1416227E+01 (-0.4050184E+00)
number of electron 45.0000053 magnetization
augmentation part 1.7753444 magnetization
Broyden mixing:
rms(total) = 0.45060E+00 rms(broyden)= 0.45049E+00
rms(prec ) = 0.47875E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4979
1.3438 1.6520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2556.94865285
-Hartree energ DENC = -3933.28608912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 136.01792737
PAW double counting = 2935.13574778 -2924.83056251
entropy T*S EENTRO = -0.05641321
eigenvalues EBANDS = -590.98453210
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.04650222 eV
energy without entropy = -100.99008901 energy(sigma->0) = -101.02769782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) : 0.4488495E+00 (-0.5358753E-01)
number of electron 45.0000053 magnetization
augmentation part 1.8006221 magnetization
Broyden mixing:
rms(total) = 0.13451E+00 rms(broyden)= 0.13447E+00
rms(prec ) = 0.16347E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5249
2.3151 1.1298 1.1298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2556.94865285
-Hartree energ DENC = -3956.06474216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.41084890
PAW double counting = 3405.73695543 -3395.41042971
entropy T*S EENTRO = -0.03340803
eigenvalues EBANDS = -569.19429675
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.59765277 eV
energy without entropy = -100.56424473 energy(sigma->0) = -100.58651676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.3612340E+00 (-0.5231057E+00)
number of electron 45.0000048 magnetization
augmentation part 1.6719627 magnetization
Broyden mixing:
rms(total) = 0.64290E+00 rms(broyden)= 0.64201E+00
rms(prec ) = 0.79233E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1684
2.2906 1.1466 1.1466 0.0896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2556.94865285
-Hartree energ DENC = -3974.00061071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.26183953
PAW double counting = 3594.35529093 -3584.07657713
entropy T*S EENTRO = -0.05308722
eigenvalues EBANDS = -552.40316176
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.95888680 eV
energy without entropy = -100.90579958 energy(sigma->0) = -100.94119106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) : 0.4129273E+00 (-0.7906716E-02)
number of electron 45.0000049 magnetization
augmentation part 1.7079912 magnetization
Broyden mixing:
rms(total) = 0.42927E+00 rms(broyden)= 0.42924E+00
rms(prec ) = 0.53436E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0320
2.2739 1.1461 1.1461 0.2971 0.2971
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2556.94865285
-Hartree energ DENC = -3971.31938810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.22319597
PAW double counting = 3580.88221141 -3570.58047377
entropy T*S EENTRO = -0.07403317
eigenvalues EBANDS = -554.63489137
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.54595947 eV
energy without entropy = -100.47192630 energy(sigma->0) = -100.52128175
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) : 0.5954157E-01 (-0.9120155E-01)
number of electron 45.0000053 magnetization
augmentation part 1.7877865 magnetization
Broyden mixing:
rms(total) = 0.60790E-01 rms(broyden)= 0.56155E-01
rms(prec ) = 0.81052E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0937
2.1518 1.6785 1.1057 1.1057 0.2602 0.2602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2556.94865285
-Hartree energ DENC = -3970.19912137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.20738222
PAW double counting = 3574.88868255 -3564.57463698
entropy T*S EENTRO = -0.04027386
eigenvalues EBANDS = -555.72587002
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.48641790 eV
energy without entropy = -100.44614404 energy(sigma->0) = -100.47299328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.3736678E-01 (-0.1005769E-02)
number of electron 45.0000053 magnetization
augmentation part 1.7915506 magnetization
Broyden mixing:
rms(total) = 0.76968E-01 rms(broyden)= 0.76773E-01
rms(prec ) = 0.10162E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2246
2.3976 2.3976 1.2300 1.0095 1.0095 0.2638 0.2638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2556.94865285
-Hartree energ DENC = -3973.57885942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.29525982
PAW double counting = 3566.98473545 -3556.65318219
entropy T*S EENTRO = -0.03824832
eigenvalues EBANDS = -552.49090958
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.52378468 eV
energy without entropy = -100.48553636 energy(sigma->0) = -100.51103524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) :-0.7865105E-02 (-0.1100599E-02)
number of electron 45.0000053 magnetization
augmentation part 1.7863864 magnetization
Broyden mixing:
rms(total) = 0.65772E-01 rms(broyden)= 0.65771E-01
rms(prec ) = 0.83145E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2492
2.5348 2.5348 1.2128 1.2128 0.9858 0.9858 0.2634 0.2634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2556.94865285
-Hartree energ DENC = -3978.52859615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.44069995
PAW double counting = 3554.99021522 -3544.65414145
entropy T*S EENTRO = -0.05246415
eigenvalues EBANDS = -547.68478277
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.53164979 eV
energy without entropy = -100.47918564 energy(sigma->0) = -100.51416174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.1569916E-02 (-0.3441620E-03)
number of electron 45.0000053 magnetization
augmentation part 1.7861953 magnetization
Broyden mixing:
rms(total) = 0.66558E-01 rms(broyden)= 0.66557E-01
rms(prec ) = 0.83223E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4285
3.3694 2.4920 1.5948 1.5948 1.2624 1.0080 1.0080 0.2634 0.2634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2556.94865285
-Hartree energ DENC = -3981.39903799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.48839989
PAW double counting = 3545.18486035 -3534.84794689
entropy T*S EENTRO = -0.05153514
eigenvalues EBANDS = -544.86537948
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.53321971 eV
energy without entropy = -100.48168456 energy(sigma->0) = -100.51604132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) : 0.9599462E-02 (-0.4338712E-03)
number of electron 45.0000053 magnetization
augmentation part 1.7893299 magnetization
Broyden mixing:
rms(total) = 0.81192E-01 rms(broyden)= 0.81184E-01
rms(prec ) = 0.10285E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4474
3.8958 2.4701 1.7253 1.7253 1.1130 1.1130 0.9526 0.9526 0.2634 0.2634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2556.94865285
-Hartree energ DENC = -3985.33724229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.55052190
PAW double counting = 3539.72001843 -3529.38156922
entropy T*S EENTRO = -0.03620451
eigenvalues EBANDS = -540.99656411
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.52362024 eV
energy without entropy = -100.48741573 energy(sigma->0) = -100.51155207
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) : 0.8778807E-02 (-0.1484794E-03)
number of electron 45.0000053 magnetization
augmentation part 1.7900494 magnetization
Broyden mixing:
rms(total) = 0.83977E-01 rms(broyden)= 0.83975E-01
rms(prec ) = 0.10676E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4005
3.7992 2.4917 1.8473 1.8473 1.1866 1.1866 0.9268 0.9268 0.2634 0.2634
0.6664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2556.94865285
-Hartree energ DENC = -3986.54220027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.55648560
PAW double counting = 3539.35262834 -3529.01387876
entropy T*S EENTRO = -0.03193039
eigenvalues EBANDS = -539.79336552
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.51484144 eV
energy without entropy = -100.48291105 energy(sigma->0) = -100.50419797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) : 0.4452396E-02 (-0.1969089E-03)
number of electron 45.0000052 magnetization
augmentation part 1.7726300 magnetization
Broyden mixing:
rms(total) = 0.24614E-01 rms(broyden)= 0.24172E-01
rms(prec ) = 0.30145E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3876
3.7427 2.5790 1.6883 1.6883 1.1054 1.1054 1.1522 1.1522 0.9555 0.9555
0.2634 0.2634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2556.94865285
-Hartree energ DENC = -3987.58621653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.55803589
PAW double counting = 3543.24818468 -3532.90897466
entropy T*S EENTRO = -0.05990627
eigenvalues EBANDS = -538.71893172
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.51038904 eV
energy without entropy = -100.45048277 energy(sigma->0) = -100.49042029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.5519758E-02 (-0.1867639E-03)
number of electron 45.0000052 magnetization
augmentation part 1.7619446 magnetization
Broyden mixing:
rms(total) = 0.81314E-01 rms(broyden)= 0.81226E-01
rms(prec ) = 0.10244E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3243
3.6233 2.5742 1.4167 1.4167 1.4531 1.4531 1.1545 1.1545 0.9505 0.9505
0.2634 0.2634 0.5421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2556.94865285
-Hartree energ DENC = -3987.97252456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.55898976
PAW double counting = 3543.00356238 -3532.66535411
entropy T*S EENTRO = -0.06992878
eigenvalues EBANDS = -538.32807304
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.51590880 eV
energy without entropy = -100.44598002 energy(sigma->0) = -100.49259921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) :-0.4455537E-04 (-0.1022620E-03)
number of electron 45.0000052 magnetization
augmentation part 1.7635856 magnetization
Broyden mixing:
rms(total) = 0.74381E-01 rms(broyden)= 0.74379E-01
rms(prec ) = 0.93841E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5042
4.2498 2.5488 2.3974 2.3974 1.7210 1.0998 1.0998 0.2634 0.2634 1.1270
1.1270 0.9292 0.9292 0.9061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2556.94865285
-Hartree energ DENC = -3987.93490955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.55041538
PAW double counting = 3544.35501608 -3534.01521890
entropy T*S EENTRO = -0.06894735
eigenvalues EBANDS = -538.35972857
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.51595335 eV
energy without entropy = -100.44700600 energy(sigma->0) = -100.49297090
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.2251448E-02 (-0.3888407E-04)
number of electron 45.0000052 magnetization
augmentation part 1.7643985 magnetization
Broyden mixing:
rms(total) = 0.67269E-01 rms(broyden)= 0.67268E-01
rms(prec ) = 0.85161E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5861
5.6863 2.7194 2.4325 2.4325 1.4469 1.4469 0.2634 0.2634 1.1971 1.1971
0.9944 0.9944 0.9495 0.8839 0.8839
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2556.94865285
-Hartree energ DENC = -3988.65601318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.55424921
PAW double counting = 3546.58194529 -3536.24233358
entropy T*S EENTRO = -0.06798225
eigenvalues EBANDS = -537.64548984
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.51820480 eV
energy without entropy = -100.45022255 energy(sigma->0) = -100.49554405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) : 0.6273566E-03 (-0.2891101E-04)
number of electron 45.0000052 magnetization
augmentation part 1.7720534 magnetization
Broyden mixing:
rms(total) = 0.22577E-01 rms(broyden)= 0.22472E-01
rms(prec ) = 0.28541E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6463
6.5681 3.2107 2.2507 1.6833 1.6833 1.9128 0.2634 0.2634 1.1077 1.1077
1.3223 1.3223 0.9738 0.9238 0.9238 0.8236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2556.94865285
-Hartree energ DENC = -3988.63023991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.54823974
PAW double counting = 3545.61958090 -3535.27861677
entropy T*S EENTRO = -0.06012703
eigenvalues EBANDS = -537.67383393
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.51757745 eV
energy without entropy = -100.45745042 energy(sigma->0) = -100.49753510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) :-0.1816905E-02 (-0.2025091E-04)
number of electron 45.0000053 magnetization
augmentation part 1.7779187 magnetization
Broyden mixing:
rms(total) = 0.12548E-01 rms(broyden)= 0.12374E-01
rms(prec ) = 0.15639E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6710
6.8719 3.4493 2.3629 2.1558 2.1558 1.3754 1.3754 0.2634 0.2634 1.0764
1.0764 1.1601 1.1601 1.0559 0.8940 0.8940 0.8169
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2556.94865285
-Hartree energ DENC = -3988.54567246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.54489787
PAW double counting = 3544.92500984 -3534.58405241
entropy T*S EENTRO = -0.05256984
eigenvalues EBANDS = -537.76442690
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.51939435 eV
energy without entropy = -100.46682451 energy(sigma->0) = -100.50187107
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 64
total energy-change (2. order) :-0.1002784E-02 (-0.4934026E-05)
number of electron 45.0000053 magnetization
augmentation part 1.7783642 magnetization
Broyden mixing:
rms(total) = 0.15395E-01 rms(broyden)= 0.15385E-01
rms(prec ) = 0.19507E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7417
7.4460 3.9655 2.5335 2.5335 1.5203 1.5203 1.6988 1.6988 0.2634 0.2634
1.0520 1.0520 1.1060 1.1060 0.8937 0.8937 0.9018 0.9018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2556.94865285
-Hartree energ DENC = -3988.57484903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.54462003
PAW double counting = 3544.52333626 -3534.18284469
entropy T*S EENTRO = -0.05180641
eigenvalues EBANDS = -537.73627285
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.52039713 eV
energy without entropy = -100.46859073 energy(sigma->0) = -100.50312833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.4035533E-03 (-0.9767950E-05)
number of electron 45.0000052 magnetization
augmentation part 1.7761183 magnetization
Broyden mixing:
rms(total) = 0.28464E-02 rms(broyden)= 0.28025E-02
rms(prec ) = 0.35883E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7713
7.9905 4.3945 2.4946 2.4946 1.8522 1.8522 1.4588 1.4588 0.2634 0.2634
1.0467 1.0467 1.1950 1.1950 1.0804 0.9069 0.9069 0.9299 0.8247
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2556.94865285
-Hartree energ DENC = -3988.65670360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.54440229
PAW double counting = 3544.05197368 -3533.71159866
entropy T*S EENTRO = -0.05473079
eigenvalues EBANDS = -537.65156317
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.52080069 eV
energy without entropy = -100.46606989 energy(sigma->0) = -100.50255709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) :-0.1538536E-03 (-0.2042396E-05)
number of electron 45.0000052 magnetization
augmentation part 1.7756397 magnetization
Broyden mixing:
rms(total) = 0.80338E-03 rms(broyden)= 0.76334E-03
rms(prec ) = 0.91485E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7712
8.2959 4.5580 2.5175 2.5175 1.7164 1.7164 1.4142 1.4142 1.7682 0.2634
0.2634 1.0127 1.0127 1.1953 1.1953 1.0034 1.0034 0.8829 0.8829 0.7893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2556.94865285
-Hartree energ DENC = -3988.67780402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.54395472
PAW double counting = 3544.03451718 -3533.69399354
entropy T*S EENTRO = -0.05547804
eigenvalues EBANDS = -537.62957040
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.52095454 eV
energy without entropy = -100.46547651 energy(sigma->0) = -100.50246186
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.8279815E-04 (-0.1149078E-05)
number of electron 45.0000052 magnetization
augmentation part 1.7756448 magnetization
Broyden mixing:
rms(total) = 0.48604E-03 rms(broyden)= 0.48377E-03
rms(prec ) = 0.61201E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7550
8.3175 4.6317 2.5769 2.5769 1.8365 1.8365 1.4156 1.4156 1.6586 0.2634
0.2634 1.0256 1.0256 1.2763 1.2107 1.2107 0.9958 0.8681 0.8681 0.7912
0.7912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2556.94865285
-Hartree energ DENC = -3988.68746757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.54399532
PAW double counting = 3544.06067141 -3533.72033412
entropy T*S EENTRO = -0.05546348
eigenvalues EBANDS = -537.61985846
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.52103734 eV
energy without entropy = -100.46557386 energy(sigma->0) = -100.50254951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.5722433E-04 (-0.2517046E-06)
number of electron 45.0000052 magnetization
augmentation part 1.7752761 magnetization
Broyden mixing:
rms(total) = 0.26602E-02 rms(broyden)= 0.26577E-02
rms(prec ) = 0.33643E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7956
8.4186 5.1345 2.6691 2.6691 2.3973 1.6631 1.6631 1.4143 1.4143 1.4999
1.4999 0.2634 0.2634 1.0192 1.0192 1.0557 1.0557 0.8800 0.8800 0.8844
0.8844 0.8553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2556.94865285
-Hartree energ DENC = -3988.70105758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.54397534
PAW double counting = 3544.12646391 -3533.78615766
entropy T*S EENTRO = -0.05595661
eigenvalues EBANDS = -537.60578152
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.52109456 eV
energy without entropy = -100.46513795 energy(sigma->0) = -100.50244236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.8847298E-03 (-0.8539825E-03)
number of electron 45.0000052 magnetization
augmentation part 1.7755582 magnetization
Broyden mixing:
rms(total) = 0.17687E-02 rms(broyden)= 0.17582E-02
rms(prec ) = 0.18977E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7179
8.4178 5.1386 2.6772 2.6772 2.3753 1.6580 1.6580 1.4142 1.4142 1.5094
1.5094 0.2634 0.2634 1.0192 1.0192 1.0564 1.0564 0.8796 0.8796 0.8848
0.8848 0.8539 0.0022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2556.94865285
-Hartree energ DENC = -3988.69127077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.54384908
PAW double counting = 3544.18324870 -3533.84293900
entropy T*S EENTRO = -0.05545818
eigenvalues EBANDS = -537.61682869
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.52197929 eV
energy without entropy = -100.46652112 energy(sigma->0) = -100.50349323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.1046201E-02 (-0.1053809E-02)
number of electron 45.0000052 magnetization
augmentation part 1.7757044 magnetization
Broyden mixing:
rms(total) = 0.20825E-02 rms(broyden)= 0.20773E-02
rms(prec ) = 0.21193E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6466
8.4109 5.1488 2.6820 2.6820 2.3466 1.6576 1.6576 1.4135 1.4135 1.5222
1.5222 0.2634 0.2634 1.0191 1.0191 1.0534 1.0534 0.8794 0.8794 0.8920
0.8920 0.8443 0.0013 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2556.94865285
-Hartree energ DENC = -3988.69126524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.54385165
PAW double counting = 3544.18323417 -3533.84292444
entropy T*S EENTRO = -0.05545846
eigenvalues EBANDS = -537.61788273
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.52302549 eV
energy without entropy = -100.46756704 energy(sigma->0) = -100.50453934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.7214150E-05 ( 0.8221484E-03)
number of electron 45.0000052 magnetization
augmentation part 1.7756495 magnetization
Broyden mixing:
rms(total) = 0.14195E-02 rms(broyden)= 0.14185E-02
rms(prec ) = 0.14398E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5832
8.4107 5.1710 2.8036 2.5056 2.3563 1.6464 1.6464 1.4135 1.4135 1.6885
1.4405 1.0189 1.0189 0.2634 0.2634 1.0678 1.0678 0.8792 0.8792 0.8772
0.8772 0.8500 0.0098 0.0098 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2556.94865285
-Hartree energ DENC = -3988.69086681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.54384649
PAW double counting = 3544.17774253 -3533.83743263
entropy T*S EENTRO = -0.05543733
eigenvalues EBANDS = -537.61830451
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.52303271 eV
energy without entropy = -100.46759538 energy(sigma->0) = -100.50455360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) :-0.1008607E-04 ( 0.1905914E-02)
number of electron 45.0000052 magnetization
augmentation part 1.7756406 magnetization
Broyden mixing:
rms(total) = 0.79785E-03 rms(broyden)= 0.79776E-03
rms(prec ) = 0.85957E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5311
8.4265 5.2119 2.9601 2.5028 2.1760 1.7546 1.6513 1.6513 1.4117 1.4117
1.4054 1.0195 1.0195 1.0873 1.0873 0.8775 0.8775 0.8617 0.8604 0.8604
0.2634 0.2634 0.0791 0.0791 0.0084 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2556.94865285
-Hartree energ DENC = -3988.69197081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.54387425
PAW double counting = 3544.15153130 -3533.81122426
entropy T*S EENTRO = -0.05545954
eigenvalues EBANDS = -537.61721329
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.52304279 eV
energy without entropy = -100.46758326 energy(sigma->0) = -100.50455628
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.1136875E-03 ( 0.1802367E-02)
number of electron 45.0000052 magnetization
augmentation part 1.7757053 magnetization
Broyden mixing:
rms(total) = 0.23994E-02 rms(broyden)= 0.23991E-02
rms(prec ) = 0.24119E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4744
8.4280 5.2142 2.9359 2.5176 2.1940 1.6489 1.6489 1.4119 1.4119 1.7406
1.4019 1.0194 1.0194 1.0885 1.0885 0.8773 0.8773 0.8648 0.8586 0.8586
0.2634 0.2634 0.0806 0.0806 0.0004 0.0084 0.0047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2556.94865285
-Hartree energ DENC = -3988.69086151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.54381345
PAW double counting = 3544.10806111 -3533.76774526
entropy T*S EENTRO = -0.05542366
eigenvalues EBANDS = -537.61842017
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.52315648 eV
energy without entropy = -100.46773282 energy(sigma->0) = -100.50468193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) : 0.5030518E-06 ( 0.1919234E-02)
number of electron 45.0000052 magnetization
augmentation part 1.7757044 magnetization
Broyden mixing:
rms(total) = 0.55946E-03 rms(broyden)= 0.55899E-03
rms(prec ) = 0.59468E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4289
8.4331 5.2067 2.9572 2.4798 2.2224 1.6480 1.6480 1.4117 1.4117 1.6836
1.4448 1.0191 1.0191 1.0915 1.0915 0.8780 0.8780 0.8641 0.8555 0.8555
0.2634 0.2634 0.1592 0.1592 0.0460 0.0004 0.0095 0.0080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2556.94865285
-Hartree energ DENC = -3988.69069454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.54379908
PAW double counting = 3544.10796218 -3533.76764809
entropy T*S EENTRO = -0.05542491
eigenvalues EBANDS = -537.61856926
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.52315598 eV
energy without entropy = -100.46773107 energy(sigma->0) = -100.50468101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.1251656E+02 (-0.1248778E+02)
number of electron 45.0000051 magnetization
augmentation part 1.6534625 magnetization
Broyden mixing:
rms(total) = 0.51236E+01 rms(broyden)= 0.51235E+01
rms(prec ) = 0.51376E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3791
8.4210 5.2269 2.9842 2.5383 2.1148 1.6618 1.6618 1.4122 1.4122 1.5560
1.5560 1.0178 1.0178 1.0901 1.0901 0.8789 0.8789 0.8463 0.8645 0.8645
0.2634 0.2634 0.1539 0.1539 0.0459 0.0097 0.0080 0.0000 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2556.94865285
-Hartree energ DENC = -3988.69150745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.54383415
PAW double counting = 3544.08135684 -3533.74106006
entropy T*S EENTRO = -0.05407295
eigenvalues EBANDS = -550.13568981
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -113.03971973 eV
energy without entropy = -112.98564677 energy(sigma->0) = -113.02169541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 78
total energy-change (2. order) : 0.1260504E+02 (-0.3546510E+02)
number of electron 45.0000052 magnetization
augmentation part 1.7734257 magnetization
Broyden mixing:
rms(total) = 0.42185E-01 rms(broyden)= 0.26960E-01
rms(prec ) = 0.27289E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3332
8.4180 5.2321 2.9802 2.5445 2.1279 1.6660 1.6660 1.4121 1.4121 1.5481
1.5481 1.0177 1.0177 1.0880 1.0880 0.8793 0.8793 0.8456 0.8656 0.8656
0.2634 0.2634 0.1504 0.1504 0.0456 0.0095 0.0080 0.0018 0.0001 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2556.94865285
-Hartree energ DENC = -3988.67433605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.57180160
PAW double counting = 3545.27426827 -3534.93384132
entropy T*S EENTRO = -0.05504199
eigenvalues EBANDS = -537.57494768
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.43467761 eV
energy without entropy = -100.37963562 energy(sigma->0) = -100.41633028
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 86
total energy-change (2. order) :-0.9223776E-01 (-0.4153648E-01)
number of electron 45.0000051 magnetization
augmentation part 1.7556013 magnetization
Broyden mixing:
rms(total) = 0.12788E+00 rms(broyden)= 0.12771E+00
rms(prec ) = 0.16263E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2939
8.4182 5.2319 2.9791 2.5444 2.1239 1.6654 1.6654 1.4121 1.4121 1.5499
1.5499 1.0177 1.0177 1.0883 1.0883 0.8792 0.8792 0.8655 0.8655 0.8457
0.2634 0.2634 0.1644 0.1644 0.0637 0.0504 0.0263 0.0081 0.0081 0.0001
0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2556.94865285
-Hartree energ DENC = -3988.83099634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.53112237
PAW double counting = 3546.78240053 -3536.43189682
entropy T*S EENTRO = -0.07602534
eigenvalues EBANDS = -537.45893932
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.52691537 eV
energy without entropy = -100.45089003 energy(sigma->0) = -100.50157359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 78
total energy-change (2. order) : 0.6437034E-02 ( 0.9157612E-03)
number of electron 45.0000052 magnetization
augmentation part 1.7758089 magnetization
Broyden mixing:
rms(total) = 0.82367E-02 rms(broyden)= 0.60882E-02
rms(prec ) = 0.64094E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3240
8.4872 5.2536 3.1511 2.5824 1.7497 1.7497 1.7392 1.7392 1.4156 1.4156
1.4892 0.7718 0.7718 1.0191 1.0191 1.0787 1.0787 0.8717 0.8717 0.8644
0.8644 0.8528 0.2634 0.2634 0.4444 0.4444 0.0644 0.0332 0.0089 0.0075
0.0001 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2556.94865285
-Hartree energ DENC = -3988.69483969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.54542625
PAW double counting = 3544.59012736 -3534.24778330
entropy T*S EENTRO = -0.05522040
eigenvalues EBANDS = -537.61560813
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.52047834 eV
energy without entropy = -100.46525794 energy(sigma->0) = -100.50207154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.2645408E-02 ( 0.2204039E-02)
number of electron 45.0000052 magnetization
augmentation part 1.7762871 magnetization
Broyden mixing:
rms(total) = 0.58533E-02 rms(broyden)= 0.57183E-02
rms(prec ) = 0.63744E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3731
8.6720 5.5783 3.3610 2.5037 1.9505 1.9505 1.7080 1.7080 1.4468 1.4468
1.2163 1.2163 1.2297 1.2297 1.0374 1.0374 1.0873 0.8682 0.8682 0.8913
0.8913 0.7871 0.2634 0.2634 0.7614 0.7614 0.4635 0.0644 0.0332 0.0089
0.0075 0.0001 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2556.94865285
-Hartree energ DENC = -3988.68039779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.54261405
PAW double counting = 3544.60266964 -3534.26081082
entropy T*S EENTRO = -0.05460861
eigenvalues EBANDS = -537.63000979
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.52312375 eV
energy without entropy = -100.46851514 energy(sigma->0) = -100.50492088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 128
total energy-change (2. order) :-0.2366989E-02 ( 0.1720885E-03)
number of electron 45.0000052 magnetization
augmentation part 1.7765306 magnetization
Broyden mixing:
rms(total) = 0.13551E-01 rms(broyden)= 0.13548E-01
rms(prec ) = 0.13729E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3326
8.6702 5.5844 3.3772 2.5103 1.8998 1.8998 1.7260 1.7260 1.4488 1.4488
1.2140 1.2140 1.2414 1.2414 1.0379 1.0379 1.0863 0.8671 0.8671 0.8884
0.8884 0.7903 0.7650 0.7650 0.2634 0.2634 0.4654 0.0644 0.0332 0.0075
0.0089 0.0074 0.0001 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2556.94865285
-Hartree energ DENC = -3988.66008686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.54158819
PAW double counting = 3545.32308256 -3534.98124967
entropy T*S EENTRO = -0.05482760
eigenvalues EBANDS = -537.65141690
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.52549073 eV
energy without entropy = -100.47066313 energy(sigma->0) = -100.50721487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) : 0.4625749E-04 ( 0.2188200E-02)
number of electron 45.0000052 magnetization
augmentation part 1.7763465 magnetization
Broyden mixing:
rms(total) = 0.48311E-02 rms(broyden)= 0.48285E-02
rms(prec ) = 0.52914E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3054
8.6936 5.5981 3.4620 2.4843 1.8121 1.8121 1.7126 1.7126 1.4731 1.4731
1.1950 1.1950 1.2671 1.2671 1.0500 1.0500 1.1459 0.8447 0.8447 0.8727
0.8727 0.8941 0.8941 0.7841 0.2634 0.2634 0.4590 0.1717 0.0644 0.0332
0.0090 0.0074 0.0063 0.0001 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2556.94865285
-Hartree energ DENC = -3988.66019669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.54159541
PAW double counting = 3545.32481101 -3534.98297453
entropy T*S EENTRO = -0.05482348
eigenvalues EBANDS = -537.65127577
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.52544448 eV
energy without entropy = -100.47062100 energy(sigma->0) = -100.50716999
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.3284278E-03 ( 0.4089235E-02)
number of electron 45.0000052 magnetization
augmentation part 1.7763807 magnetization
Broyden mixing:
rms(total) = 0.50922E-02 rms(broyden)= 0.50909E-02
rms(prec ) = 0.55123E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2891
8.7311 5.6518 3.6566 2.5231 1.7785 1.7785 1.8754 1.8754 1.4745 1.4745
1.1963 1.1963 1.0325 1.0325 1.1811 1.1811 1.1637 0.8832 0.8832 0.8723
0.8723 0.8969 0.8695 0.7965 0.2634 0.2634 0.4564 0.2132 0.2132 0.0644
0.0332 0.0063 0.0090 0.0074 0.0001 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2556.94865285
-Hartree energ DENC = -3988.67078336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.54237198
PAW double counting = 3545.04876936 -3534.70742000
entropy T*S EENTRO = -0.05482279
eigenvalues EBANDS = -537.64130765
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.52577291 eV
energy without entropy = -100.47095011 energy(sigma->0) = -100.50749864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.2412935E-05 ( 0.4283833E-02)
number of electron 45.0000052 magnetization
augmentation part 1.7764528 magnetization
Broyden mixing:
rms(total) = 0.47548E-02 rms(broyden)= 0.47544E-02
rms(prec ) = 0.54985E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2974
8.7679 5.7430 3.9109 2.5709 1.9355 1.9355 1.8637 1.8637 1.5213 1.5213
1.2576 1.2576 1.2305 1.1501 1.1501 1.0075 1.0075 0.9055 0.9055 0.8722
0.8722 0.9118 0.8198 0.8198 0.2634 0.2634 0.4910 0.4910 0.4653 0.1065
0.0644 0.0332 0.0089 0.0075 0.0063 0.0001 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2556.94865285
-Hartree energ DENC = -3988.66959509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.54247745
PAW double counting = 3544.89098546 -3534.54973714
entropy T*S EENTRO = -0.05461968
eigenvalues EBANDS = -537.64270588
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.52577532 eV
energy without entropy = -100.47115564 energy(sigma->0) = -100.50756876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.1645318E-02 ( 0.2993354E-02)
number of electron 45.0000052 magnetization
augmentation part 1.7760002 magnetization
Broyden mixing:
rms(total) = 0.15202E-01 rms(broyden)= 0.15201E-01
rms(prec ) = 0.15235E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2644
8.7634 5.7428 3.9096 2.5805 1.9408 1.9408 1.8616 1.8616 1.5237 1.5237
1.2579 1.2579 0.9071 0.9071 1.2297 1.1474 1.1474 1.0068 1.0068 0.8721
0.8721 0.9170 0.8166 0.8166 0.2634 0.2634 0.5023 0.5023 0.4680 0.1063
0.0644 0.0332 0.0109 0.0063 0.0088 0.0075 0.0001 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2556.94865285
-Hartree energ DENC = -3988.68382284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.54293023
PAW double counting = 3544.67211178 -3534.33127914
entropy T*S EENTRO = -0.05514539
eigenvalues EBANDS = -537.62963485
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.52742064 eV
energy without entropy = -100.47227525 energy(sigma->0) = -100.50903884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) : 0.3004898E-04 ( 0.4611607E-02)
number of electron 45.0000052 magnetization
augmentation part 1.7760481 magnetization
Broyden mixing:
rms(total) = 0.38933E-02 rms(broyden)= 0.38913E-02
rms(prec ) = 0.40317E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2584
8.7693 5.7949 4.0115 2.5813 2.0848 2.0848 2.0899 1.5595 1.5595 1.6007
1.2809 1.2809 1.2843 0.9287 0.9287 1.1100 1.1100 0.9989 0.9989 0.9271
0.8748 0.8748 0.8132 0.8132 0.2634 0.2634 0.5959 0.5959 0.4586 0.2873
0.1151 0.0644 0.0332 0.0158 0.0089 0.0075 0.0063 0.0001 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2556.94865285
-Hartree energ DENC = -3988.68337797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.54293214
PAW double counting = 3544.64032999 -3534.29950667
entropy T*S EENTRO = -0.05510377
eigenvalues EBANDS = -537.63008387
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.52739059 eV
energy without entropy = -100.47228682 energy(sigma->0) = -100.50902266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.8578021E-03 ( 0.5434683E-02)
number of electron 45.0000052 magnetization
augmentation part 1.7764297 magnetization
Broyden mixing:
rms(total) = 0.53460E-02 rms(broyden)= 0.53443E-02
rms(prec ) = 0.57871E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2286
8.7583 5.8279 3.9654 2.5744 2.1108 2.1108 2.1460 1.5653 1.5653 1.2970
1.2970 1.3993 1.3993 0.9262 0.9262 0.9975 0.9975 1.0994 1.0994 0.9294
0.8766 0.8766 0.8144 0.8144 0.6001 0.6001 0.2634 0.2634 0.4581 0.2797
0.1180 0.0645 0.0514 0.0332 0.0160 0.0063 0.0090 0.0073 0.0001 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2556.94865285
-Hartree energ DENC = -3988.67916881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.54310040
PAW double counting = 3544.49125266 -3534.15066194
entropy T*S EENTRO = -0.05475857
eigenvalues EBANDS = -537.63543168
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.52824839 eV
energy without entropy = -100.47348982 energy(sigma->0) = -100.50999553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) : 0.6804692E-05 ( 0.6219743E-02)
number of electron 45.0000052 magnetization
augmentation part 1.7763463 magnetization
Broyden mixing:
rms(total) = 0.35551E-02 rms(broyden)= 0.35543E-02
rms(prec ) = 0.41167E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2221
8.7664 5.8788 4.1004 2.5332 2.2110 2.2110 2.1382 1.5862 1.5862 1.3198
1.3198 1.3857 1.3857 0.9578 0.9578 0.9946 0.9946 1.0729 1.0729 0.9237
0.8778 0.8778 0.8230 0.8230 0.6784 0.6784 0.2634 0.2634 0.4564 0.3428
0.3428 0.1134 0.0644 0.0312 0.0332 0.0161 0.0089 0.0074 0.0001 0.0004
0.0063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2556.94865285
-Hartree energ DENC = -3988.68036083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.54316115
PAW double counting = 3544.51980233 -3534.17921730
entropy T*S EENTRO = -0.05479367
eigenvalues EBANDS = -537.63425283
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.52824158 eV
energy without entropy = -100.47344792 energy(sigma->0) = -100.50997703
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.3578375E+03 (-0.3438553E+03)
number of electron 45.0000053 magnetization
augmentation part 1.3447344 magnetization
Broyden mixing:
rms(total) = 0.64673E+01 rms(broyden)= 0.64665E+01
rms(prec ) = 0.65452E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1936
8.7645 5.8982 4.0983 2.5359 2.2418 2.2418 2.1604 1.5721 1.5721 1.3193
1.3193 1.3769 1.3769 0.9619 0.9619 0.9917 0.9917 1.0651 1.0651 0.8814
0.8814 0.9195 0.8249 0.8249 0.6690 0.6690 0.2634 0.2634 0.4582 0.3405
0.3405 0.1134 0.0644 0.0161 0.0314 0.0332 0.0089 0.0074 0.0063 0.0004
0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2556.94865285
-Hartree energ DENC = -3988.68560317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.54344967
PAW double counting = 3544.44491571 -3534.10435303
entropy T*S EENTRO = -0.01929419
eigenvalues EBANDS = -895.50227101
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -458.36573646 eV
energy without entropy = -458.34644227 energy(sigma->0) = -458.35930506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 76
total energy-change (2. order) : 0.3673392E+03 (-0.1858616E+03)
number of electron 45.0000042 magnetization
augmentation part 1.5005202 magnetization
Broyden mixing:
rms(total) = 0.79379E+00 rms(broyden)= 0.79042E+00
rms(prec ) = 0.97686E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1636
8.7621 5.8793 4.0470 2.2562 2.2562 2.4349 2.2213 1.5478 1.5478 1.3347
1.3347 1.3855 1.3855 0.9645 0.9645 0.9864 0.9864 1.0736 1.0736 0.8797
0.8797 0.9171 0.8224 0.8224 0.6547 0.6547 0.2634 0.2634 0.4597 0.3458
0.3458 0.1135 0.0644 0.0161 0.0317 0.0332 0.0089 0.0074 0.0063 0.0002
0.0004 0.0004 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2556.94865285
-Hartree energ DENC = -3988.61319674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.66035683
PAW double counting = 3545.83956144 -3535.49892414
entropy T*S EENTRO = -0.05534335
eigenvalues EBANDS = -528.31640126
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.02652767 eV
energy without entropy = -90.97118432 energy(sigma->0) = -91.00807989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) :-0.4256640E+02 (-0.4268005E+02)
number of electron 45.0000051 magnetization
augmentation part 1.7170362 magnetization
Broyden mixing:
rms(total) = 0.14700E+01 rms(broyden)= 0.14693E+01
rms(prec ) = 0.15285E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1371
8.7748 5.8604 4.0636 2.2730 2.2730 2.4371 2.1678 1.5371 1.5371 1.3382
1.3382 1.3937 1.3937 0.9658 0.9658 0.9859 0.9859 1.0703 1.0703 0.8794
0.8794 0.9170 0.8218 0.8218 0.6520 0.6520 0.2634 0.2634 0.4612 0.3510
0.3510 0.1135 0.0644 0.0315 0.0332 0.0161 0.0090 0.0074 0.0063 0.0023
0.0023 0.0005 0.0004 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2556.94865285
-Hartree energ DENC = -3981.69842479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.37064285
PAW double counting = 3505.16871255 -3494.81969187
entropy T*S EENTRO = -0.03100269
eigenvalues EBANDS = -577.54057839
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -133.59292279 eV
energy without entropy = -133.56192009 energy(sigma->0) = -133.58258856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.5328539E+05 (-0.5328359E+05)
number of electron 45.0000038 magnetization
augmentation part 0.1976108 magnetization
Broyden mixing:
rms(total) = 0.19642E+03 rms(broyden)= 0.19642E+03
rms(prec ) = 0.19644E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1061
8.8386 5.6880 3.8100 2.2960 2.2960 2.3715 1.7926 1.7926 1.9065 0.9334
0.9334 1.1499 1.1499 0.7933 0.7933 1.0617 1.0617 0.9302 0.8722 0.8722
0.6293 0.6293 0.5787 0.3066 0.2343 0.2343 0.1136 0.0675 0.0325 0.0259
0.0162 0.0065 0.0083 0.0075 0.0042 0.0042 0.0004 0.0001 0.0005 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2556.94865285
-Hartree energ DENC = -3980.54564032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.33756785
PAW double counting = 3507.88620729 -3497.54221630
entropy T*S EENTRO = -0.03899910
eigenvalues EBANDS = -53864.03606818
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -53418.98172920 eV
energy without entropy = -53418.94273010 energy(sigma->0) = -53418.96872950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.1135085E+05 (-0.6237322E+05)
number of electron 44.9999961 magnetization
augmentation part -2.5419671 magnetization
Broyden mixing:
rms(total) = 0.34376E+03 rms(broyden)= 0.34376E+03
rms(prec ) = 0.34377E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0786
8.8435 5.6881 3.8387 2.2887 2.2887 2.3474 1.7929 1.7929 1.9204 0.9330
0.9330 1.1408 1.1408 1.0789 1.0789 0.7887 0.7887 0.9441 0.8542 0.8542
0.6094 0.6094 0.5951 0.3111 0.2381 0.2381 0.1132 0.0693 0.0321 0.0260
0.0162 0.0085 0.0073 0.0065 0.0021 0.0019 0.0019 0.0004 0.0004 0.0003
0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2556.94865285
-Hartree energ DENC = -3987.18327801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.99561438
PAW double counting = 3495.59179048 -3485.22834416
entropy T*S EENTRO = -0.05641894
eigenvalues EBANDS = -65208.90433281
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64769.82754950 eV
energy without entropy = -64769.77113056 energy(sigma->0) = -64769.80874319
--------------------------------------------------------------------------------------------------------
----------------------------------------- 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 = 9 2 16 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
-----------------------------------------------------------------------------