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 01:36:29
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 0.429 0.532- 10 1.36 5 1.36 6 1.37 2 1.50
2 0.443 0.524 0.388- 4 1.35 3 1.50 1 1.50
3 0.584 0.517 0.325- 8 1.35 7 1.36 9 1.37 2 1.50
4 0.354 0.573 0.271- 2 1.35
5 0.263 0.490 0.571- 1 1.36
6 0.370 0.262 0.496- 1 1.37
7 0.620 0.667 0.258- 3 1.36
8 0.671 0.480 0.449- 3 1.35
9 0.599 0.400 0.202- 3 1.37
10 0.464 0.439 0.669- 1 1.36
11 0.479 0.843 0.568- 12 0.77
12 0.417 0.893 0.589- 11 0.77
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)
0.385232590 0.428919630 0.531813280
0.443020560 0.523942530 0.387515720
0.584124650 0.517421700 0.324988600
0.353604070 0.572944600 0.271304130
0.262526580 0.490004910 0.571278150
0.369688710 0.262185570 0.495670340
0.619922650 0.667328840 0.257795150
0.670804940 0.479789590 0.449431270
0.599251060 0.399947660 0.201905390
0.464341960 0.439340130 0.669053020
0.479353210 0.842773050 0.567929070
0.416519150 0.893476170 0.589157550
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)
0.38523259 0.42891963 0.53181328
0.44302056 0.52394253 0.38751572
0.58412465 0.51742170 0.32498860
0.35360407 0.57294460 0.27130413
0.26252658 0.49000491 0.57127815
0.36968871 0.26218557 0.49567034
0.61992265 0.66732884 0.25779515
0.67080494 0.47978959 0.44943127
0.59925106 0.39994766 0.20190539
0.46434196 0.43934013 0.66905302
0.47935321 0.84277305 0.56792907
0.41651915 0.89347617 0.58915755
position of ions in cartesian coordinates (Angst):
3.85232590 3.43135704 4.25450624
4.43020560 4.19154024 3.10012576
5.84124650 4.13937360 2.59990880
3.53604070 4.58355680 2.17043304
2.62526580 3.92003928 4.57022520
3.69688710 2.09748456 3.96536272
6.19922650 5.33863072 2.06236120
6.70804940 3.83831672 3.59545016
5.99251060 3.19958128 1.61524312
4.64341960 3.51472104 5.35242416
4.79353210 6.74218440 4.54343256
4.16519150 7.14780936 4.71326040
--------------------------------------------------------------------------------------------------------
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 91224. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1271. 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 1348
Maximum index for augmentation-charges 400 (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) : 0.5876341E+03 (-0.2274244E+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 = 1483.63440311
-Hartree energ DENC = -5844.93126672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 306.41999082
PAW double counting = 4102.18079837 -4139.55860478
entropy T*S EENTRO = 0.00023589
eigenvalues EBANDS = -426.43139281
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 587.63413333 eV
energy without entropy = 587.63389744 energy(sigma->0) = 587.63405470
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2124
total energy-change (2. order) :-0.5524186E+03 (-0.5295748E+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 = 1483.63440311
-Hartree energ DENC = -5844.93126672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 306.41999082
PAW double counting = 4102.18079837 -4139.55860478
entropy T*S EENTRO = 0.00723602
eigenvalues EBANDS = -978.85695131
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 35.21557496 eV
energy without entropy = 35.20833894 energy(sigma->0) = 35.21316295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) :-0.8751293E+02 (-0.8713981E+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 = 1483.63440311
-Hartree energ DENC = -5844.93126672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 306.41999082
PAW double counting = 4102.18079837 -4139.55860478
entropy T*S EENTRO = 0.00712245
eigenvalues EBANDS = -1066.36976489
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -52.29735219 eV
energy without entropy = -52.30447464 energy(sigma->0) = -52.29972634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.1421728E+01 (-0.1414215E+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 = 1483.63440311
-Hartree energ DENC = -5844.93126672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 306.41999082
PAW double counting = 4102.18079837 -4139.55860478
entropy T*S EENTRO = 0.00583062
eigenvalues EBANDS = -1067.79020144
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -53.71908057 eV
energy without entropy = -53.72491120 energy(sigma->0) = -53.72102411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1876
total energy-change (2. order) :-0.3672359E-01 (-0.3668820E-01)
number of electron 63.0000141 magnetization 7.0184395
augmentation part 9.6694099 magnetization 6.1591401
Broyden mixing:
rms(total) = 0.25845E+01 rms(broyden)= 0.25811E+01
rms(prec ) = 0.28040E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1483.63440311
-Hartree energ DENC = -5844.93126672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 306.41999082
PAW double counting = 4102.18079837 -4139.55860478
entropy T*S EENTRO = 0.00582578
eigenvalues EBANDS = -1067.82692020
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -53.75580416 eV
energy without entropy = -53.76162995 energy(sigma->0) = -53.75774609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1996
total energy-change (2. order) :-0.3186836E+04 (-0.3195448E+04)
number of electron 63.0000151 magnetization 6.5967244
augmentation part 8.5544121 magnetization 6.1323221
Broyden mixing:
rms(total) = 0.69668E+01 rms(broyden)= 0.68362E+01
rms(prec ) = 0.79087E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1759
0.1759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1483.63440311
-Hartree energ DENC = -5920.73205595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 329.96669668
PAW double counting = 4710.44347947 -4749.43309077
entropy T*S EENTRO = -0.02501351
eigenvalues EBANDS = -4200.76620788
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3240.59181941 eV
energy without entropy = -3240.56680590 energy(sigma->0) = -3240.58348157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1804
total energy-change (2. order) :-0.1397901E+05 (-0.1766237E+05)
number of electron 63.0000167 magnetization 6.2797450
augmentation part 8.4248471 magnetization 7.8129654
Broyden mixing:
rms(total) = 0.77746E+01 rms(broyden)= 0.74687E+01
rms(prec ) = 0.84947E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1458
0.2073 0.0843
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1483.63440311
-Hartree energ DENC = -5902.57284239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 330.81579029
PAW double counting = 4735.40668193 -4773.87630049
entropy T*S EENTRO = 0.00802579
eigenvalues EBANDS = -18199.34145525
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -17219.60572755 eV
energy without entropy = -17219.61375335 energy(sigma->0) = -17219.60840282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1604
total energy-change (2. order) : 0.1719628E+05 (-0.6218666E+03)
number of electron 63.0000130 magnetization 4.2436747
augmentation part 9.3157836 magnetization 3.1485631
Broyden mixing:
rms(total) = 0.18560E+01 rms(broyden)= 0.11185E+01
rms(prec ) = 0.11918E+01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3481
0.8105 0.1168 0.1168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1483.63440311
-Hartree energ DENC = -5894.53232369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.55795258
PAW double counting = 4772.58745220 -4810.41563429
entropy T*S EENTRO = 0.00595560
eigenvalues EBANDS = -1012.48135198
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -23.32357702 eV
energy without entropy = -23.32953262 energy(sigma->0) = -23.32556222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) :-0.2584521E+02 (-0.2205359E+01)
number of electron 63.0000126 magnetization 2.5256538
augmentation part 9.1772768 magnetization 1.5314496
Broyden mixing:
rms(total) = 0.58416E+00 rms(broyden)= 0.50242E+00
rms(prec ) = 0.54901E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4999
0.8787 0.8787 0.1211 0.1211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1483.63440311
-Hartree energ DENC = -5909.35422758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 317.70245665
PAW double counting = 5280.74582050 -5319.81417571
entropy T*S EENTRO = 0.00582974
eigenvalues EBANDS = -1008.40886809
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -49.16879193 eV
energy without entropy = -49.17462167 energy(sigma->0) = -49.17073518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1644
total energy-change (2. order) :-0.8667190E+01 (-0.4828287E+00)
number of electron 63.0000126 magnetization 1.5696363
augmentation part 9.1077435 magnetization 0.6430782
Broyden mixing:
rms(total) = 0.27247E+00 rms(broyden)= 0.26589E+00
rms(prec ) = 0.28866E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6744
0.1209 0.1209 1.3775 1.0638 0.6891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1483.63440311
-Hartree energ DENC = -5917.35876508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 312.05493196
PAW double counting = 5425.64583466 -5464.11914585
entropy T*S EENTRO = 0.00582449
eigenvalues EBANDS = -1004.01903468
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.83598194 eV
energy without entropy = -57.84180643 energy(sigma->0) = -57.83792344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.1705133E+01 (-0.7395381E-01)
number of electron 63.0000126 magnetization 1.1100180
augmentation part 9.1197865 magnetization 0.2213403
Broyden mixing:
rms(total) = 0.11807E+00 rms(broyden)= 0.11745E+00
rms(prec ) = 0.13123E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7997
1.9595 0.1209 0.1209 1.0724 0.8556 0.6689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1483.63440311
-Hartree energ DENC = -5914.51023106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.27009557
PAW double counting = 5519.71531625 -5557.50315108
entropy T*S EENTRO = 0.00582436
eigenvalues EBANDS = -1007.47334111
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.54111451 eV
energy without entropy = -59.54693887 energy(sigma->0) = -59.54305597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) :-0.9258833E+00 (-0.1928166E-01)
number of electron 63.0000126 magnetization 0.9940570
augmentation part 9.1267951 magnetization 0.1186525
Broyden mixing:
rms(total) = 0.71713E-01 rms(broyden)= 0.71651E-01
rms(prec ) = 0.84827E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8522
2.2026 0.1209 0.1209 1.0715 1.0715 0.7557 0.6225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1483.63440311
-Hartree energ DENC = -5911.44648245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.78797500
PAW double counting = 5590.88086688 -5628.43824744
entropy T*S EENTRO = 0.00582357
eigenvalues EBANDS = -1011.21130595
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.46699784 eV
energy without entropy = -60.47282141 energy(sigma->0) = -60.46893903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1660
total energy-change (2. order) :-0.3360106E+00 (-0.4640840E-02)
number of electron 63.0000126 magnetization 0.9882593
augmentation part 9.1210664 magnetization 0.1155969
Broyden mixing:
rms(total) = 0.74876E-01 rms(broyden)= 0.74868E-01
rms(prec ) = 0.86296E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9005
2.3435 0.1209 0.1209 1.1762 1.1762 0.8975 0.7308 0.6380
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1483.63440311
-Hartree energ DENC = -5910.59952600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.75373837
PAW double counting = 5613.09456539 -5650.67709848
entropy T*S EENTRO = 0.00582373
eigenvalues EBANDS = -1012.33488397
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.80300840 eV
energy without entropy = -60.80883213 energy(sigma->0) = -60.80494965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.1404980E+04 (-0.1304580E+04)
number of electron 63.0000213 magnetization 0.9882761
augmentation part 7.4205063 magnetization 0.8446310
Broyden mixing:
rms(total) = 0.88107E+01 rms(broyden)= 0.85742E+01
rms(prec ) = 0.11108E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7998
2.3425 0.1209 0.1209 1.1727 1.1727 0.8996 0.7298 0.6387 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1483.63440311
-Hartree energ DENC = -5909.66559947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.71804095
PAW double counting = 5644.79209319 -5680.01119718
entropy T*S EENTRO = -0.03978542
eigenvalues EBANDS = -2420.53076065
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1465.78283601 eV
energy without entropy = -1465.74305059 energy(sigma->0) = -1465.76957421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.1489418E+05 (-0.4212813E+04)
number of electron 63.0000217 magnetization 0.9885987
augmentation part 6.9967063 magnetization 0.8342390
Broyden mixing:
rms(total) = 0.10508E+02 rms(broyden)= 0.10449E+02
rms(prec ) = 0.12485E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7204
2.3415 0.1209 0.1209 1.1745 1.1745 0.9025 0.7296 0.6390 0.0003 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1483.63440311
-Hartree energ DENC = -5910.93756731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 315.05517214
PAW double counting = 5684.61046146 -5711.79143074
entropy T*S EENTRO = -0.03910362
eigenvalues EBANDS = -17326.81337575
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -16359.96147126 eV
energy without entropy = -16359.92236765 energy(sigma->0) = -16359.94843673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1488
total energy-change (2. order) : 0.1630877E+05 (-0.1298315E+04)
number of electron 63.0000126 magnetization 1.0411100
augmentation part 9.1259754 magnetization 0.1724257
Broyden mixing:
rms(total) = 0.23544E+01 rms(broyden)= 0.13114E+00
rms(prec ) = 0.15420E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6604
2.3333 1.1841 1.1841 0.9028 0.7262 0.6330 0.1209 0.1209 0.0590 0.0002
0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1483.63440311
-Hartree energ DENC = -5912.10132502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 318.51218860
PAW double counting = 5618.66350619 -5656.22560940
entropy T*S EENTRO = 0.00589022
eigenvalues EBANDS = -1010.00425469
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -51.19523155 eV
energy without entropy = -51.20112178 energy(sigma->0) = -51.19719496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1604
total energy-change (2. order) :-0.7567579E+01 (-0.9957688E+00)
number of electron 63.0000126 magnetization 1.0267018
augmentation part 9.1172965 magnetization 0.1539681
Broyden mixing:
rms(total) = 0.48017E+00 rms(broyden)= 0.10482E+00
rms(prec ) = 0.10979E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6600
2.3186 1.2022 1.2022 0.9237 0.7319 0.6412 0.1209 0.1209 0.3294 0.3294
0.0002 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1483.63440311
-Hartree energ DENC = -5909.87578209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.57621464
PAW double counting = 5614.32499961 -5651.84676161
entropy T*S EENTRO = 0.00583466
eigenvalues EBANDS = -1011.90168790
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.76281014 eV
energy without entropy = -58.76864480 energy(sigma->0) = -58.76475502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1724
total energy-change (2. order) :-0.1872068E+01 (-0.1117068E+00)
number of electron 63.0000126 magnetization 1.0153056
augmentation part 9.1211498 magnetization 0.1427910
Broyden mixing:
rms(total) = 0.11646E+00 rms(broyden)= 0.69534E-01
rms(prec ) = 0.75275E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6901
2.3187 1.3217 0.1209 0.1209 0.9572 0.8585 0.8585 0.5840 0.5840 0.6236
0.6236 0.0002 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1483.63440311
-Hartree energ DENC = -5908.55034727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.72351474
PAW double counting = 5611.85795132 -5649.45329745
entropy T*S EENTRO = 0.00582473
eigenvalues EBANDS = -1014.17289646
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.63487784 eV
energy without entropy = -60.64070257 energy(sigma->0) = -60.63681942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1756
total energy-change (2. order) : 0.9028089E-01 (-0.5881522E-02)
number of electron 63.0000126 magnetization 1.0105128
augmentation part 9.1219386 magnetization 0.1383076
Broyden mixing:
rms(total) = 0.62497E-01 rms(broyden)= 0.59568E-01
rms(prec ) = 0.67638E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6802
2.3354 1.1899 0.9952 0.9952 0.9454 0.1209 0.1209 0.5387 0.5387 0.6047
0.6047 0.5323 0.0002 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1483.63440311
-Hartree energ DENC = -5908.48773847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.65099397
PAW double counting = 5613.80260201 -5651.29531558
entropy T*S EENTRO = 0.00582310
eigenvalues EBANDS = -1014.17533455
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.54459696 eV
energy without entropy = -60.55042006 energy(sigma->0) = -60.54653799
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) : 0.1415777E+00 (-0.1299923E-02)
number of electron 63.0000126 magnetization 1.0108317
augmentation part 9.1211069 magnetization 0.1388274
Broyden mixing:
rms(total) = 0.47953E-01 rms(broyden)= 0.47813E-01
rms(prec ) = 0.54260E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7019
2.3416 1.3303 0.9312 0.9312 0.9389 0.8413 0.8413 0.1209 0.1209 0.5077
0.5077 0.5767 0.5385 0.0001 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1483.63440311
-Hartree energ DENC = -5908.61008481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.65503154
PAW double counting = 5615.24841235 -5652.73231250
entropy T*S EENTRO = 0.00582302
eigenvalues EBANDS = -1013.92426147
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.40301930 eV
energy without entropy = -60.40884233 energy(sigma->0) = -60.40496031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) : 0.5823813E+00 (-0.2173445E-01)
number of electron 63.0000126 magnetization 1.0100095
augmentation part 9.1203364 magnetization 0.1384777
Broyden mixing:
rms(total) = 0.37124E-01 rms(broyden)= 0.37108E-01
rms(prec ) = 0.43098E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7052
2.4121 1.6652 1.0541 1.0541 0.8336 0.8336 0.1209 0.1209 0.8059 0.6564
0.6018 0.5036 0.5036 0.1179 0.0002 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1483.63440311
-Hartree energ DENC = -5908.53857840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.65485378
PAW double counting = 5617.03697091 -5654.51317844
entropy T*S EENTRO = 0.00582292
eigenvalues EBANDS = -1013.42090137
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.82063805 eV
energy without entropy = -59.82646097 energy(sigma->0) = -59.82257902
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.7342738E+00 (-0.3083649E-01)
number of electron 63.0000126 magnetization 1.0100032
augmentation part 9.1204957 magnetization 0.1377728
Broyden mixing:
rms(total) = 0.50466E-01 rms(broyden)= 0.50452E-01
rms(prec ) = 0.57782E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7102
2.4735 1.7689 0.9669 0.9669 1.0449 1.0449 0.7994 0.1209 0.1209 0.6214
0.6214 0.4841 0.4841 0.4384 0.1171 0.0002 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1483.63440311
-Hartree energ DENC = -5908.58264770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.66324570
PAW double counting = 5615.11313837 -5652.59625104
entropy T*S EENTRO = 0.00582285
eigenvalues EBANDS = -1014.11259260
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.55491188 eV
energy without entropy = -60.56073472 energy(sigma->0) = -60.55685282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.1047992E+05 (-0.1006787E+05)
number of electron 63.0000166 magnetization 1.0098503
augmentation part 8.1427813 magnetization 2.6197518
Broyden mixing:
rms(total) = 0.72896E+01 rms(broyden)= 0.70792E+01
rms(prec ) = 0.81117E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6708
2.4736 1.7695 0.9670 0.9670 1.0448 1.0448 0.7987 0.1209 0.1209 0.6216
0.6216 0.4841 0.4841 0.4382 0.1171 0.0001 0.0000 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1483.63440311
-Hartree energ DENC = -5908.49507111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.66387600
PAW double counting = 5618.04663425 -5652.99672015
entropy T*S EENTRO = -0.01010272
eigenvalues EBANDS = -11496.63329353
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -10540.47030472 eV
energy without entropy = -10540.46020199 energy(sigma->0) = -10540.46693714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1512
total energy-change (2. order) : 0.1049448E+05 (-0.5518305E+03)
number of electron 63.0000128 magnetization 1.0307673
augmentation part 9.0752047 magnetization 0.2094027
Broyden mixing:
rms(total) = 0.14305E+01 rms(broyden)= 0.34811E+00
rms(prec ) = 0.43789E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6357
2.4750 1.7659 0.9637 0.9637 1.0439 1.0439 0.8039 0.1209 0.1209 0.6246
0.6246 0.4837 0.4837 0.4354 0.1171 0.0036 0.0029 0.0002 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1483.63440311
-Hartree energ DENC = -5908.44003861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 315.29394381
PAW double counting = 5622.00275146 -5659.46248289
entropy T*S EENTRO = 0.00241906
eigenvalues EBANDS = -1005.34082724
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -45.98986186 eV
energy without entropy = -45.99228092 energy(sigma->0) = -45.99066821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1620
total energy-change (2. order) :-0.1263074E+02 (-0.5075898E+01)
number of electron 63.0000127 magnetization 1.0144227
augmentation part 9.1242749 magnetization 0.1513201
Broyden mixing:
rms(total) = 0.33708E+00 rms(broyden)= 0.19236E+00
rms(prec ) = 0.21059E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6105
2.4774 1.7640 0.9826 0.9826 1.0410 1.0410 0.8037 0.6244 0.6244 0.4889
0.4889 0.4477 0.1209 0.1209 0.1109 0.0538 0.0177 0.0177 0.0001 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1483.63440311
-Hartree energ DENC = -5906.70338337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.12369940
PAW double counting = 5621.56355467 -5659.01689471
entropy T*S EENTRO = 0.00581978
eigenvalues EBANDS = -1014.54776874
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.62060042 eV
energy without entropy = -58.62642020 energy(sigma->0) = -58.62254035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) :-0.2005965E+01 (-0.8571059E+00)
number of electron 63.0000126 magnetization 1.0097157
augmentation part 9.1275746 magnetization 0.1413852
Broyden mixing:
rms(total) = 0.10808E+00 rms(broyden)= 0.89817E-01
rms(prec ) = 0.10030E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6011
2.4804 1.7762 0.9499 0.9499 1.0382 1.0382 0.8148 0.6319 0.6319 0.4900
0.4900 0.4267 0.1209 0.1209 0.2413 0.2413 0.1330 0.0241 0.0241 0.0002
0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1483.63440311
-Hartree energ DENC = -5906.78955444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.58298598
PAW double counting = 5627.00877195 -5664.42020241
entropy T*S EENTRO = 0.00581950
eigenvalues EBANDS = -1015.96875845
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.62656532 eV
energy without entropy = -60.63238482 energy(sigma->0) = -60.62850515
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1432
total energy-change (2. order) : 0.4644679E+01 (-0.8363509E+03)
number of electron 63.0000132 magnetization 1.0106440
augmentation part 9.2287570 magnetization 0.0484683
Broyden mixing:
rms(total) = 0.89938E+00 rms(broyden)= 0.89865E+00
rms(prec ) = 0.11862E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5753
2.4732 1.7810 0.9491 0.9491 1.0313 1.0313 0.8470 0.6295 0.6295 0.4896
0.4896 0.4271 0.1209 0.1209 0.2435 0.2435 0.1335 0.0240 0.0240 0.0180
0.0002 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1483.63440311
-Hartree energ DENC = -5907.02826134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.55881057
PAW double counting = 5629.15288417 -5664.27735300
entropy T*S EENTRO = 0.00580905
eigenvalues EBANDS = -1013.34814838
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -55.98188637 eV
energy without entropy = -55.98769542 energy(sigma->0) = -55.98382272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1572
total energy-change (2. order) :-0.3828464E+01 (-0.3948274E+01)
number of electron 63.0000126 magnetization 1.0132015
augmentation part 9.1255614 magnetization 0.1439677
Broyden mixing:
rms(total) = 0.19453E+00 rms(broyden)= 0.19213E+00
rms(prec ) = 0.22073E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5698
2.4944 1.8089 1.0511 1.0511 0.9269 0.9269 0.8411 0.6443 0.6443 0.4853
0.4853 0.4408 0.1209 0.1209 0.3147 0.3147 0.2372 0.1393 0.0243 0.0243
0.0078 0.0002 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1483.63440311
-Hartree energ DENC = -5907.26533598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.57961358
PAW double counting = 5627.83317885 -5665.33340084
entropy T*S EENTRO = 0.00582211
eigenvalues EBANDS = -1014.58460043
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.81035016 eV
energy without entropy = -59.81617227 energy(sigma->0) = -59.81229086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) :-0.7349370E+00 (-0.4796229E+00)
number of electron 63.0000126 magnetization 1.0156464
augmentation part 9.1263220 magnetization 0.1464774
Broyden mixing:
rms(total) = 0.74365E-01 rms(broyden)= 0.73978E-01
rms(prec ) = 0.85005E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5863
2.4891 1.8144 0.9701 0.9701 1.0445 1.0445 0.5879 0.5879 0.8470 0.6767
0.6323 0.4921 0.4921 0.4481 0.1209 0.1209 0.3132 0.2249 0.1371 0.0243
0.0243 0.0077 0.0002 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1483.63440311
-Hartree energ DENC = -5907.15816692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.54881215
PAW double counting = 5625.23861044 -5662.71148471
entropy T*S EENTRO = 0.00582099
eigenvalues EBANDS = -1015.42325168
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.54528717 eV
energy without entropy = -60.55110816 energy(sigma->0) = -60.54722750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1544
total energy-change (2. order) : 0.5418694E+01 (-0.1371912E+02)
number of electron 63.0000132 magnetization 1.0162647
augmentation part 9.1919212 magnetization 0.0808646
Broyden mixing:
rms(total) = 0.65745E+00 rms(broyden)= 0.65701E+00
rms(prec ) = 0.88376E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5639
2.4872 1.8159 0.9728 0.9728 1.0419 1.0419 0.8495 0.5873 0.5873 0.6652
0.6407 0.4918 0.4918 0.4601 0.1209 0.1209 0.2660 0.2660 0.1371 0.0243
0.0243 0.0228 0.0077 0.0002 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1483.63440311
-Hartree energ DENC = -5907.15664452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.55491803
PAW double counting = 5620.13853218 -5657.69096474
entropy T*S EENTRO = 0.00598289
eigenvalues EBANDS = -1009.93278954
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -55.12659315 eV
energy without entropy = -55.13257604 energy(sigma->0) = -55.12858745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) :-0.9558047E+04 (-0.8832542E+04)
number of electron 63.0000150 magnetization 1.0189765
augmentation part 8.1895096 magnetization 1.0305918
Broyden mixing:
rms(total) = 0.72559E+01 rms(broyden)= 0.71308E+01
rms(prec ) = 0.81276E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5444
2.4840 1.8169 0.9681 0.9681 1.0348 1.0348 0.6063 0.6063 0.8666 0.6581
0.6581 0.4928 0.4928 0.4566 0.3137 0.1209 0.1209 0.2319 0.1371 0.0270
0.0243 0.0243 0.0077 0.0034 0.0002 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1483.63440311
-Hartree energ DENC = -5907.14572517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.56519783
PAW double counting = 5620.37420292 -5657.98058147
entropy T*S EENTRO = 0.00746974
eigenvalues EBANDS = -10567.94824232
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -9613.17330591 eV
energy without entropy = -9613.18077565 energy(sigma->0) = -9613.17579582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1636
total energy-change (2. order) : 0.9572573E+04 (-0.4215690E+03)
number of electron 63.0000128 magnetization 1.1267271
augmentation part 8.8924772 magnetization 0.0596571
Broyden mixing:
rms(total) = 0.12124E+01 rms(broyden)= 0.55952E+00
rms(prec ) = 0.63051E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5243
2.4854 1.8078 0.9680 0.9680 1.0293 1.0293 0.6060 0.6060 0.8886 0.6555
0.6555 0.4933 0.4933 0.4572 0.1209 0.1209 0.3208 0.2256 0.1371 0.0243
0.0243 0.0234 0.0063 0.0077 0.0018 0.0002 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1483.63440311
-Hartree energ DENC = -5907.38262783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 313.57083032
PAW double counting = 5620.13840413 -5657.72088466
entropy T*S EENTRO = -0.01287638
eigenvalues EBANDS = -999.14755506
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -40.60033693 eV
energy without entropy = -40.58746055 energy(sigma->0) = -40.59604480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.1808201E+02 (-0.8591619E+01)
number of electron 63.0000126 magnetization 1.0561556
augmentation part 9.0852881 magnetization 0.2545567
Broyden mixing:
rms(total) = 0.23042E+00 rms(broyden)= 0.73328E-01
rms(prec ) = 0.83187E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5081
2.4856 1.8075 0.9676 0.9676 1.0300 1.0300 0.8876 0.6034 0.6034 0.6555
0.6555 0.4933 0.4933 0.4572 0.3198 0.1209 0.1209 0.2290 0.1371 0.0430
0.0474 0.0243 0.0243 0.0066 0.0066 0.0077 0.0002 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1483.63440311
-Hartree energ DENC = -5902.50695605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.67383397
PAW double counting = 5604.37655251 -5641.99347380
entropy T*S EENTRO = 0.00581945
eigenvalues EBANDS = -1018.19249979
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.68235116 eV
energy without entropy = -58.68817060 energy(sigma->0) = -58.68429097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1612
total energy-change (2. order) :-0.2134173E+01 (-0.1426156E+01)
number of electron 63.0000126 magnetization 1.0630574
augmentation part 9.1483171 magnetization 0.2014759
Broyden mixing:
rms(total) = 0.12462E+00 rms(broyden)= 0.11531E+00
rms(prec ) = 0.13088E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5256
2.4963 1.7831 0.9642 0.9642 1.0377 1.0377 0.6626 0.6626 0.8789 0.5523
0.6611 0.6611 0.4924 0.4924 0.4608 0.3130 0.1209 0.1209 0.2603 0.2603
0.1372 0.1508 0.0243 0.0243 0.0070 0.0070 0.0077 0.0002 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1483.63440311
-Hartree energ DENC = -5902.37392556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.35507098
PAW double counting = 5610.46858445 -5647.98237844
entropy T*S EENTRO = 0.00582144
eigenvalues EBANDS = -1020.24406961
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.81652419 eV
energy without entropy = -60.82234563 energy(sigma->0) = -60.81846467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) :-0.3435451E+01 (-0.5499145E+00)
number of electron 63.0000125 magnetization 1.0628511
augmentation part 9.1486324 magnetization 0.1929504
Broyden mixing:
rms(total) = 0.35070E+00 rms(broyden)= 0.35019E+00
rms(prec ) = 0.39741E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5190
2.4979 1.7798 0.9558 0.9558 1.0397 1.0397 0.7045 0.7045 0.6450 0.8726
0.6614 0.6614 0.4897 0.4897 0.4657 0.1209 0.1209 0.2605 0.2605 0.2544
0.2544 0.1372 0.1280 0.0243 0.0243 0.0070 0.0070 0.0077 0.0002 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1483.63440311
-Hartree energ DENC = -5903.18683087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.37443221
PAW double counting = 5613.94430333 -5651.53162864
entropy T*S EENTRO = 0.00582149
eigenvalues EBANDS = -1022.81244491
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64.25197484 eV
energy without entropy = -64.25779633 energy(sigma->0) = -64.25391534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) : 0.4595753E+01 (-0.1189070E+01)
number of electron 63.0000127 magnetization 1.0601010
augmentation part 9.1401403 magnetization 0.1974162
Broyden mixing:
rms(total) = 0.95335E-01 rms(broyden)= 0.94799E-01
rms(prec ) = 0.10374E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5317
2.4894 1.7949 0.7890 0.7890 1.0448 1.0448 0.9284 0.9284 0.8896 0.6349
0.6349 0.6631 0.6631 0.4783 0.4783 0.4637 0.3827 0.3827 0.2868 0.1209
0.1209 0.1372 0.1444 0.1213 0.0243 0.0243 0.0070 0.0070 0.0077 0.0001
0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1483.63440311
-Hartree energ DENC = -5903.22192973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.37776121
PAW double counting = 5615.07683049 -5652.66147341
entropy T*S EENTRO = 0.00582169
eigenvalues EBANDS = -1018.18760446
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.65622165 eV
energy without entropy = -59.66204334 energy(sigma->0) = -59.65816222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 1692
total energy-change (2. order) :-0.1029757E+01 (-0.6853237E-01)
number of electron 63.0000126 magnetization 1.0555371
augmentation part 9.1384450 magnetization 0.1901478
Broyden mixing:
rms(total) = 0.81648E-01 rms(broyden)= 0.81646E-01
rms(prec ) = 0.93056E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5719
2.4507 1.8245 1.1189 1.1189 1.0342 1.0342 1.1216 0.9748 0.9748 0.7827
0.7827 0.6648 0.6648 0.4828 0.4828 0.4601 0.4601 0.4431 0.4203 0.3028
0.1209 0.1209 0.1372 0.1394 0.1130 0.0243 0.0243 0.0070 0.0070 0.0077
0.0002 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1483.63440311
-Hartree energ DENC = -5903.78239567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.41208566
PAW double counting = 5616.46652903 -5654.08711804
entropy T*S EENTRO = 0.00582176
eigenvalues EBANDS = -1018.65527409
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.68597880 eV
energy without entropy = -60.69180056 energy(sigma->0) = -60.68791938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 1572
total energy-change (2. order) :-0.3580496E+00 (-0.1282317E-01)
number of electron 63.0000126 magnetization 1.0551451
augmentation part 9.1362745 magnetization 0.1892808
Broyden mixing:
rms(total) = 0.88120E-01 rms(broyden)= 0.88115E-01
rms(prec ) = 0.10429E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5556
2.4555 1.8363 1.0801 1.0801 1.0010 1.0010 1.1116 0.9740 0.9740 0.7839
0.7839 0.6652 0.6652 0.4808 0.4808 0.4640 0.4640 0.4812 0.3824 0.3068
0.1209 0.1209 0.1603 0.1372 0.1395 0.1135 0.0243 0.0243 0.0070 0.0070
0.0077 0.0002 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1483.63440311
-Hartree energ DENC = -5904.20868187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.43626658
PAW double counting = 5621.61521695 -5659.05063105
entropy T*S EENTRO = 0.00581856
eigenvalues EBANDS = -1018.79639008
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.04402836 eV
energy without entropy = -61.04984692 energy(sigma->0) = -61.04596788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 1548
total energy-change (2. order) :-0.4034184E+00 (-0.8566513E-02)
number of electron 63.0000126 magnetization 1.0535112
augmentation part 9.1363454 magnetization 0.1876987
Broyden mixing:
rms(total) = 0.10440E+00 rms(broyden)= 0.10439E+00
rms(prec ) = 0.12685E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5863
2.4506 1.9075 1.2107 1.2107 1.3736 1.3736 1.1005 1.1005 0.8779 0.6928
0.6928 0.6611 0.6611 0.5923 0.5923 0.4768 0.4768 0.4621 0.4621 0.4561
0.2954 0.1209 0.1209 0.1372 0.1051 0.1396 0.1138 0.0243 0.0243 0.0070
0.0070 0.0077 0.0002 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1483.63440311
-Hartree energ DENC = -5904.25441075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.43803840
PAW double counting = 5622.53118468 -5659.85151998
entropy T*S EENTRO = 0.00581674
eigenvalues EBANDS = -1019.27092846
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.44744681 eV
energy without entropy = -61.45326355 energy(sigma->0) = -61.44938573
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 1476
total energy-change (2. order) : 0.1412712E+01 (-0.9206762E-01)
number of electron 63.0000126 magnetization 1.0517809
augmentation part 9.1337754 magnetization 0.1865945
Broyden mixing:
rms(total) = 0.91632E-01 rms(broyden)= 0.91602E-01
rms(prec ) = 0.99384E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5940
2.4598 1.8752 1.4869 1.4869 1.2365 1.2365 1.0569 1.0569 0.8418 0.8418
0.8748 0.6668 0.6668 0.5991 0.5991 0.5012 0.4842 0.4842 0.4585 0.4585
0.3110 0.3110 0.1209 0.1209 0.1372 0.0912 0.1396 0.1137 0.0243 0.0243
0.0070 0.0070 0.0077 0.0001 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1483.63440311
-Hartree energ DENC = -5904.39754034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.44991150
PAW double counting = 5621.99888250 -5659.55754891
entropy T*S EENTRO = 0.00582065
eigenvalues EBANDS = -1017.48863255
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.03473460 eV
energy without entropy = -60.04055525 energy(sigma->0) = -60.03667482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 1560
total energy-change (2. order) :-0.8751802E+00 (-0.6680435E-01)
number of electron 63.0000126 magnetization 1.0481667
augmentation part 9.1343200 magnetization 0.1807717
Broyden mixing:
rms(total) = 0.79104E-01 rms(broyden)= 0.79063E-01
rms(prec ) = 0.92433E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6148
2.4224 1.8123 1.8123 1.7678 1.2685 1.2685 1.0709 1.0709 0.9783 0.9783
0.8676 0.6077 0.6077 0.6231 0.6231 0.5289 0.5289 0.5029 0.5029 0.4115
0.4115 0.3714 0.3031 0.1209 0.1209 0.1372 0.0882 0.1396 0.1138 0.0243
0.0243 0.0070 0.0070 0.0077 0.0002 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1483.63440311
-Hartree energ DENC = -5904.61363019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.46550732
PAW double counting = 5621.25728505 -5658.87170344
entropy T*S EENTRO = 0.00582174
eigenvalues EBANDS = -1018.10756781
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.90991478 eV
energy without entropy = -60.91573652 energy(sigma->0) = -60.91185536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) :-0.3506469E-01 (-0.1051809E-02)
number of electron 63.0000126 magnetization 1.0461773
augmentation part 9.1326230 magnetization 0.1778975
Broyden mixing:
rms(total) = 0.76894E-01 rms(broyden)= 0.76890E-01
rms(prec ) = 0.90015E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6311
2.4254 2.0320 2.0320 1.2694 1.2694 1.7676 1.1441 1.1441 0.9526 0.9526
0.8958 0.6211 0.6211 0.6369 0.6369 0.5526 0.5526 0.5310 0.5310 0.4929
0.4054 0.4054 0.3794 0.3077 0.1209 0.1209 0.1372 0.0882 0.1396 0.1138
0.0243 0.0243 0.0070 0.0070 0.0077 0.0002 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1483.63440311
-Hartree energ DENC = -5905.04569395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.48997512
PAW double counting = 5621.31034167 -5658.94734157
entropy T*S EENTRO = 0.00582236
eigenvalues EBANDS = -1017.71245564
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.94497947 eV
energy without entropy = -60.95080183 energy(sigma->0) = -60.94692025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 1420
total energy-change (2. order) : 0.4705331E+01 (-0.4861177E+01)
number of electron 63.0000129 magnetization 1.0462035
augmentation part 9.1359879 magnetization 0.1677933
Broyden mixing:
rms(total) = 0.45088E+00 rms(broyden)= 0.45071E+00
rms(prec ) = 0.57565E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6175
2.4237 2.0386 2.0386 1.7892 1.2691 1.2691 1.1623 1.1623 0.9655 0.9655
0.8717 0.6406 0.6406 0.6138 0.6138 0.5627 0.5627 0.5327 0.5327 0.5026
0.4046 0.4046 0.3808 0.3075 0.1209 0.1209 0.1372 0.0882 0.1396 0.1138
0.0193 0.0243 0.0243 0.0070 0.0070 0.0077 0.0002 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1483.63440311
-Hartree energ DENC = -5905.40370634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.51009291
PAW double counting = 5621.19860765 -5660.76800059
entropy T*S EENTRO = 0.00581946
eigenvalues EBANDS = -1010.73683384
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -56.23964820 eV
energy without entropy = -56.24546766 energy(sigma->0) = -56.24158802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 1468
total energy-change (2. order) :-0.4635831E+01 (-0.2636902E+01)
number of electron 63.0000126 magnetization 1.0407148
augmentation part 9.1310309 magnetization 0.1722876
Broyden mixing:
rms(total) = 0.93186E-01 rms(broyden)= 0.92578E-01
rms(prec ) = 0.10939E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6161
2.4203 2.1479 2.1479 1.7669 1.2708 1.2708 1.1664 1.1664 1.0029 1.0029
0.8466 0.6638 0.6638 0.5705 0.5705 0.6411 0.6411 0.5323 0.5323 0.5003
0.4119 0.4119 0.3976 0.3074 0.1372 0.1209 0.1209 0.0882 0.0920 0.0920
0.1138 0.1396 0.0243 0.0243 0.0070 0.0070 0.0077 0.0001 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1483.63440311
-Hartree energ DENC = -5905.37676196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.50946009
PAW double counting = 5621.45046602 -5659.08522735
entropy T*S EENTRO = 0.00582251
eigenvalues EBANDS = -1017.33361114
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.87547927 eV
energy without entropy = -60.88130177 energy(sigma->0) = -60.87742010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 1508
total energy-change (2. order) : 0.5707653E+01 (-0.1769395E+02)
number of electron 63.0000132 magnetization 1.0394362
augmentation part 9.1986691 magnetization 0.1010544
Broyden mixing:
rms(total) = 0.70263E+00 rms(broyden)= 0.70216E+00
rms(prec ) = 0.94068E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6165
2.4013 2.3365 2.3365 1.7203 1.2721 1.2721 1.1207 1.1207 0.9673 0.9673
0.8981 0.7417 0.7417 0.6694 0.6120 0.5312 0.5312 0.5237 0.5237 0.4372
0.4372 0.3832 0.3832 0.3038 0.2901 0.2901 0.1372 0.1209 0.1209 0.0882
0.1396 0.1138 0.0584 0.0243 0.0243 0.0070 0.0070 0.0077 0.0002 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1483.63440311
-Hartree energ DENC = -5905.99311312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.53875994
PAW double counting = 5621.60876140 -5659.22935918
entropy T*S EENTRO = 0.00595383
eigenvalues EBANDS = -1011.05320158
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -55.16782615 eV
energy without entropy = -55.17377998 energy(sigma->0) = -55.16981076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 1544
total energy-change (2. order) :-0.5549641E+01 (-0.4421636E+01)
number of electron 63.0000126 magnetization 1.0362751
augmentation part 9.1293116 magnetization 0.1675113
Broyden mixing:
rms(total) = 0.10464E+00 rms(broyden)= 0.10234E+00
rms(prec ) = 0.11994E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6127
2.4010 2.3848 2.3848 1.7001 1.2723 1.2723 1.1337 1.1337 0.9674 0.9674
0.8886 0.7225 0.7225 0.6662 0.6168 0.5199 0.5199 0.5269 0.5269 0.4208
0.4208 0.4485 0.4197 0.3974 0.3974 0.3061 0.1372 0.1209 0.1209 0.0882
0.1396 0.1299 0.1138 0.0620 0.0243 0.0243 0.0070 0.0070 0.0077 0.0001
0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1483.63440311
-Hartree energ DENC = -5905.89873937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.54512271
PAW double counting = 5620.61326620 -5658.25360473
entropy T*S EENTRO = 0.00582259
eigenvalues EBANDS = -1016.68370664
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.71746669 eV
energy without entropy = -60.72328927 energy(sigma->0) = -60.71940755
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 1524
total energy-change (2. order) :-0.5622613E+00 (-0.1031745E+00)
number of electron 63.0000126 magnetization 1.0377031
augmentation part 9.1287654 magnetization 0.1680161
Broyden mixing:
rms(total) = 0.76065E-01 rms(broyden)= 0.75904E-01
rms(prec ) = 0.92791E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6448
2.6306 2.6306 2.4234 1.8005 1.2719 1.2719 1.2048 1.2048 1.0825 1.0825
0.9232 0.7304 0.7304 0.6400 0.6400 0.5247 0.5247 0.5734 0.5734 0.5576
0.5576 0.4692 0.4692 0.4366 0.4366 0.3397 0.3157 0.1372 0.1209 0.1209
0.0882 0.1822 0.1396 0.1138 0.0611 0.0243 0.0243 0.0070 0.0070 0.0077
0.0002 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1483.63440311
-Hartree energ DENC = -5906.25328950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.55444351
PAW double counting = 5625.05340698 -5662.52125007
entropy T*S EENTRO = 0.00582009
eigenvalues EBANDS = -1017.07323153
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.27972796 eV
energy without entropy = -61.28554805 energy(sigma->0) = -61.28166799
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 1496
total energy-change (2. order) :-0.6231161E+00 (-0.2274035E-01)
number of electron 63.0000126 magnetization 1.0373136
augmentation part 9.1286014 magnetization 0.1676156
Broyden mixing:
rms(total) = 0.10318E+00 rms(broyden)= 0.10316E+00
rms(prec ) = 0.12885E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6566
2.6857 2.6857 2.4758 1.9025 1.2720 1.2720 1.2621 1.2621 1.0865 1.0865
0.9731 0.8036 0.8036 0.6501 0.6501 0.6495 0.6495 0.5122 0.5122 0.4745
0.4745 0.5041 0.5041 0.4530 0.4530 0.4383 0.3949 0.3105 0.1372 0.1209
0.1209 0.0882 0.1799 0.1396 0.1138 0.0611 0.0243 0.0243 0.0070 0.0070
0.0077 0.0002 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1483.63440311
-Hartree energ DENC = -5906.31610451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.55844973
PAW double counting = 5627.19823858 -5664.47429328
entropy T*S EENTRO = 0.00581697
eigenvalues EBANDS = -1017.82932413
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.90284409 eV
energy without entropy = -61.90866106 energy(sigma->0) = -61.90478308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) : 0.3903328E+00 (-0.9760723E-02)
number of electron 63.0000126 magnetization 1.0370854
augmentation part 9.1281806 magnetization 0.1673034
Broyden mixing:
rms(total) = 0.85303E-01 rms(broyden)= 0.85299E-01
rms(prec ) = 0.10576E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6766
2.9681 2.9681 2.5373 1.9530 1.2723 1.2723 1.3538 1.3538 1.1290 1.1290
1.0194 0.8293 0.8293 0.6682 0.6682 0.6428 0.6428 0.5225 0.5225 0.5628
0.5628 0.4835 0.4835 0.4672 0.4672 0.4166 0.3520 0.3520 0.3081 0.1372
0.1209 0.1209 0.0882 0.1797 0.1396 0.1138 0.0611 0.0243 0.0243 0.0070
0.0070 0.0077 0.0002 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1483.63440311
-Hartree energ DENC = -5906.36163916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.56281885
PAW double counting = 5626.00071714 -5663.38729322
entropy T*S EENTRO = 0.00581888
eigenvalues EBANDS = -1017.28730634
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.51251131 eV
energy without entropy = -61.51833019 energy(sigma->0) = -61.51445093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) : 0.6280777E+01 (-0.2877953E+03)
number of electron 63.0000134 magnetization 1.0311415
augmentation part 9.2265377 magnetization 0.0627104
Broyden mixing:
rms(total) = 0.86385E+00 rms(broyden)= 0.86311E+00
rms(prec ) = 0.11756E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6398
2.4954 2.3095 2.3095 1.6805 1.6805 1.7701 1.5583 1.1309 0.8497 0.8497
0.7486 0.7486 0.3912 0.3912 0.6119 0.6119 0.6235 0.5963 0.5963 0.5082
0.5082 0.4398 0.4472 0.4472 0.2587 0.2587 0.1086 0.1272 0.1272 0.1356
0.1356 0.0520 0.0344 0.0219 0.0112 0.0112 0.0035 0.0035 0.0002 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1483.63440311
-Hartree energ DENC = -5906.39878286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.56596125
PAW double counting = 5624.21728125 -5661.75625443
entropy T*S EENTRO = 0.00582307
eigenvalues EBANDS = -1010.82013467
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -55.23173383 eV
energy without entropy = -55.23755691 energy(sigma->0) = -55.23367486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 1544
total energy-change (2. order) :-0.5219790E+01 (-0.4202722E+01)
number of electron 63.0000126 magnetization 1.0323753
augmentation part 9.1263127 magnetization 0.1607031
Broyden mixing:
rms(total) = 0.14643E+00 rms(broyden)= 0.14348E+00
rms(prec ) = 0.16682E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6429
2.4688 2.3526 2.3526 1.7651 1.7651 1.7956 1.5491 0.8699 0.8699 1.0280
0.8733 0.3735 0.3735 0.7184 0.6285 0.6285 0.6245 0.5931 0.5931 0.4898
0.4898 0.5143 0.4143 0.3911 0.3911 0.3242 0.3242 0.1938 0.1290 0.1290
0.0801 0.1139 0.0507 0.0354 0.0354 0.0111 0.0111 0.0035 0.0035 0.0001
0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1483.63440311
-Hartree energ DENC = -5906.96122615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.62449544
PAW double counting = 5620.70305812 -5658.28696154
entropy T*S EENTRO = 0.00582299
eigenvalues EBANDS = -1015.49108498
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.45152356 eV
energy without entropy = -60.45734656 energy(sigma->0) = -60.45346456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 1480
total energy-change (2. order) : 0.5280490E+01 (-0.1940670E+02)
number of electron 63.0000132 magnetization 1.0300654
augmentation part 9.2047613 magnetization 0.0802018
Broyden mixing:
rms(total) = 0.75273E+00 rms(broyden)= 0.75232E+00
rms(prec ) = 0.10155E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6633
2.5595 2.5595 2.4357 1.8970 1.8970 1.8928 1.5604 0.9183 0.9183 1.0473
0.3690 0.3690 0.6812 0.6812 0.7308 0.7308 0.6488 0.6488 0.5028 0.5028
0.3110 0.3110 0.5645 0.5415 0.4376 0.4376 0.4693 0.4117 0.1363 0.1363
0.2052 0.0778 0.1196 0.0509 0.0353 0.0353 0.0108 0.0108 0.0032 0.0032
0.0002 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1483.63440311
-Hartree energ DENC = -5907.11070447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.61183813
PAW double counting = 5622.44587725 -5659.98136401
entropy T*S EENTRO = 0.00594654
eigenvalues EBANDS = -1010.09699957
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -55.17103358 eV
energy without entropy = -55.17698013 energy(sigma->0) = -55.17301576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 1524
total energy-change (2. order) :-0.5455824E+01 (-0.4465084E+01)
number of electron 63.0000126 magnetization 1.0250698
augmentation part 9.1241618 magnetization 0.1544287
Broyden mixing:
rms(total) = 0.96505E-01 rms(broyden)= 0.93293E-01
rms(prec ) = 0.11022E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6597
2.6035 2.6035 2.4413 1.7427 1.7427 1.9117 1.5790 0.9261 0.9261 1.0575
0.7773 0.7773 0.3310 0.3310 0.7069 0.7069 0.5120 0.5120 0.6198 0.6198
0.6011 0.5509 0.5509 0.3401 0.3401 0.4576 0.4576 0.4037 0.4037 0.1466
0.1466 0.2068 0.0775 0.1010 0.0476 0.0480 0.0283 0.0112 0.0112 0.0032
0.0032 0.0002 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1483.63440311
-Hartree energ DENC = -5907.30234359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.64044027
PAW double counting = 5620.93041454 -5658.50243177
entropy T*S EENTRO = 0.00582302
eigenvalues EBANDS = -1015.35313286
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.62685783 eV
energy without entropy = -60.63268085 energy(sigma->0) = -60.62879884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) : 0.1715200E+01 (-0.5960972E+00)
number of electron 63.0000127 magnetization 1.0249237
augmentation part 9.1207136 magnetization 0.1552503
Broyden mixing:
rms(total) = 0.18065E+00 rms(broyden)= 0.18051E+00
rms(prec ) = 0.20073E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6645
2.6200 2.6200 2.4382 1.6946 1.6946 1.9500 1.5779 0.9241 0.9241 1.0427
0.5425 0.5425 0.8604 0.8604 0.5570 0.5570 0.7637 0.5408 0.5408 0.6238
0.5860 0.5860 0.5729 0.5729 0.4708 0.4708 0.4109 0.4109 0.2548 0.2548
0.1351 0.1351 0.1897 0.0684 0.0951 0.0527 0.0332 0.0332 0.0111 0.0111
0.0036 0.0036 0.0002 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1483.63440311
-Hartree energ DENC = -5907.92935133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.65793213
PAW double counting = 5620.79924806 -5658.36166930
entropy T*S EENTRO = 0.00582333
eigenvalues EBANDS = -1013.03801310
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.91165764 eV
energy without entropy = -58.91748098 energy(sigma->0) = -58.91359876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 1532
total energy-change (2. order) :-0.1916579E+01 (-0.2387846E+00)
number of electron 63.0000126 magnetization 1.0246327
augmentation part 9.1220845 magnetization 0.1529240
Broyden mixing:
rms(total) = 0.57902E-01 rms(broyden)= 0.57818E-01
rms(prec ) = 0.64523E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5814
1.9878 1.9878 1.8057 1.8057 1.4667 1.0227 1.0227 0.8908 0.8908 0.9910
0.5897 0.5897 0.7853 0.6884 0.6884 0.4012 0.4012 0.6191 0.5148 0.5148
0.5443 0.4637 0.4637 0.4085 0.3768 0.3768 0.2121 0.2121 0.1000 0.0736
0.1315 0.1067 0.0450 0.0450 0.0093 0.0091 0.0091 0.0002 0.0002 0.0032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1483.63440311
-Hartree energ DENC = -5908.15425757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.67251709
PAW double counting = 5621.76604190 -5659.31246277
entropy T*S EENTRO = 0.00582302
eigenvalues EBANDS = -1014.76027064
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.82823642 eV
energy without entropy = -60.83405944 energy(sigma->0) = -60.83017743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 1448
total energy-change (2. order) :-0.7203776E+00 (-0.2871586E-01)
number of electron 63.0000126 magnetization 1.0243924
augmentation part 9.1221734 magnetization 0.1526489
Broyden mixing:
rms(total) = 0.79487E-01 rms(broyden)= 0.79470E-01
rms(prec ) = 0.93237E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5954
2.1687 2.1687 1.8374 1.8374 1.0610 1.0610 1.1677 0.8782 0.8782 0.6873
0.6873 0.9295 0.9295 0.4631 0.4631 0.1656 0.6945 0.6945 0.5636 0.5636
0.6050 0.4723 0.4723 0.4990 0.4657 0.4657 0.3651 0.3651 0.2037 0.2037
0.0735 0.1002 0.1002 0.0431 0.0431 0.0107 0.0090 0.0090 0.0031 0.0002
0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1483.63440311
-Hartree energ DENC = -5908.25651143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.67229623
PAW double counting = 5625.59819103 -5662.94926117
entropy T*S EENTRO = 0.00581883
eigenvalues EBANDS = -1015.57352006
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.54861401 eV
energy without entropy = -61.55443284 energy(sigma->0) = -61.55055362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 1420
total energy-change (2. order) : 0.7709782E+00 (-0.3842599E-01)
number of electron 63.0000126 magnetization 1.0244440
augmentation part 9.1220345 magnetization 0.1525533
Broyden mixing:
rms(total) = 0.59550E-01 rms(broyden)= 0.59531E-01
rms(prec ) = 0.66314E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6074
2.2482 2.2482 1.8686 1.8686 1.1541 1.1541 1.3434 0.9642 0.9642 0.9000
0.9000 0.6753 0.6753 0.7237 0.7237 0.3550 0.3550 0.5237 0.5237 0.6265
0.5163 0.5163 0.5312 0.4635 0.4635 0.4455 0.3903 0.3903 0.2206 0.2206
0.0985 0.0729 0.1182 0.1182 0.0869 0.0294 0.0118 0.0002 0.0002 0.0027
0.0084 0.0084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1483.63440311
-Hartree energ DENC = -5908.39880838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.67887327
PAW double counting = 5619.04402413 -5656.59967958
entropy T*S EENTRO = 0.00582360
eigenvalues EBANDS = -1014.46224135
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.77763576 eV
energy without entropy = -60.78345936 energy(sigma->0) = -60.77957696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) : 0.2935054E-01 (-0.5737812E-03)
number of electron 63.0000126 magnetization 1.0239207
augmentation part 9.1219761 magnetization 0.1521273
Broyden mixing:
rms(total) = 0.61100E-01 rms(broyden)= 0.61100E-01
rms(prec ) = 0.67323E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6390
2.4025 2.4025 1.8954 1.8954 1.5420 1.2458 1.2458 1.0844 1.0844 0.9794
0.9794 0.4911 0.4911 0.5986 0.5986 0.7366 0.7366 0.7244 0.6358 0.5187
0.5187 0.5198 0.5198 0.5358 0.4698 0.4698 0.4342 0.3855 0.3855 0.1029
0.2118 0.2118 0.0703 0.1148 0.1148 0.0624 0.0179 0.0245 0.0079 0.0079
0.0003 0.0003 0.0028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1483.63440311
-Hartree energ DENC = -5908.48894802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.68265083
PAW double counting = 5619.18508291 -5656.73959993
entropy T*S EENTRO = 0.00582354
eigenvalues EBANDS = -1014.34766710
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.74828522 eV
energy without entropy = -60.75410876 energy(sigma->0) = -60.75022640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 2012
total energy-change (2. order) :-0.8392441E+05 (-0.8155917E+05)
number of electron 62.9999957 magnetization 1.0352877
augmentation part 7.1271065 magnetization -2.3655388
Broyden mixing:
rms(total) = 0.80372E+01 rms(broyden)= 0.78553E+01
rms(prec ) = 0.91009E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6242
2.3921 2.3921 1.8421 1.8421 1.6048 1.2490 1.2490 0.9788 0.9788 1.0961
1.0961 0.4972 0.4972 0.5914 0.5914 0.7400 0.7400 0.7159 0.6354 0.5208
0.5208 0.5145 0.5145 0.5343 0.4698 0.4698 0.4382 0.3877 0.3877 0.1917
0.1917 0.0991 0.2047 0.0709 0.0872 0.0745 0.0195 0.0193 0.0076 0.0076
0.0034 0.0003 0.0003 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1483.63440311
-Hartree energ DENC = -5908.73858941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.69645959
PAW double counting = 5621.90366820 -5660.74613661
entropy T*S EENTRO = 0.00108536
eigenvalues EBANDS = -84937.22786748
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -83985.15700778 eV
energy without entropy = -83985.15809315 energy(sigma->0) = -83985.15736957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 1644
total energy-change (2. order) : 0.8397523E+05 (-0.5949921E+03)
number of electron 62.9999972 magnetization 1.0623452
augmentation part 8.5574333 magnetization -1.3866251
Broyden mixing:
rms(total) = 0.18390E+01 rms(broyden)= 0.12415E+01
rms(prec ) = 0.14220E+01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5627
2.5012 1.8436 1.8436 1.1860 1.1860 1.1325 1.1325 1.1805 0.6624 0.6624
0.7993 0.7993 0.7009 0.7009 0.6664 0.5673 0.5673 0.5647 0.4896 0.4896
0.4616 0.3905 0.3905 0.2704 0.2704 0.3121 0.1875 0.1875 0.0770 0.0770
0.0789 0.0789 0.0178 0.0095 0.0095 0.0042 0.0042 0.0018 0.0011 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1483.63440311
-Hartree energ DENC = -5908.60048477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 315.25643882
PAW double counting = 5617.02945331 -5654.56552257
entropy T*S EENTRO = 0.00034034
eigenvalues EBANDS = -968.99867624
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -9.92407856 eV
energy without entropy = -9.92441890 energy(sigma->0) = -9.92419200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 61) ---------------------------------------
eigenvalue-minimisations : 1708
total energy-change (2. order) :-0.4587671E+02 (-0.2769040E+02)
number of electron 63.0000127 magnetization 1.0023202
augmentation part 9.0131663 magnetization 0.2539181
Broyden mixing:
rms(total) = 0.39338E+00 rms(broyden)= 0.28095E+00
rms(prec ) = 0.30526E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5496
2.4864 1.8403 1.8403 1.1808 1.1808 1.1418 1.1418 1.1819 0.7984 0.7984
0.6616 0.6616 0.7005 0.7005 0.6641 0.5699 0.5699 0.5602 0.4878 0.4878
0.4614 0.3922 0.3922 0.2650 0.2650 0.3128 0.1858 0.1858 0.0853 0.0853
0.0788 0.0788 0.0192 0.0214 0.0214 0.0110 0.0110 0.0012 0.0020 0.0020
0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1483.63440311
-Hartree energ DENC = -5906.52465434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.11707068
PAW double counting = 5612.95466809 -5650.36428834
entropy T*S EENTRO = 0.00582033
eigenvalues EBANDS = -1011.94378250
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -55.80079352 eV
energy without entropy = -55.80661385 energy(sigma->0) = -55.80273363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 62) ---------------------------------------
eigenvalue-minimisations : 1724
total energy-change (2. order) :-0.4860402E+01 (-0.3652035E+01)
number of electron 63.0000150 magnetization 1.0154054
augmentation part 9.1371011 magnetization 0.1507932
Broyden mixing:
rms(total) = 0.12066E+00 rms(broyden)= 0.10264E+00
rms(prec ) = 0.11015E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5481
2.5095 1.8208 1.8208 1.1819 1.1819 1.1925 1.1384 1.1384 0.8037 0.8037
0.6616 0.6616 0.7022 0.7022 0.2146 0.6572 0.5747 0.5747 0.5658 0.4841
0.4841 0.4614 0.3891 0.3891 0.2897 0.2897 0.3124 0.2289 0.2289 0.1858
0.0867 0.0728 0.0728 0.0429 0.0429 0.0215 0.0112 0.0112 0.0035 0.0026
0.0026 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1483.63440311
-Hartree energ DENC = -5905.21191062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.56191298
PAW double counting = 5611.15072028 -5648.49942753
entropy T*S EENTRO = 0.00582197
eigenvalues EBANDS = -1017.62268497
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.66119533 eV
energy without entropy = -60.66701731 energy(sigma->0) = -60.66313599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 63) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) : 0.5828873E+00 (-0.8775187E-01)
number of electron 63.0000124 magnetization 1.0256562
augmentation part 9.1318801 magnetization 0.1601678
Broyden mixing:
rms(total) = 0.10535E+00 rms(broyden)= 0.10462E+00
rms(prec ) = 0.11369E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5555
2.5737 1.8193 1.8193 1.2002 1.2002 1.1915 1.1185 1.1185 0.3424 0.8122
0.8122 0.6686 0.6686 0.7144 0.7144 0.4724 0.4724 0.1593 0.6524 0.5648
0.5648 0.5720 0.2391 0.2391 0.4992 0.4526 0.4526 0.3929 0.3929 0.3494
0.1849 0.1849 0.0679 0.0679 0.0427 0.0427 0.0199 0.0113 0.0113 0.0018
0.0018 0.0002 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1483.63440311
-Hartree energ DENC = -5905.62517482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.52918668
PAW double counting = 5611.95455289 -5649.28759281
entropy T*S EENTRO = 0.00582249
eigenvalues EBANDS = -1016.60947496
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.07830799 eV
energy without entropy = -60.08413048 energy(sigma->0) = -60.08024882
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 64) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) :-0.4336020E+00 (-0.1281596E-01)
number of electron 63.0000126 magnetization 1.0364213
augmentation part 9.1310577 magnetization 0.1691853
Broyden mixing:
rms(total) = 0.84865E-01 rms(broyden)= 0.84806E-01
rms(prec ) = 0.92882E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5771
2.5612 1.8168 1.8168 1.2366 1.2366 1.1541 1.1541 1.1938 0.5565 0.8184
0.8184 0.8161 0.8161 0.6657 0.6657 0.7129 0.7129 0.6520 0.5760 0.5760
0.5672 0.4762 0.4762 0.4972 0.4482 0.3670 0.3670 0.3808 0.2399 0.2399
0.1099 0.2315 0.1417 0.0797 0.0797 0.0417 0.0417 0.0161 0.0117 0.0117
0.0058 0.0025 0.0025 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1483.63440311
-Hartree energ DENC = -5906.26834165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.55322009
PAW double counting = 5612.00945196 -5649.37929316
entropy T*S EENTRO = 0.00582265
eigenvalues EBANDS = -1016.38714246
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.51191002 eV
energy without entropy = -60.51773267 energy(sigma->0) = -60.51385090
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 65) ---------------------------------------
eigenvalue-minimisations : 1700
total energy-change (2. order) :-0.1807356E+00 (-0.3236867E-02)
number of electron 63.0000126 magnetization 1.0433423
augmentation part 9.1303325 magnetization 0.1751737
Broyden mixing:
rms(total) = 0.75086E-01 rms(broyden)= 0.75077E-01
rms(prec ) = 0.83452E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5531
2.1495 1.4925 1.4925 1.2144 1.2144 1.0698 1.0698 0.9805 0.7831 0.7831
0.8121 0.7255 0.7255 0.3177 0.3177 0.5502 0.5502 0.6103 0.6103 0.5635
0.5635 0.5896 0.5169 0.5169 0.4103 0.3349 0.3349 0.1645 0.1645 0.2237
0.0540 0.0715 0.0715 0.0392 0.0119 0.0119 0.0060 0.0019 0.0011 0.0011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1483.63440311
-Hartree energ DENC = -5906.59213641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.57034488
PAW double counting = 5612.51250265 -5649.92330843
entropy T*S EENTRO = 0.00582303
eigenvalues EBANDS = -1016.22024388
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.69264561 eV
energy without entropy = -60.69846864 energy(sigma->0) = -60.69458662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 66) ---------------------------------------
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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!!! <---- |
| |
-----------------------------------------------------------------------------