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 2025.12.04 01:21:48
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 0.72 0.32
NPAR = 4
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
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 F 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 = 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 = 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 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-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 C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 2 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.385 0.428 0.533- 5 1.35 10 1.35 6 1.36 2 1.51
2 0.441 0.528 0.390- 4 1.33 3 1.51 1 1.51
3 0.583 0.520 0.327- 8 1.35 7 1.36 9 1.37 2 1.51
4 0.353 0.576 0.276- 2 1.33
5 0.263 0.488 0.575- 1 1.35
6 0.370 0.263 0.491- 1 1.36
7 0.619 0.669 0.258- 3 1.36
8 0.671 0.483 0.451- 3 1.35
9 0.597 0.401 0.205- 3 1.37
10 0.464 0.435 0.670- 1 1.35
11 0.473 0.828 0.565- 12 0.73
12 0.429 0.900 0.577- 11 0.73
LATTYP: Found a simple tetragonal cell.
ALAT = 8.0000000000
C/A-ratio = 1.2500000000
Lattice vectors:
A1 = ( 0.0000000000, 8.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 8.0000000000)
A3 = ( 10.0000000000, 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 structural, dynamic, and magnetic symmetry:
=====================================================================
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 overall 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 : 640.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 8.000000000 0.000000000 0.000000000 0.125000000 0.000000000
0.000000000 0.000000000 8.000000000 0.000000000 0.000000000 0.125000000
length of vectors
10.000000000 8.000000000 8.000000000 0.100000000 0.125000000 0.125000000
position of ions in fractional coordinates (direct lattice)
0.384750430 0.427621960 0.533229600
0.441452650 0.527638820 0.389903270
0.583289010 0.519730120 0.326780120
0.353111120 0.576035730 0.275528580
0.262972240 0.488069400 0.574765440
0.369679360 0.263385570 0.491370740
0.618985850 0.668826600 0.258117000
0.670710840 0.482826060 0.450739050
0.596585280 0.400841580 0.205028280
0.464443440 0.435106550 0.669555090
0.473100410 0.827977630 0.565329670
0.429309520 0.900014330 0.577494850
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.050000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.062500000 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.062500000 0.000000000 0.000000000 0.500000000
Length of vectors
0.050000000 0.062500000 0.062500000
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 8 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.500000 0.000000 1.000000
0.500000 0.000000 0.500000 1.000000
0.000000 0.500000 0.500000 1.000000
0.500000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.050000 0.000000 0.000000 1.000000
0.000000 0.062500 0.000000 1.000000
0.000000 0.000000 0.062500 1.000000
0.050000 0.062500 0.000000 1.000000
0.050000 0.000000 0.062500 1.000000
0.000000 0.062500 0.062500 1.000000
0.050000 0.062500 0.062500 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 44
number of dos NEDOS = 301 number of ions NIONS = 12
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 80000
max r-space proj IRMAX = 1427 max aug-charges IRDMAX= 1789
dimension x,y,z NGX = 50 NGY = 40 NGZ = 40
dimension x,y,z NGXF= 100 NGYF= 80 NGZF= 80
support grid NGXF= 100 NGYF= 80 NGZF= 80
ions per type = 3 7 2
NGX,Y,Z is equivalent to a cutoff of 8.31, 8.31, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.62, 16.62 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 16.31 13.05 13.05*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.229E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 12.01 19.00 1.00
Ionic Valenz
ZVAL = 4.00 7.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.77 0.72 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 63.0000 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 = 0.57E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 53.33 359.91
Fermi-wavevector in a.u.,A,eV,Ry = 0.755895 1.428435 7.774067 0.571378
Thomas-Fermi vector in A = 1.853893
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
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 12
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 : 640.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 8.000000000 0.000000000 0.000000000 0.125000000 0.000000000
0.000000000 0.000000000 8.000000000 0.000000000 0.000000000 0.125000000
length of vectors
10.000000000 8.000000000 8.000000000 0.100000000 0.125000000 0.125000000
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.05000000 0.00000000 0.00000000 0.125
0.00000000 0.06250000 0.00000000 0.125
0.00000000 0.00000000 0.06250000 0.125
0.05000000 0.06250000 0.00000000 0.125
0.05000000 0.00000000 0.06250000 0.125
0.00000000 0.06250000 0.06250000 0.125
0.05000000 0.06250000 0.06250000 0.125
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.50000000 0.00000000 0.00000000 0.125
0.00000000 0.50000000 0.00000000 0.125
0.00000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.00000000 0.125
0.50000000 0.00000000 0.50000000 0.125
0.00000000 0.50000000 0.50000000 0.125
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.38475043 0.42762196 0.53322960
0.44145265 0.52763882 0.38990327
0.58328901 0.51973012 0.32678012
0.35311112 0.57603573 0.27552858
0.26297224 0.48806940 0.57476544
0.36967936 0.26338557 0.49137074
0.61898585 0.66882660 0.25811700
0.67071084 0.48282606 0.45073905
0.59658528 0.40084158 0.20502828
0.46444344 0.43510655 0.66955509
0.47310041 0.82797763 0.56532967
0.42930952 0.90001433 0.57749485
position of ions in cartesian coordinates (Angst):
3.84750430 3.42097568 4.26583680
4.41452650 4.22111056 3.11922616
5.83289010 4.15784096 2.61424096
3.53111120 4.60828584 2.20422864
2.62972240 3.90455520 4.59812352
3.69679360 2.10708456 3.93096592
6.18985850 5.35061280 2.06493600
6.70710840 3.86260848 3.60591240
5.96585280 3.20673264 1.64022624
4.64443440 3.48085240 5.35644072
4.73100410 6.62382104 4.52263736
4.29309520 7.20011464 4.61995880
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 11633
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 11592
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 11586
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 11586
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 11620
k-point 6 : 0.5000 0.0000 0.5000 plane waves: 11620
k-point 7 : 0.0000 0.5000 0.5000 plane waves: 11700
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 11608
maximum and minimum number of plane-waves per node : 11700 11586
maximum number of plane-waves: 11700
maximum index in each direction:
IXMAX= 16 IYMAX= 13 IZMAX= 13
IXMIN= -16 IYMIN= -13 IZMIN= -13
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 54 to avoid them
WARNING: aliasing errors must be expected set NGZ to 54 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 91223. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1270. kBytes
fftplans : 5842. kBytes
grid : 20832. kBytes
one-center: 73. kBytes
wavefun : 33206. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 27 NGZ = 27
(NGX =100 NGY = 80 NGZ = 80)
gives a total of 24057 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 63.0000000 magnetization 12.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1346
Maximum index for augmentation-charges 401 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.206
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1672
total energy-change (2. order) : 0.5883838E+03 (-0.2276104E+04)
number of electron 63.0000000 magnetization 12.0000000
augmentation part 63.0000000 magnetization 12.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1506.27741134
-Hartree energ DENC = -5865.13735443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 306.56747702
PAW double counting = 4102.18079837 -4139.55860478
entropy T*S EENTRO = -0.00027552
eigenvalues EBANDS = -428.26557921
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 588.38384224 eV
energy without entropy = 588.38411776 energy(sigma->0) = 588.38393408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2108
total energy-change (2. order) :-0.5527305E+03 (-0.5293994E+03)
number of electron 63.0000000 magnetization 12.0000000
augmentation part 63.0000000 magnetization 12.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1506.27741134
-Hartree energ DENC = -5865.13735443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 306.56747702
PAW double counting = 4102.18079837 -4139.55860478
entropy T*S EENTRO = 0.00371900
eigenvalues EBANDS = -981.00005227
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 35.65336369 eV
energy without entropy = 35.64964470 energy(sigma->0) = 35.65212403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) :-0.8753864E+02 (-0.8713258E+02)
number of electron 63.0000000 magnetization 12.0000000
augmentation part 63.0000000 magnetization 12.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1506.27741134
-Hartree energ DENC = -5865.13735443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 306.56747702
PAW double counting = 4102.18079837 -4139.55860478
entropy T*S EENTRO = 0.00685798
eigenvalues EBANDS = -1068.54183193
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -51.88527699 eV
energy without entropy = -51.89213497 energy(sigma->0) = -51.88756298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.1457204E+01 (-0.1449340E+01)
number of electron 63.0000000 magnetization 12.0000000
augmentation part 63.0000000 magnetization 12.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1506.27741134
-Hartree energ DENC = -5865.13735443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 306.56747702
PAW double counting = 4102.18079837 -4139.55860478
entropy T*S EENTRO = 0.00584656
eigenvalues EBANDS = -1069.99802451
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -53.34248099 eV
energy without entropy = -53.34832754 energy(sigma->0) = -53.34442984
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.3760827E-01 (-0.3757224E-01)
number of electron 63.0000157 magnetization 7.0184401
augmentation part 9.6762231 magnetization 6.1620736
Broyden mixing:
rms(total) = 0.25819E+01 rms(broyden)= 0.25786E+01
rms(prec ) = 0.27961E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1506.27741134
-Hartree energ DENC = -5865.13735443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 306.56747702
PAW double counting = 4102.18079837 -4139.55860478
entropy T*S EENTRO = 0.00584291
eigenvalues EBANDS = -1070.03562913
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -53.38008925 eV
energy without entropy = -53.38593217 energy(sigma->0) = -53.38203689
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) :-0.1532682E+05 (-0.1507352E+05)
number of electron 63.0000086 magnetization 6.7090343
augmentation part 7.5555463 magnetization 9.0112168
Broyden mixing:
rms(total) = 0.11287E+02 rms(broyden)= 0.11146E+02
rms(prec ) = 0.13388E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0955
0.0955
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1506.27741134
-Hartree energ DENC = -5940.17891594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 330.11380648
PAW double counting = 4714.50161693 -4753.53996192
entropy T*S EENTRO = 0.00084676
eigenvalues EBANDS = -16343.69554414
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15380.20077104 eV
energy without entropy = -15380.20161780 energy(sigma->0) = -15380.20105329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1612
total energy-change (2. order) : 0.1537786E+05 (-0.6619688E+03)
number of electron 63.0000168 magnetization 4.9530729
augmentation part 8.9929963 magnetization 3.7676045
Broyden mixing:
rms(total) = 0.19163E+01 rms(broyden)= 0.12647E+01
rms(prec ) = 0.13482E+01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3858
0.6863 0.0852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1506.27741134
-Hartree energ DENC = -5916.52707065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 332.65137184
PAW double counting = 4693.26109047 -4731.26969537
entropy T*S EENTRO = -0.01797215
eigenvalues EBANDS = -993.04085043
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2.34574551 eV
energy without entropy = -2.32777336 energy(sigma->0) = -2.33975479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1628
total energy-change (2. order) :-0.4282854E+02 (-0.1617627E+02)
number of electron 63.0000156 magnetization 3.3551859
augmentation part 9.2849495 magnetization 2.4968288
Broyden mixing:
rms(total) = 0.80922E+00 rms(broyden)= 0.75646E+00
rms(prec ) = 0.86292E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5201
0.9501 0.0869 0.5234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1506.27741134
-Hartree energ DENC = -5912.95744702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 316.69619342
PAW double counting = 5027.02605600 -5065.06089278
entropy T*S EENTRO = -0.00364340
eigenvalues EBANDS = -1023.47192884
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -45.17428184 eV
energy without entropy = -45.17063844 energy(sigma->0) = -45.17306738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1772
total energy-change (2. order) :-0.1059112E+02 (-0.2372059E+01)
number of electron 63.0000152 magnetization 1.9516550
augmentation part 9.2314750 magnetization 1.0347817
Broyden mixing:
rms(total) = 0.46873E+00 rms(broyden)= 0.46415E+00
rms(prec ) = 0.55474E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7172
1.4342 0.0867 0.6739 0.6739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1506.27741134
-Hartree energ DENC = -5926.63538424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 313.11664775
PAW double counting = 5271.96867306 -5310.42828774
entropy T*S EENTRO = 0.00584479
eigenvalues EBANDS = -1016.39027376
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -55.76539936 eV
energy without entropy = -55.77124415 energy(sigma->0) = -55.76734762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.5337266E+01 (-0.6183310E+00)
number of electron 63.0000150 magnetization 1.5564833
augmentation part 9.1101330 magnetization 0.6433201
Broyden mixing:
rms(total) = 0.35593E+00 rms(broyden)= 0.35532E+00
rms(prec ) = 0.40912E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7242
1.5183 0.0867 0.7321 0.6418 0.6418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1506.27741134
-Hartree energ DENC = -5940.23430990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 311.18740246
PAW double counting = 5471.52557221 -5509.58489543
entropy T*S EENTRO = 0.00583541
eigenvalues EBANDS = -1006.59965103
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.10266549 eV
energy without entropy = -61.10850091 energy(sigma->0) = -61.10461063
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.1785029E+04 (-0.1713914E+04)
number of electron 63.0000146 magnetization 1.4549308
augmentation part 8.2941363 magnetization 3.6906863
Broyden mixing:
rms(total) = 0.66852E+01 rms(broyden)= 0.65445E+01
rms(prec ) = 0.75666E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6547
1.6371 0.9319 0.0867 0.6216 0.6216 0.0293
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1506.27741134
-Hartree energ DENC = -5940.67829161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.63341303
PAW double counting = 5548.46303122 -5586.52811305
entropy T*S EENTRO = -0.03681573
eigenvalues EBANDS = -2790.58179683
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1846.13119219 eV
energy without entropy = -1846.09437646 energy(sigma->0) = -1846.11892028
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1572
total energy-change (2. order) : 0.1795433E+04 (-0.5083726E+03)
number of electron 63.0000154 magnetization 1.4123253
augmentation part 9.0915564 magnetization 0.5338751
Broyden mixing:
rms(total) = 0.11292E+01 rms(broyden)= 0.32067E+00
rms(prec ) = 0.37550E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6132
1.5890 1.0534 0.0867 0.5540 0.5540 0.4231 0.0322
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1506.27741134
-Hartree energ DENC = -5942.38379718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 315.05858798
PAW double counting = 5562.91936694 -5602.07262831
entropy T*S EENTRO = 0.00585601
eigenvalues EBANDS = -996.82288307
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -50.69811684 eV
energy without entropy = -50.70397286 energy(sigma->0) = -50.70006885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1644
total energy-change (2. order) :-0.1350184E+02 (-0.1686416E+01)
number of electron 63.0000151 magnetization 1.1693477
augmentation part 9.1170453 magnetization 0.2827423
Broyden mixing:
rms(total) = 0.34936E+00 rms(broyden)= 0.26815E+00
rms(prec ) = 0.32957E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6778
1.9836 0.8701 0.7894 0.7894 0.0867 0.5643 0.3070 0.0317
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1506.27741134
-Hartree energ DENC = -5938.55153066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.63752881
PAW double counting = 5565.26849436 -5603.29320748
entropy T*S EENTRO = 0.00582907
eigenvalues EBANDS = -1010.86445127
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64.19995638 eV
energy without entropy = -64.20578546 energy(sigma->0) = -64.20189941
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1552
total energy-change (2. order) : 0.2461694E+01 (-0.1772181E+00)
number of electron 63.0000151 magnetization 1.0880512
augmentation part 9.1223889 magnetization 0.2053505
Broyden mixing:
rms(total) = 0.21384E+00 rms(broyden)= 0.20889E+00
rms(prec ) = 0.25139E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7034
2.0416 1.0102 1.0102 0.0867 0.6667 0.5913 0.5913 0.3012 0.0317
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1506.27741134
-Hartree energ DENC = -5937.86635487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.14927180
PAW double counting = 5603.57144757 -5641.64216218
entropy T*S EENTRO = 0.00583100
eigenvalues EBANDS = -1008.55367656
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.73826245 eV
energy without entropy = -61.74409345 energy(sigma->0) = -61.74020612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1772
total energy-change (2. order) : 0.1184797E+01 (-0.2022213E+00)
number of electron 63.0000152 magnetization 1.0664761
augmentation part 9.1236928 magnetization 0.1903199
Broyden mixing:
rms(total) = 0.13047E+00 rms(broyden)= 0.13033E+00
rms(prec ) = 0.16257E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7209
2.0387 1.0638 1.0638 0.0867 0.7518 0.7518 0.6170 0.4883 0.3156 0.0317
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1506.27741134
-Hartree energ DENC = -5936.98127255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.02018002
PAW double counting = 5604.75304206 -5642.33562301
entropy T*S EENTRO = 0.00583195
eigenvalues EBANDS = -1008.61300451
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.55346526 eV
energy without entropy = -60.55929721 energy(sigma->0) = -60.55540924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) : 0.8927000E+01 (-0.2073593E+03)
number of electron 63.0000153 magnetization 1.0786050
augmentation part 9.2135376 magnetization 0.0624206
Broyden mixing:
rms(total) = 0.10062E+01 rms(broyden)= 0.10054E+01
rms(prec ) = 0.13949E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6649
1.9038 1.2226 1.2226 0.7291 0.7291 0.0867 0.5191 0.5191 0.3206 0.0317
0.0294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1506.27741134
-Hartree energ DENC = -5936.47726516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.99504989
PAW double counting = 5663.22655722 -5705.30532874
entropy T*S EENTRO = 0.00965302
eigenvalues EBANDS = -995.67251197
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -51.62646496 eV
energy without entropy = -51.63611797 energy(sigma->0) = -51.62968263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.7220400E+01 (-0.7628395E+01)
number of electron 63.0000150 magnetization 1.0743628
augmentation part 9.1215434 magnetization 0.2021129
Broyden mixing:
rms(total) = 0.14437E+00 rms(broyden)= 0.14113E+00
rms(prec ) = 0.15961E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6378
2.0253 1.1986 1.1986 0.7499 0.7499 0.5601 0.5108 0.0867 0.3145 0.1960
0.0317 0.0319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1506.27741134
-Hartree energ DENC = -5936.68949799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.99603929
PAW double counting = 5619.61316487 -5657.09422243
entropy T*S EENTRO = 0.00583303
eigenvalues EBANDS = -1007.27556235
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.84686480 eV
energy without entropy = -58.85269783 energy(sigma->0) = -58.84880915
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.1996253E+04 (-0.1879388E+04)
number of electron 63.0000131 magnetization 1.0749358
augmentation part 8.3824855 magnetization 2.6439734
Broyden mixing:
rms(total) = 0.74075E+01 rms(broyden)= 0.73010E+01
rms(prec ) = 0.82881E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5888
2.0310 1.1993 1.1993 0.7418 0.7418 0.5544 0.5210 0.0867 0.3141 0.2000
0.0317 0.0008 0.0318
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1506.27741134
-Hartree energ DENC = -5936.79334068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.98220863
PAW double counting = 5619.51361331 -5657.06145456
entropy T*S EENTRO = -0.00393579
eigenvalues EBANDS = -3003.33390010
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2055.09942841 eV
energy without entropy = -2055.09549262 energy(sigma->0) = -2055.09811648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1612
total energy-change (2. order) : 0.2003068E+04 (-0.3942258E+03)
number of electron 63.0000151 magnetization 1.0311783
augmentation part 9.1097726 magnetization 0.1745842
Broyden mixing:
rms(total) = 0.10340E+01 rms(broyden)= 0.25441E+00
rms(prec ) = 0.28988E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5530
2.0872 1.2180 1.2180 0.6839 0.6839 0.6194 0.5434 0.3163 0.0867 0.1817
0.0317 0.0057 0.0334 0.0334
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1506.27741134
-Hartree energ DENC = -5937.02262144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 313.76066793
PAW double counting = 5619.35267037 -5656.92064561
entropy T*S EENTRO = 0.00583225
eigenvalues EBANDS = -1003.80435518
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -52.03107090 eV
energy without entropy = -52.03690315 energy(sigma->0) = -52.03301498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1432
total energy-change (2. order) : 0.1275047E+01 (-0.2885301E+03)
number of electron 63.0000153 magnetization 1.0317508
augmentation part 9.2167937 magnetization 0.0733284
Broyden mixing:
rms(total) = 0.91487E+00 rms(broyden)= 0.89358E+00
rms(prec ) = 0.12411E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5372
2.1054 1.2271 1.2271 0.7195 0.7195 0.6168 0.5200 0.3202 0.0867 0.1586
0.1586 0.1298 0.0317 0.0051 0.0317
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1506.27741134
-Hartree energ DENC = -5934.03304717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.18926371
PAW double counting = 5635.44078169 -5674.90056191
entropy T*S EENTRO = 0.00615880
eigenvalues EBANDS = -1000.05599955
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -50.75602365 eV
energy without entropy = -50.76218245 energy(sigma->0) = -50.75807658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) :-0.1029564E+02 (-0.5679194E+01)
number of electron 63.0000149 magnetization 1.0486086
augmentation part 9.1445907 magnetization 0.1730408
Broyden mixing:
rms(total) = 0.43972E+00 rms(broyden)= 0.43430E+00
rms(prec ) = 0.48957E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5289
2.1988 1.2333 1.2333 0.7335 0.7335 0.5904 0.5904 0.2996 0.0867 0.2019
0.2019 0.1540 0.1368 0.0317 0.0051 0.0315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1506.27741134
-Hartree energ DENC = -5934.54294208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.91337855
PAW double counting = 5627.94394011 -5665.58495136
entropy T*S EENTRO = 0.00583202
eigenvalues EBANDS = -1011.38430452
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.05166650 eV
energy without entropy = -61.05749852 energy(sigma->0) = -61.05361050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1628
total energy-change (2. order) :-0.2070628E+00 (-0.2208412E+01)
number of electron 63.0000152 magnetization 1.0537124
augmentation part 9.1371891 magnetization 0.1862141
Broyden mixing:
rms(total) = 0.16248E+00 rms(broyden)= 0.16223E+00
rms(prec ) = 0.19105E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5408
2.3521 1.2316 1.2316 0.7091 0.7091 0.5985 0.5662 0.5662 0.2596 0.2596
0.2694 0.0867 0.1598 0.0317 0.1253 0.0051 0.0315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1506.27741134
-Hartree energ DENC = -5934.63137790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.87950726
PAW double counting = 5636.46632641 -5674.72369436
entropy T*S EENTRO = 0.00583281
eigenvalues EBANDS = -1010.85270429
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.25872929 eV
energy without entropy = -61.26456210 energy(sigma->0) = -61.26067356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) : 0.6498740E+00 (-0.8933297E-01)
number of electron 63.0000152 magnetization 1.0540429
augmentation part 9.1351349 magnetization 0.1865859
Broyden mixing:
rms(total) = 0.13704E+00 rms(broyden)= 0.13698E+00
rms(prec ) = 0.16398E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5478
2.3946 1.3129 1.3129 0.7535 0.6903 0.6903 0.5685 0.5685 0.3590 0.2659
0.2498 0.2498 0.0867 0.1601 0.0317 0.1286 0.0051 0.0315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1506.27741134
-Hartree energ DENC = -5934.64783755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.87810584
PAW double counting = 5621.46394524 -5659.36656965
entropy T*S EENTRO = 0.00583107
eigenvalues EBANDS = -1010.53971100
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.60885527 eV
energy without entropy = -60.61468634 energy(sigma->0) = -60.61079896
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1644
total energy-change (2. order) :-0.1109035E+00 (-0.9937213E-02)
number of electron 63.0000152 magnetization 1.0536032
augmentation part 9.1346489 magnetization 0.1839433
Broyden mixing:
rms(total) = 0.13057E+00 rms(broyden)= 0.13057E+00
rms(prec ) = 0.15862E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5390
2.3943 1.3341 1.3341 0.6973 0.6973 0.6878 0.5592 0.5592 0.3713 0.3713
0.2852 0.0867 0.2531 0.2531 0.1601 0.0317 0.1280 0.0051 0.0315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1506.27741134
-Hartree energ DENC = -5934.73237913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.88529150
PAW double counting = 5621.63821591 -5659.62764565
entropy T*S EENTRO = 0.00583339
eigenvalues EBANDS = -1010.48645554
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.71975873 eV
energy without entropy = -60.72559212 energy(sigma->0) = -60.72170319
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1604
total energy-change (2. order) : 0.4323227E+00 (-0.3059402E-01)
number of electron 63.0000152 magnetization 1.0541779
augmentation part 9.1325447 magnetization 0.1853972
Broyden mixing:
rms(total) = 0.12896E+00 rms(broyden)= 0.12894E+00
rms(prec ) = 0.15371E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5515
2.3819 1.3470 1.3470 0.5667 0.5667 0.7311 0.7311 0.6368 0.6368 0.6174
0.2427 0.2427 0.0867 0.2902 0.2487 0.1601 0.0317 0.1282 0.0051 0.0315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1506.27741134
-Hartree energ DENC = -5934.74317176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.88829308
PAW double counting = 5622.21447314 -5660.07881872
entropy T*S EENTRO = 0.00583125
eigenvalues EBANDS = -1010.17142382
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.28743605 eV
energy without entropy = -60.29326730 energy(sigma->0) = -60.28937980
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.6539870E+00 (-0.3818878E-01)
number of electron 63.0000152 magnetization 1.0517852
augmentation part 9.1334776 magnetization 0.1805914
Broyden mixing:
rms(total) = 0.12505E+00 rms(broyden)= 0.12503E+00
rms(prec ) = 0.15643E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5756
2.3761 1.2187 1.2187 0.9835 0.9835 0.8527 0.6655 0.6655 0.5927 0.5927
0.5044 0.1601 0.2477 0.2477 0.0867 0.2736 0.2208 0.0317 0.1282 0.0051
0.0315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1506.27741134
-Hartree energ DENC = -5934.70789925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.89050661
PAW double counting = 5622.63627497 -5660.52518315
entropy T*S EENTRO = 0.00583216
eigenvalues EBANDS = -1010.83833519
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.94142307 eV
energy without entropy = -60.94725523 energy(sigma->0) = -60.94336712
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1620
total energy-change (2. order) :-0.6001137E-02 (-0.8720048E-03)
number of electron 63.0000152 magnetization 1.0546591
augmentation part 9.1312146 magnetization 0.1826230
Broyden mixing:
rms(total) = 0.11837E+00 rms(broyden)= 0.11837E+00
rms(prec ) = 0.15133E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6223
2.3851 1.3305 1.3305 1.2238 1.2238 1.0853 0.6238 0.6238 0.6705 0.6705
0.5430 0.5430 0.2764 0.2479 0.2479 0.0867 0.1601 0.2206 0.0317 0.1282
0.0051 0.0315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1506.27741134
-Hartree energ DENC = -5934.72403299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.90187365
PAW double counting = 5622.50633199 -5660.28151576
entropy T*S EENTRO = 0.00583174
eigenvalues EBANDS = -1010.95329361
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.94742421 eV
energy without entropy = -60.95325595 energy(sigma->0) = -60.94936812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) : 0.7188990E-01 (-0.2375447E-03)
number of electron 63.0000152 magnetization 1.0573349
augmentation part 9.1294847 magnetization 0.1844841
Broyden mixing:
rms(total) = 0.10854E+00 rms(broyden)= 0.10854E+00
rms(prec ) = 0.14118E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6537
2.4035 1.5686 1.5686 1.3856 1.3856 0.7567 0.7567 0.6965 0.6965 0.6098
0.6098 0.6585 0.5030 0.1601 0.2477 0.2477 0.2755 0.0867 0.2225 0.0317
0.1282 0.0051 0.0315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1506.27741134
-Hartree energ DENC = -5934.60753698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.91248195
PAW double counting = 5623.99492444 -5661.72305305
entropy T*S EENTRO = 0.00583196
eigenvalues EBANDS = -1011.05556341
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.87553431 eV
energy without entropy = -60.88136627 energy(sigma->0) = -60.87747830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1676
total energy-change (2. order) : 0.5685696E-01 (-0.1634410E-02)
number of electron 63.0000152 magnetization 1.0574654
augmentation part 9.1281608 magnetization 0.1835248
Broyden mixing:
rms(total) = 0.10335E+00 rms(broyden)= 0.10335E+00
rms(prec ) = 0.13555E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6288
2.4013 1.5740 1.5740 1.3898 1.3898 0.6076 0.6076 0.7565 0.7565 0.6958
0.6958 0.6596 0.5027 0.1601 0.2477 0.2477 0.2754 0.0867 0.2226 0.0317
0.1282 0.0051 0.0438 0.0315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1506.27741134
-Hartree energ DENC = -5934.53972177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.92528576
PAW double counting = 5623.38065683 -5661.09777951
entropy T*S EENTRO = 0.00583206
eigenvalues EBANDS = -1011.09033149
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.81867735 eV
energy without entropy = -60.82450941 energy(sigma->0) = -60.82062137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) :-0.9865885E-01 (-0.8961640E-03)
number of electron 63.0000152 magnetization 1.0574987
augmentation part 9.1282427 magnetization 0.1836096
Broyden mixing:
rms(total) = 0.10455E+00 rms(broyden)= 0.10455E+00
rms(prec ) = 0.13694E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6690
2.4304 1.8906 1.8906 1.4461 1.4461 0.7938 0.7938 0.8739 0.6319 0.6319
0.6739 0.6739 0.5374 0.5374 0.1601 0.2478 0.2478 0.2757 0.0867 0.2224
0.0317 0.1282 0.0051 0.0315 0.0355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1506.27741134
-Hartree energ DENC = -5934.53849607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.92522822
PAW double counting = 5623.41833693 -5661.13601300
entropy T*S EENTRO = 0.00583206
eigenvalues EBANDS = -1011.18960511
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.91733619 eV
energy without entropy = -60.92316826 energy(sigma->0) = -60.91928022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) : 0.1268181E+00 (-0.1210805E-02)
number of electron 63.0000152 magnetization 1.0588193
augmentation part 9.1271344 magnetization 0.1846797
Broyden mixing:
rms(total) = 0.98520E-01 rms(broyden)= 0.98520E-01
rms(prec ) = 0.12808E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7157
2.5400 1.9855 1.9855 1.6403 1.6403 0.9859 0.9859 1.0365 0.6271 0.6271
0.6334 0.6334 0.6450 0.6450 0.5235 0.1601 0.2478 0.2478 0.2757 0.0867
0.2224 0.0317 0.1282 0.0051 0.0315 0.0369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1506.27741134
-Hartree energ DENC = -5934.49264894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.93747546
PAW double counting = 5625.25534542 -5662.98879181
entropy T*S EENTRO = 0.00583242
eigenvalues EBANDS = -1011.10511142
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.79051807 eV
energy without entropy = -60.79635050 energy(sigma->0) = -60.79246221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) :-0.3251740E-01 (-0.1325320E-03)
number of electron 63.0000152 magnetization 1.0598343
augmentation part 9.1261693 magnetization 0.1848781
Broyden mixing:
rms(total) = 0.96583E-01 rms(broyden)= 0.96583E-01
rms(prec ) = 0.12536E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7599
3.2574 1.8097 1.8097 1.6458 1.6172 1.6172 1.0485 1.0485 0.8853 0.6356
0.6356 0.6670 0.6670 0.6251 0.5373 0.5373 0.1601 0.2478 0.2478 0.2757
0.0867 0.2224 0.0317 0.1282 0.0051 0.0315 0.0369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1506.27741134
-Hartree energ DENC = -5934.39901130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.94907017
PAW double counting = 5623.69508188 -5661.40822911
entropy T*S EENTRO = 0.00583246
eigenvalues EBANDS = -1011.26316034
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.82303547 eV
energy without entropy = -60.82886793 energy(sigma->0) = -60.82497962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1628
total energy-change (2. order) : 0.1000085E+01 (-0.7692919E-01)
number of electron 63.0000152 magnetization 1.0597638
augmentation part 9.1242299 magnetization 0.1864722
Broyden mixing:
rms(total) = 0.11012E+00 rms(broyden)= 0.11008E+00
rms(prec ) = 0.12502E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7326
3.2477 1.8174 1.8174 1.6433 1.6073 1.6073 1.0500 1.0500 0.8870 0.6356
0.6356 0.6669 0.6669 0.6253 0.5372 0.5372 0.1601 0.2478 0.2478 0.2757
0.0867 0.2224 0.1282 0.0317 0.0074 0.0051 0.0315 0.0369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1506.27741134
-Hartree energ DENC = -5934.24476232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.95683015
PAW double counting = 5620.45894544 -5658.16567367
entropy T*S EENTRO = 0.00583222
eigenvalues EBANDS = -1010.43150292
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.82295032 eV
energy without entropy = -59.82878253 energy(sigma->0) = -59.82489439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1572
total energy-change (2. order) : 0.3058200E-02 (-0.5998980E-03)
number of electron 63.0000152 magnetization 1.0595223
augmentation part 9.1244605 magnetization 0.1862829
Broyden mixing:
rms(total) = 0.11111E+00 rms(broyden)= 0.11111E+00
rms(prec ) = 0.12648E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7758
3.9895 1.9115 1.8804 1.8804 1.5911 1.5911 0.9854 0.9854 0.9277 0.6427
0.6427 0.6665 0.6482 0.6482 0.5331 0.5331 0.4832 0.4832 0.1601 0.2478
0.2478 0.2757 0.0867 0.2224 0.0317 0.1282 0.0051 0.0315 0.0369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1506.27741134
-Hartree energ DENC = -5934.32955086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.95612712
PAW double counting = 5620.67119301 -5658.37872095
entropy T*S EENTRO = 0.00583222
eigenvalues EBANDS = -1010.34215344
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.81989212 eV
energy without entropy = -59.82572434 energy(sigma->0) = -59.82183619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 1420
total energy-change (2. order) :-0.5360972E+00 (-0.2116914E-01)
number of electron 63.0000152 magnetization 1.0598505
augmentation part 9.1253892 magnetization 0.1856125
Broyden mixing:
rms(total) = 0.90277E-01 rms(broyden)= 0.90265E-01
rms(prec ) = 0.11090E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8202
4.8100 2.2163 2.2163 1.7927 1.6147 1.6147 0.9902 0.9902 0.7977 0.7977
0.6181 0.6181 0.6765 0.6765 0.6194 0.6194 0.5229 0.4711 0.4711 0.1601
0.2478 0.2478 0.2757 0.0867 0.2224 0.0317 0.1282 0.0051 0.0315 0.0369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1506.27741134
-Hartree energ DENC = -5934.15453161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.95728601
PAW double counting = 5620.32177722 -5658.02290444
entropy T*S EENTRO = 0.00583219
eigenvalues EBANDS = -1011.06082949
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.35598933 eV
energy without entropy = -60.36182152 energy(sigma->0) = -60.35793339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) : 0.1555396E+01 (-0.2105437E+00)
number of electron 63.0000153 magnetization 1.0599182
augmentation part 9.1222219 magnetization 0.1889228
Broyden mixing:
rms(total) = 0.17767E+00 rms(broyden)= 0.17762E+00
rms(prec ) = 0.19175E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8192
5.3701 2.1222 2.1222 1.9656 1.6295 1.6295 0.9472 0.9472 0.8577 0.8577
0.6275 0.6275 0.6753 0.6753 0.6659 0.6062 0.5236 0.4797 0.4797 0.1601
0.2478 0.2478 0.2757 0.0867 0.2224 0.0317 0.1282 0.1111 0.0051 0.0315
0.0369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1506.27741134
-Hartree energ DENC = -5933.98012469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.95727871
PAW double counting = 5619.90070408 -5657.59996594
entropy T*S EENTRO = 0.00583219
eigenvalues EBANDS = -1009.68169822
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.80059310 eV
energy without entropy = -58.80642529 energy(sigma->0) = -58.80253716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 1576
total energy-change (2. order) : 0.4382707E+00 (-0.3043271E-01)
number of electron 63.0000153 magnetization 1.0595693
augmentation part 9.1223299 magnetization 0.1884956
Broyden mixing:
rms(total) = 0.21758E+00 rms(broyden)= 0.21757E+00
rms(prec ) = 0.23542E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8083
5.7023 2.0758 2.0758 2.0303 1.6363 1.6363 0.8645 0.8645 0.9257 0.9257
0.6287 0.6287 0.6762 0.6762 0.6847 0.6014 0.5146 0.4778 0.4778 0.1601
0.2757 0.2478 0.2478 0.0867 0.2224 0.0317 0.1282 0.1447 0.1447 0.0051
0.0315 0.0369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1506.27741134
-Hartree energ DENC = -5933.89096862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.95952644
PAW double counting = 5619.93844697 -5657.63790284
entropy T*S EENTRO = 0.00583213
eigenvalues EBANDS = -1009.33463725
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.36232240 eV
energy without entropy = -58.36815453 energy(sigma->0) = -58.36426644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 1444
total energy-change (2. order) :-0.1381999E+01 (-0.1780737E+00)
number of electron 63.0000152 magnetization 1.0589846
augmentation part 9.1246638 magnetization 0.1858596
Broyden mixing:
rms(total) = 0.10956E+00 rms(broyden)= 0.10951E+00
rms(prec ) = 0.12271E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8077
5.9148 2.1682 2.1682 1.9279 1.6568 1.6568 0.9034 0.9034 0.9326 0.9326
0.6333 0.6333 0.7029 0.6650 0.6650 0.6072 0.4816 0.4468 0.4468 0.2478
0.2478 0.0867 0.2757 0.2959 0.2959 0.2224 0.1601 0.1433 0.0317 0.1282
0.0051 0.0315 0.0369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1506.27741134
-Hartree energ DENC = -5933.93080705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.95910057
PAW double counting = 5620.01038046 -5657.71067585
entropy T*S EENTRO = 0.00583216
eigenvalues EBANDS = -1010.67553222
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.74432116 eV
energy without entropy = -59.75015332 energy(sigma->0) = -59.74626521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 1500
total energy-change (2. order) :-0.6921812E+00 (-0.3428311E-01)
number of electron 63.0000152 magnetization 1.0610651
augmentation part 9.1259381 magnetization 0.1868817
Broyden mixing:
rms(total) = 0.86506E-01 rms(broyden)= 0.86463E-01
rms(prec ) = 0.10744E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8229
5.9732 2.3039 2.3039 1.9578 1.6721 1.6721 0.9855 0.9855 0.9292 0.9292
0.7393 0.6427 0.6427 0.6398 0.6398 0.5999 0.5318 0.4825 0.4825 0.4582
0.4582 0.2443 0.1601 0.2478 0.2478 0.0867 0.2757 0.0317 0.1282 0.2224
0.2313 0.0051 0.0315 0.0369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1506.27741134
-Hartree energ DENC = -5933.81064293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.95538960
PAW double counting = 5620.18861936 -5657.88402956
entropy T*S EENTRO = 0.00583221
eigenvalues EBANDS = -1011.48905187
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.43650240 eV
energy without entropy = -60.44233461 energy(sigma->0) = -60.43844647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 1432
total energy-change (2. order) :-0.3694866E+01 (-0.6334406E+00)
number of electron 63.0000150 magnetization 1.0639873
augmentation part 9.1337970 magnetization 0.1825540
Broyden mixing:
rms(total) = 0.33560E+00 rms(broyden)= 0.33533E+00
rms(prec ) = 0.38959E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7906
5.7355 2.3360 2.3360 1.9001 1.6337 1.6337 0.9309 0.9309 0.9315 0.9315
0.7631 0.6391 0.6391 0.6316 0.6316 0.5875 0.5358 0.4749 0.4749 0.4773
0.4773 0.2540 0.1601 0.2478 0.2478 0.2757 0.0867 0.0317 0.2224 0.1282
0.2152 0.0960 0.0051 0.0369 0.0315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1506.27741134
-Hartree energ DENC = -5933.79708500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.95246611
PAW double counting = 5619.97634161 -5657.71070862
entropy T*S EENTRO = 0.00583236
eigenvalues EBANDS = -1015.15559523
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64.13136799 eV
energy without entropy = -64.13720035 energy(sigma->0) = -64.13331211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) : 0.3113915E+01 (-0.5359389E+00)
number of electron 63.0000152 magnetization 1.0676167
augmentation part 9.1266325 magnetization 0.1933563
Broyden mixing:
rms(total) = 0.10767E+00 rms(broyden)= 0.10736E+00
rms(prec ) = 0.13516E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7733
5.5119 2.2929 2.2929 1.9652 1.5863 1.5863 0.9462 0.9462 0.9618 0.9618
0.7567 0.6329 0.6329 0.6361 0.6361 0.5929 0.2778 0.5343 0.1601 0.4432
0.4432 0.4070 0.4070 0.3428 0.3428 0.2478 0.2478 0.2757 0.0867 0.0317
0.2224 0.1282 0.2287 0.0051 0.0315 0.0369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1506.27741134
-Hartree energ DENC = -5934.05744240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.95686859
PAW double counting = 5620.25036269 -5658.05444124
entropy T*S EENTRO = 0.00583280
eigenvalues EBANDS = -1011.71601430
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.01745308 eV
energy without entropy = -61.02328588 energy(sigma->0) = -61.01939735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 1468
total energy-change (2. order) : 0.2622948E+01 (-0.4066357E+00)
number of electron 63.0000153 magnetization 1.0666462
augmentation part 9.1227838 magnetization 0.1911845
Broyden mixing:
rms(total) = 0.16752E+00 rms(broyden)= 0.16740E+00
rms(prec ) = 0.20420E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7661
5.3147 2.3833 2.3833 1.9564 1.5945 1.5945 1.0158 1.0158 0.9819 0.9819
0.7945 0.6441 0.6441 0.6286 0.6286 0.5230 0.5230 0.5769 0.5411 0.2621
0.2621 0.1601 0.4084 0.4084 0.2478 0.2478 0.2757 0.0867 0.2839 0.2839
0.0317 0.2224 0.1282 0.2380 0.0051 0.0315 0.0369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1506.27741134
-Hartree energ DENC = -5934.22109803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.96281877
PAW double counting = 5621.53821051 -5660.20317757
entropy T*S EENTRO = 0.00587277
eigenvalues EBANDS = -1008.07451255
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.39450532 eV
energy without entropy = -58.40037809 energy(sigma->0) = -58.39646291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 1444
total energy-change (2. order) :-0.1942811E+01 (-0.1957455E+00)
number of electron 63.0000152 magnetization 1.0688228
augmentation part 9.1262490 magnetization 0.1938878
Broyden mixing:
rms(total) = 0.85584E-01 rms(broyden)= 0.85553E-01
rms(prec ) = 0.10323E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7502
5.3089 2.3728 2.3728 1.9567 1.5988 1.5988 1.0183 1.0183 0.9839 0.9839
0.7911 0.6465 0.6465 0.3120 0.3120 0.6302 0.6302 0.5299 0.5299 0.5765
0.5424 0.1601 0.4093 0.4093 0.2478 0.2478 0.2757 0.2935 0.2935 0.0867
0.0317 0.2224 0.1282 0.2369 0.0051 0.0369 0.0330 0.0315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1506.27741134
-Hartree energ DENC = -5934.12106242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.96239788
PAW double counting = 5620.08604618 -5658.08830123
entropy T*S EENTRO = 0.00583822
eigenvalues EBANDS = -1010.77961593
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.33731651 eV
energy without entropy = -60.34315473 energy(sigma->0) = -60.33926258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 1508
total energy-change (2. order) : 0.5897132E+01 (-0.2274844E+02)
number of electron 63.0000152 magnetization 1.0699295
augmentation part 9.1898502 magnetization 0.1330325
Broyden mixing:
rms(total) = 0.69683E+00 rms(broyden)= 0.69637E+00
rms(prec ) = 0.89495E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7373
5.3956 2.3308 2.3308 2.0529 1.6193 1.6193 1.0334 1.0334 0.9667 0.9667
0.8003 0.6477 0.6477 0.6198 0.6198 0.5844 0.5428 0.5141 0.5141 0.2842
0.2842 0.4325 0.4325 0.1601 0.2478 0.2478 0.2637 0.2637 0.2757 0.0867
0.0317 0.1188 0.1188 0.2224 0.1282 0.2438 0.0051 0.0369 0.0315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1506.27741134
-Hartree energ DENC = -5934.21418869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.96800913
PAW double counting = 5618.16712526 -5655.94179686
entropy T*S EENTRO = 0.01772944
eigenvalues EBANDS = -1005.03444307
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -54.44018401 eV
energy without entropy = -54.45791345 energy(sigma->0) = -54.44609382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 1460
total energy-change (2. order) :-0.6357426E+01 (-0.5366565E+01)
number of electron 63.0000151 magnetization 1.0797218
augmentation part 9.1266269 magnetization 0.2054888
Broyden mixing:
rms(total) = 0.14003E+00 rms(broyden)= 0.13848E+00
rms(prec ) = 0.16466E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7237
5.3415 2.3317 2.3317 2.0500 1.6223 1.6223 1.0258 1.0258 0.9567 0.9567
0.8084 0.6508 0.6508 0.3450 0.3450 0.6137 0.6137 0.5876 0.5409 0.5107
0.5107 0.4447 0.4447 0.1601 0.2885 0.2885 0.2478 0.2478 0.2757 0.0317
0.0867 0.1390 0.1390 0.2224 0.2413 0.1282 0.0051 0.0483 0.0369 0.0315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1506.27741134
-Hartree energ DENC = -5934.40995170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.99115483
PAW double counting = 5617.69237580 -5655.55335241
entropy T*S EENTRO = 0.00583310
eigenvalues EBANDS = -1011.12105073
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.79761033 eV
energy without entropy = -60.80344344 energy(sigma->0) = -60.79955470
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) : 0.5065592E+01 (-0.3872603E+01)
number of electron 63.0000155 magnetization 1.0756911
augmentation part 9.1139694 magnetization 0.1992771
Broyden mixing:
rms(total) = 0.46214E+00 rms(broyden)= 0.46195E+00
rms(prec ) = 0.58614E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7243
5.6005 2.2588 2.1221 2.1221 1.5366 1.5366 0.5767 0.9723 0.9723 0.7877
0.7877 0.8535 0.7219 0.7219 0.6277 0.6277 0.5488 0.5488 0.6132 0.6132
0.5516 0.5432 0.3043 0.4269 0.4269 0.1601 0.2478 0.2478 0.2757 0.0317
0.0867 0.2224 0.2449 0.1892 0.1892 0.1282 0.0978 0.0978 0.0051 0.0315
0.0369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1506.27741134
-Hartree energ DENC = -5934.73554848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.99150174
PAW double counting = 5619.47409654 -5660.14915534
entropy T*S EENTRO = 0.00642638
eigenvalues EBANDS = -1002.91671981
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -55.73201818 eV
energy without entropy = -55.73844457 energy(sigma->0) = -55.73416031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 1476
total energy-change (2. order) :-0.5170217E+01 (-0.2329631E+01)
number of electron 63.0000151 magnetization 1.0793003
augmentation part 9.1257030 magnetization 0.2043313
Broyden mixing:
rms(total) = 0.11313E+00 rms(broyden)= 0.11268E+00
rms(prec ) = 0.13643E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7153
5.5624 2.2843 2.1427 2.1427 1.5440 1.5440 0.9484 0.9484 0.6312 0.6312
0.8223 0.8223 0.8730 0.6650 0.6650 0.6330 0.6330 0.6006 0.6006 0.5475
0.5475 0.3001 0.4515 0.4515 0.3958 0.3958 0.1601 0.2478 0.2478 0.2757
0.0317 0.0867 0.2224 0.2430 0.1060 0.1060 0.1661 0.1661 0.1282 0.0315
0.0369 0.0051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1506.27741134
-Hartree energ DENC = -5934.75233743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.98903886
PAW double counting = 5617.38041779 -5655.36398400
entropy T*S EENTRO = 0.00583404
eigenvalues EBANDS = -1010.75858555
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.90223552 eV
energy without entropy = -60.90806956 energy(sigma->0) = -60.90418020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 1452
total energy-change (2. order) : 0.1260252E+01 (-0.1608700E+00)
number of electron 63.0000153 magnetization 1.0771645
augmentation part 9.1241288 magnetization 0.2017444
Broyden mixing:
rms(total) = 0.13031E+00 rms(broyden)= 0.13030E+00
rms(prec ) = 0.15360E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7158
5.4474 2.3028 2.0994 2.0994 1.5714 1.5714 0.9298 0.9298 0.9545 0.9545
0.8695 0.7907 0.7907 0.6490 0.6490 0.6490 0.6490 0.6020 0.6020 0.5530
0.5308 0.4780 0.4780 0.3010 0.4192 0.4192 0.1601 0.2478 0.2478 0.0317
0.2757 0.0867 0.2281 0.2281 0.2224 0.2470 0.1044 0.1044 0.1282 0.0051
0.0315 0.0369 0.1019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1506.27741134
-Hartree energ DENC = -5934.92680375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.98038045
PAW double counting = 5616.79188040 -5655.25206239
entropy T*S EENTRO = 0.00584912
eigenvalues EBANDS = -1008.83860786
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.64198324 eV
energy without entropy = -59.64783236 energy(sigma->0) = -59.64393295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 1516
total energy-change (2. order) : 0.2305771E+00 (-0.6559402E-02)
number of electron 63.0000153 magnetization 1.0755178
augmentation part 9.1231531 magnetization 0.1998552
Broyden mixing:
rms(total) = 0.14397E+00 rms(broyden)= 0.14397E+00
rms(prec ) = 0.17041E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7057
5.4690 2.3038 2.0994 2.0994 1.5798 1.5798 0.9758 0.9758 0.9561 0.9561
0.8692 0.7888 0.7888 0.6478 0.6478 0.6465 0.6465 0.6008 0.6008 0.5545
0.5317 0.4780 0.4780 0.3011 0.4320 0.4320 0.1601 0.2478 0.2478 0.2757
0.2126 0.2126 0.2224 0.2446 0.0317 0.0867 0.1053 0.1053 0.0051 0.0315
0.0369 0.1288 0.1288 0.1282
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1506.27741134
-Hartree energ DENC = -5934.93996736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.99244776
PAW double counting = 5617.02611991 -5655.59106088
entropy T*S EENTRO = 0.00585328
eigenvalues EBANDS = -1008.50217966
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.41140617 eV
energy without entropy = -59.41725945 energy(sigma->0) = -59.41335726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 1556
total energy-change (2. order) : 0.5016900E+00 (-0.1848979E-01)
number of electron 63.0000153 magnetization 1.0758359
augmentation part 9.1214941 magnetization 0.1998589
Broyden mixing:
rms(total) = 0.17590E+00 rms(broyden)= 0.17589E+00
rms(prec ) = 0.21115E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7161
2.7203 2.7203 2.5345 2.5345 2.4479 1.3550 0.8967 0.8967 0.8441 0.8441
0.8051 0.8051 0.6522 0.6522 0.7107 0.7107 0.6394 0.6394 0.6100 0.6100
0.5211 0.3631 0.3631 0.4392 0.1668 0.1668 0.0928 0.2355 0.2355 0.3576
0.2779 0.2196 0.2196 0.0784 0.0784 0.1115 0.0034 0.0151 0.0329 0.0366
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1506.27741134
-Hartree energ DENC = -5934.91423180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.00055453
PAW double counting = 5617.13622346 -5655.90124521
entropy T*S EENTRO = 0.00586426
eigenvalues EBANDS = -1007.83426223
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.90971622 eV
energy without entropy = -58.91558047 energy(sigma->0) = -58.91167097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 1500
total energy-change (2. order) :-0.2608518E+01 (-0.3643346E+00)
number of electron 63.0000151 magnetization 1.0778101
augmentation part 9.1257473 magnetization 0.2015007
Broyden mixing:
rms(total) = 0.13285E+00 rms(broyden)= 0.13272E+00
rms(prec ) = 0.15731E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6996
2.8858 2.8858 2.3641 2.3641 2.1419 1.3871 1.0080 1.0080 0.7824 0.7824
0.8569 0.8569 0.7152 0.7152 0.5741 0.5741 0.5684 0.5684 0.6085 0.6085
0.5143 0.5143 0.3546 0.3546 0.0946 0.1571 0.1571 0.2516 0.2516 0.4087
0.3152 0.3152 0.2194 0.0853 0.0853 0.1547 0.1043 0.0036 0.0144 0.0318
0.0384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1506.27741134
-Hartree energ DENC = -5934.79576231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.01564719
PAW double counting = 5615.80155687 -5653.75571831
entropy T*S EENTRO = 0.00583208
eigenvalues EBANDS = -1011.38717015
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.51823385 eV
energy without entropy = -61.52406593 energy(sigma->0) = -61.52017788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.5922482E+03 (-0.5335429E+03)
number of electron 63.0000142 magnetization 1.0665330
augmentation part 8.2758657 magnetization 3.7485487
Broyden mixing:
rms(total) = 0.77790E+01 rms(broyden)= 0.76524E+01
rms(prec ) = 0.86161E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6844
2.8614 2.8614 2.3566 2.3566 2.2200 1.3962 1.0129 1.0129 0.7776 0.7776
0.8572 0.8572 0.6044 0.6044 0.7211 0.7211 0.5595 0.5595 0.6065 0.6065
0.5114 0.5114 0.3589 0.3589 0.0996 0.1540 0.1540 0.2501 0.2501 0.4038
0.3118 0.3118 0.2221 0.1545 0.0847 0.0847 0.1040 0.0006 0.0035 0.0141
0.0306 0.0388
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1506.27741134
-Hartree energ DENC = -5934.84437305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.01652997
PAW double counting = 5615.40903469 -5653.40206193
entropy T*S EENTRO = -0.02650164
eigenvalues EBANDS = -1603.51645807
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -653.76644926 eV
energy without entropy = -653.73994761 energy(sigma->0) = -653.75761538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 1516
total energy-change (2. order) : 0.6018244E+03 (-0.4679080E+03)
number of electron 63.0000152 magnetization 1.0684881
augmentation part 9.1161647 magnetization 0.2022334
Broyden mixing:
rms(total) = 0.11352E+01 rms(broyden)= 0.20293E+00
rms(prec ) = 0.23639E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6706
2.8699 2.8699 2.3703 2.3703 2.2169 1.4030 1.0213 1.0213 0.7817 0.7817
0.8526 0.8526 0.7198 0.7198 0.6064 0.6064 0.6082 0.6082 0.5548 0.5548
0.5078 0.5078 0.3598 0.3598 0.0992 0.1624 0.1624 0.2495 0.2495 0.4073
0.3140 0.3140 0.2211 0.1545 0.0818 0.0818 0.0993 0.0036 0.0036 0.0177
0.0177 0.0306 0.0393
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1506.27741134
-Hartree energ DENC = -5935.21375636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 314.39866198
PAW double counting = 5612.54458779 -5650.63014301
entropy T*S EENTRO = 0.00584963
eigenvalues EBANDS = -1005.64463477
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -51.94205396 eV
energy without entropy = -51.94790359 energy(sigma->0) = -51.94400384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.8052096E+01 (-0.1067940E+01)
number of electron 63.0000152 magnetization 1.0643190
augmentation part 9.1279987 magnetization 0.1921924
Broyden mixing:
rms(total) = 0.24704E+00 rms(broyden)= 0.10854E+00
rms(prec ) = 0.12272E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6655
2.8623 2.8623 2.3729 2.3729 2.2115 1.3900 1.0545 1.0545 0.7881 0.7881
0.8617 0.8617 0.7240 0.7240 0.6160 0.6160 0.6061 0.6061 0.5601 0.5601
0.5003 0.5003 0.3604 0.3604 0.2234 0.2234 0.1537 0.1537 0.0998 0.2411
0.2411 0.3935 0.3094 0.3094 0.2253 0.1639 0.1175 0.0582 0.0582 0.0383
0.0308 0.0166 0.0037 0.0076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1506.27741134
-Hartree energ DENC = -5934.40347599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.34974088
PAW double counting = 5618.36814408 -5656.21763242
entropy T*S EENTRO = 0.00582948
eigenvalues EBANDS = -1010.69413726
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.99415045 eV
energy without entropy = -59.99997992 energy(sigma->0) = -59.99609361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 1604
total energy-change (2. order) :-0.1771504E+01 (-0.2789532E+00)
number of electron 63.0000152 magnetization 1.0440334
augmentation part 9.1291825 magnetization 0.1673816
Broyden mixing:
rms(total) = 0.16779E+00 rms(broyden)= 0.16050E+00
rms(prec ) = 0.18937E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6309
3.4294 1.8600 1.8600 1.4803 1.4803 1.0490 1.0490 0.4002 0.4002 0.9657
0.9657 0.5777 0.5777 0.6978 0.6978 0.8511 0.2060 0.2060 0.7643 0.6801
0.5563 0.5563 0.5879 0.5879 0.3061 0.3061 0.4317 0.4317 0.3548 0.2718
0.1675 0.1675 0.1231 0.0531 0.0531 0.0396 0.0184 0.0184 0.0062 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1506.27741134
-Hartree energ DENC = -5934.55679001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.02743763
PAW double counting = 5621.18201938 -5659.04773767
entropy T*S EENTRO = 0.00583103
eigenvalues EBANDS = -1011.97379601
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.76565488 eV
energy without entropy = -61.77148591 energy(sigma->0) = -61.76759855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 1556
total energy-change (2. order) : 0.6797301E+01 (-0.8387793E+01)
number of electron 63.0000153 magnetization 1.0476679
augmentation part 9.1215398 magnetization 0.1713723
Broyden mixing:
rms(total) = 0.46563E+00 rms(broyden)= 0.46554E+00
rms(prec ) = 0.53615E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6257
3.6044 1.9330 1.9330 1.2684 1.2684 1.1538 1.1538 0.3750 0.3750 1.0156
0.5957 0.5957 0.9390 0.6765 0.6765 0.8642 0.7635 0.6268 0.6268 0.6869
0.5989 0.5829 0.2288 0.2288 0.4323 0.4323 0.3005 0.3005 0.3450 0.2348
0.1564 0.1564 0.1883 0.1089 0.1089 0.0316 0.0172 0.0172 0.0005 0.0140
0.0360
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1506.27741134
-Hartree energ DENC = -5935.22884086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.00339866
PAW double counting = 5628.29629927 -5666.47096297
entropy T*S EENTRO = 0.00755166
eigenvalues EBANDS = -1004.17318019
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -54.96835366 eV
energy without entropy = -54.97590531 energy(sigma->0) = -54.97087087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 1588
total energy-change (2. order) :-0.6066380E+01 (-0.3000532E+01)
number of electron 63.0000151 magnetization 1.0485771
augmentation part 9.1215647 magnetization 0.1731012
Broyden mixing:
rms(total) = 0.13334E+00 rms(broyden)= 0.13288E+00
rms(prec ) = 0.16228E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6338
3.6046 1.9448 1.9448 1.3867 1.3867 1.0504 1.0504 0.5001 0.5001 1.0183
0.8869 0.8869 0.5858 0.5858 0.7236 0.7236 0.6526 0.6526 0.6973 0.6874
0.5920 0.5920 0.4345 0.4345 0.2015 0.2015 0.4354 0.4242 0.2859 0.2859
0.3450 0.2646 0.1721 0.1721 0.0133 0.0182 0.0182 0.0005 0.0197 0.0347
0.1027 0.1027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1506.27741134
-Hartree energ DENC = -5936.57796487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.01309288
PAW double counting = 5626.23723224 -5664.14520595
entropy T*S EENTRO = 0.00583107
eigenvalues EBANDS = -1009.16509967
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.03473352 eV
energy without entropy = -61.04056459 energy(sigma->0) = -61.03667721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.4186057E+02 (-0.4043148E+03)
number of electron 63.0000151 magnetization 1.0472131
augmentation part 9.2121406 magnetization 0.9873568
Broyden mixing:
rms(total) = 0.10356E+01 rms(broyden)= 0.10349E+01
rms(prec ) = 0.15134E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6128
3.3000 1.9903 1.9903 1.5717 1.5717 0.7089 0.7089 0.8955 0.8955 1.0042
0.8897 0.8897 0.3283 0.3283 0.7225 0.7225 0.6061 0.6061 0.6901 0.6901
0.4754 0.4754 0.5877 0.5877 0.4428 0.4428 0.3494 0.3494 0.3248 0.2831
0.1963 0.1963 0.1253 0.1253 0.1000 0.0194 0.0448 0.0448 0.0138 0.0138
0.0005 0.0119 0.0301
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1506.27741134
-Hartree energ DENC = -5936.62900379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.99985639
PAW double counting = 5631.13311466 -5726.51453626
entropy T*S EENTRO = -0.01978092
eigenvalues EBANDS = -993.46233328
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.89530242 eV
energy without entropy = -102.87552150 energy(sigma->0) = -102.88870878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) : 0.4539075E+02 (-0.1026860E+01)
number of electron 63.0000152 magnetization 1.0488212
augmentation part 9.2056867 magnetization 1.1231862
Broyden mixing:
rms(total) = 0.97679E+00 rms(broyden)= 0.97677E+00
rms(prec ) = 0.14030E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5968
3.2953 1.9927 1.9927 1.5378 1.5378 0.7435 0.7435 1.0047 0.7839 0.7839
0.3338 0.3338 0.8813 0.8813 0.6684 0.6684 0.7267 0.7267 0.4939 0.4939
0.6848 0.6848 0.5913 0.5913 0.3351 0.3351 0.4549 0.4160 0.3247 0.2839
0.1802 0.1802 0.1327 0.1327 0.0984 0.0349 0.0349 0.0313 0.0313 0.0364
0.0211 0.0203 0.0003 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1506.27741134
-Hartree energ DENC = -5936.65237306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.02107438
PAW double counting = 5628.37517605 -5676.96956614
entropy T*S EENTRO = -0.04528447
eigenvalues EBANDS = -994.83095678
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.50454925 eV
energy without entropy = -57.45926478 energy(sigma->0) = -57.48945442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) : 0.2569548E+01 (-0.2991076E+01)
number of electron 63.0000153 magnetization 1.0709477
augmentation part 9.1085736 magnetization 0.1920073
Broyden mixing:
rms(total) = 0.49883E+00 rms(broyden)= 0.49779E+00
rms(prec ) = 0.64322E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5528
2.2145 1.7464 1.7464 1.3291 0.4436 0.8364 0.8364 0.9348 0.9348 0.8327
0.8327 0.6948 0.6948 0.7424 0.7424 0.5136 0.5136 0.6354 0.6145 0.5866
0.5364 0.5364 0.1836 0.1836 0.4104 0.4104 0.3626 0.3042 0.1505 0.1505
0.1780 0.1475 0.0239 0.0305 0.0305 0.0315 0.0056 0.0070 0.0005 0.0019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1506.27741134
-Hartree energ DENC = -5936.69166089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.02555561
PAW double counting = 5626.10414274 -5666.89477403
entropy T*S EENTRO = 0.00644280
eigenvalues EBANDS = -1000.08208816
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -54.93500115 eV
energy without entropy = -54.94144396 energy(sigma->0) = -54.93714876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 61) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) :-0.6199071E+01 (-0.3260785E+01)
number of electron 63.0000151 magnetization 1.0772830
augmentation part 9.1261751 magnetization 0.2028706
Broyden mixing:
rms(total) = 0.14771E+00 rms(broyden)= 0.14701E+00
rms(prec ) = 0.18343E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5640
2.2087 1.9635 1.9635 1.3029 0.8380 0.8380 0.3442 0.9097 0.9097 0.8352
0.8352 0.7271 0.7271 0.5368 0.5368 0.7364 0.6965 0.6965 0.5877 0.5877
0.6226 0.6071 0.3512 0.3512 0.1576 0.1576 0.4073 0.4073 0.3815 0.2685
0.1207 0.1207 0.1549 0.1549 0.0395 0.0192 0.0081 0.0071 0.0030 0.0030
0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1506.27741134
-Hartree energ DENC = -5935.53788494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.94766767
PAW double counting = 5626.33529907 -5664.23928749
entropy T*S EENTRO = 0.00583194
eigenvalues EBANDS = -1010.24307898
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.13407196 eV
energy without entropy = -61.13990390 energy(sigma->0) = -61.13601594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 62) ---------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) :-0.7041603E+04 (-0.6648514E+04)
number of electron 63.0000145 magnetization 1.0777077
augmentation part 7.1263753 magnetization 1.2473223
Broyden mixing:
rms(total) = 0.98798E+01 rms(broyden)= 0.96707E+01
rms(prec ) = 0.12257E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5402
2.0312 1.8717 1.8717 1.3244 0.9164 0.9164 0.7052 0.7052 0.8811 0.8811
0.1644 0.8249 0.5111 0.5111 0.7690 0.7350 0.7010 0.7010 0.3863 0.3863
0.6456 0.6040 0.6040 0.5100 0.5100 0.1945 0.1945 0.3951 0.3502 0.2857
0.1600 0.1140 0.1140 0.0658 0.0658 0.0442 0.0182 0.0085 0.0022 0.0025
0.0025 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1506.27741134
-Hartree energ DENC = -5935.49028161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.95734440
PAW double counting = 5639.52036574 -5661.04018385
entropy T*S EENTRO = -0.00903830
eigenvalues EBANDS = -8068.27266349
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7102.73707632 eV
energy without entropy = -7102.72803803 energy(sigma->0) = -7102.73406356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 63) ---------------------------------------
eigenvalue-minimisations : 1636
total energy-change (2. order) : 0.7054242E+04 (-0.7920602E+03)
number of electron 63.0000150 magnetization 1.1256483
augmentation part 9.0171099 magnetization 0.2121506
Broyden mixing:
rms(total) = 0.16478E+01 rms(broyden)= 0.32411E+00
rms(prec ) = 0.39040E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5168
2.1855 1.5763 1.5763 1.3182 0.9459 0.9459 0.8776 0.8776 0.6495 0.6495
0.1642 0.7918 0.7918 0.7350 0.7109 0.7109 0.5935 0.5935 0.6335 0.6129
0.6129 0.4060 0.4060 0.2167 0.2167 0.3743 0.3743 0.4316 0.3532 0.2862
0.1605 0.1270 0.1270 0.0462 0.0462 0.0411 0.0140 0.0140 0.0183 0.0063
0.0023 0.0004 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1506.27741134
-Hartree energ DENC = -5936.74536059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 315.34776481
PAW double counting = 5621.09613143 -5658.99310170
entropy T*S EENTRO = 0.00596216
eigenvalues EBANDS = -1001.80389643
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -48.49511954 eV
energy without entropy = -48.50108170 energy(sigma->0) = -48.49710693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 64) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.3037882E+02 (-0.1021180E+02)
number of electron 63.0000146 magnetization 1.1658698
augmentation part 9.1700689 magnetization 0.2329812
Broyden mixing:
rms(total) = 0.13342E+01 rms(broyden)= 0.12774E+01
rms(prec ) = 0.13284E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5126
2.2318 1.6717 1.6717 0.9693 0.9693 1.0993 0.6119 0.6119 0.1997 0.8265
0.8265 0.7795 0.7795 0.6596 0.6596 0.4456 0.4456 0.7199 0.6591 0.6591
0.6232 0.6232 0.1710 0.1710 0.3896 0.3896 0.4671 0.4407 0.2294 0.2294
0.3648 0.2861 0.1472 0.1472 0.1902 0.0572 0.0572 0.0405 0.0185 0.0083
0.0006 0.0002 0.0027 0.0027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1506.27741134
-Hartree energ DENC = -5935.65659425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.34648122
PAW double counting = 5673.01947378 -5712.53522751
entropy T*S EENTRO = 0.00109370
eigenvalues EBANDS = -1026.64654490
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -78.87393719 eV
energy without entropy = -78.87503090 energy(sigma->0) = -78.87430176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 65) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) : 0.2057619E+02 (-0.6979447E+01)
number of electron 63.0000150 magnetization 1.1326843
augmentation part 9.1438715 magnetization 0.2521165
Broyden mixing:
rms(total) = 0.23207E+00 rms(broyden)= 0.22255E+00
rms(prec ) = 0.24657E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4788
2.1929 1.3956 1.3956 0.7892 0.7892 0.7861 0.7861 0.8170 0.7755 0.7755
0.4027 0.4027 0.7128 0.6774 0.6774 0.4762 0.4762 0.5828 0.5828 0.5152
0.4799 0.4799 0.3754 0.3754 0.3351 0.1703 0.1703 0.0918 0.2040 0.1604
0.1604 0.0285 0.0336 0.0336 0.0275 0.0109 0.0029 0.0006 0.0006 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1506.27741134
-Hartree energ DENC = -5935.05698190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.93640393
PAW double counting = 5652.17707588 -5689.60097785
entropy T*S EENTRO = 0.00583749
eigenvalues EBANDS = -1008.35648473
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.29774640 eV
energy without entropy = -58.30358389 energy(sigma->0) = -58.29969223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 66) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) :-0.1684903E+01 (-0.1306623E+01)
number of electron 63.0000153 magnetization 1.1282608
augmentation part 9.1413592 magnetization 0.2504262
Broyden mixing:
rms(total) = 0.16437E+00 rms(broyden)= 0.16368E+00
rms(prec ) = 0.19711E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4963
2.2109 1.5175 1.2744 0.8603 0.8603 0.4756 0.4756 0.3139 0.3139 0.7771
0.7771 0.8373 0.7798 0.7798 0.5525 0.5525 0.7208 0.6542 0.6542 0.6348
0.6348 0.3789 0.3789 0.4898 0.4898 0.4940 0.4063 0.3270 0.1906 0.1906
0.0698 0.1168 0.0387 0.0387 0.0523 0.0136 0.0103 0.0009 0.0010 0.0010
0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1506.27741134
-Hartree energ DENC = -5933.83971175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.79714907
PAW double counting = 5632.30397524 -5669.91808056
entropy T*S EENTRO = 0.00583463
eigenvalues EBANDS = -1010.92919673
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.98264933 eV
energy without entropy = -59.98848396 energy(sigma->0) = -59.98459421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 67) ---------------------------------------
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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 = 7 1 8 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
-----------------------------------------------------------------------------