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 01:45:39
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 0.427 0.535- 10 1.36 5 1.36 6 1.38 2 1.50
2 0.441 0.533 0.398- 4 1.35 3 1.50 1 1.50
3 0.581 0.525 0.331- 8 1.35 7 1.36 9 1.37 2 1.50
4 0.350 0.584 0.283- 2 1.35
5 0.263 0.484 0.582- 1 1.36
6 0.369 0.264 0.483- 1 1.38
7 0.617 0.672 0.259- 3 1.36
8 0.670 0.489 0.453- 3 1.35
9 0.591 0.403 0.211- 3 1.37
10 0.465 0.425 0.671- 1 1.36
11 0.465 0.810 0.557- 12 0.75
12 0.451 0.902 0.556- 11 0.75
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)
0.384780440 0.427341780 0.534611680
0.441227790 0.533454030 0.397619020
0.580930420 0.524674370 0.331093210
0.350321710 0.584065670 0.282888430
0.262565650 0.484090980 0.582049240
0.369066050 0.264184480 0.483043040
0.616989540 0.671556070 0.258805700
0.670027840 0.488582330 0.452980830
0.591156740 0.403106230 0.210816740
0.465203990 0.425223610 0.670978250
0.464807670 0.809906310 0.557276180
0.451312320 0.901888510 0.555679340
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)
0.38478044 0.42734178 0.53461168
0.44122779 0.53345403 0.39761902
0.58093042 0.52467437 0.33109321
0.35032171 0.58406567 0.28288843
0.26256565 0.48409098 0.58204924
0.36906605 0.26418448 0.48304304
0.61698954 0.67155607 0.25880570
0.67002784 0.48858233 0.45298083
0.59115674 0.40310623 0.21081674
0.46520399 0.42522361 0.67097825
0.46480767 0.80990631 0.55727618
0.45131232 0.90188851 0.55567934
position of ions in cartesian coordinates (Angst):
3.84780440 3.41873424 4.27689344
4.41227790 4.26763224 3.18095216
5.80930420 4.19739496 2.64874568
3.50321710 4.67252536 2.26310744
2.62565650 3.87272784 4.65639392
3.69066050 2.11347584 3.86434432
6.16989540 5.37244856 2.07044560
6.70027840 3.90865864 3.62384664
5.91156740 3.22484984 1.68653392
4.65203990 3.40178888 5.36782600
4.64807670 6.47925048 4.45820944
4.51312320 7.21510808 4.44543472
--------------------------------------------------------------------------------------------------------
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 91222. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1269. 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 1345
Maximum index for augmentation-charges 395 (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 : 1680
total energy-change (2. order) : 0.5830899E+03 (-0.2280603E+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 = 1514.93445428
-Hartree energ DENC = -5875.90383715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 306.48869650
PAW double counting = 4102.18079837 -4139.55860478
entropy T*S EENTRO = 0.00030475
eigenvalues EBANDS = -431.37190529
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 583.08987613 eV
energy without entropy = 583.08957138 energy(sigma->0) = 583.08977455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2108
total energy-change (2. order) :-0.5493133E+03 (-0.5254443E+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 = 1514.93445428
-Hartree energ DENC = -5875.90383715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 306.48869650
PAW double counting = 4102.18079837 -4139.55860478
entropy T*S EENTRO = 0.00282287
eigenvalues EBANDS = -980.68774623
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 33.77655331 eV
energy without entropy = 33.77373044 energy(sigma->0) = 33.77561236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) :-0.8606053E+02 (-0.8566375E+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 = 1514.93445428
-Hartree energ DENC = -5875.90383715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 306.48869650
PAW double counting = 4102.18079837 -4139.55860478
entropy T*S EENTRO = 0.00667599
eigenvalues EBANDS = -1066.75213193
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -52.28397927 eV
energy without entropy = -52.29065526 energy(sigma->0) = -52.28620460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) :-0.1435736E+01 (-0.1427136E+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 = 1514.93445428
-Hartree energ DENC = -5875.90383715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 306.48869650
PAW double counting = 4102.18079837 -4139.55860478
entropy T*S EENTRO = 0.00584928
eigenvalues EBANDS = -1068.18704137
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -53.71971541 eV
energy without entropy = -53.72556469 energy(sigma->0) = -53.72166517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.3778079E-01 (-0.3772622E-01)
number of electron 63.0000088 magnetization 7.0184396
augmentation part 9.6580620 magnetization 6.1648157
Broyden mixing:
rms(total) = 0.25717E+01 rms(broyden)= 0.25684E+01
rms(prec ) = 0.27740E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1514.93445428
-Hartree energ DENC = -5875.90383715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 306.48869650
PAW double counting = 4102.18079837 -4139.55860478
entropy T*S EENTRO = 0.00585577
eigenvalues EBANDS = -1068.22482865
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -53.75749621 eV
energy without entropy = -53.76335198 energy(sigma->0) = -53.75944813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) :-0.2301056E+03 (-0.1018388E+03)
number of electron 63.0000128 magnetization 5.6867412
augmentation part 8.8150824 magnetization 6.6555026
Broyden mixing:
rms(total) = 0.32888E+01 rms(broyden)= 0.32223E+01
rms(prec ) = 0.37446E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4255
0.4255
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1514.93445428
-Hartree energ DENC = -5948.33947884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 329.92453327
PAW double counting = 4707.67771288 -4746.63547616
entropy T*S EENTRO = -0.01311820
eigenvalues EBANDS = -1247.73172103
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -283.86312435 eV
energy without entropy = -283.85000615 energy(sigma->0) = -283.85875162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) :-0.2394962E+04 (-0.2856088E+04)
number of electron 63.0000073 magnetization 5.5213274
augmentation part 8.6428216 magnetization 6.7655786
Broyden mixing:
rms(total) = 0.77749E+01 rms(broyden)= 0.75872E+01
rms(prec ) = 0.86432E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2560
0.4384 0.0737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1514.93445428
-Hartree energ DENC = -5931.19845298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 328.43895336
PAW double counting = 4814.45738617 -4852.51720928
entropy T*S EENTRO = 0.01319740
eigenvalues EBANDS = -3659.27314064
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2678.82484225 eV
energy without entropy = -2678.83803965 energy(sigma->0) = -2678.82924138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1820
total energy-change (2. order) : 0.2614393E+04 (-0.4792209E+03)
number of electron 63.0000084 magnetization 4.8451671
augmentation part 9.2797077 magnetization 4.1752795
Broyden mixing:
rms(total) = 0.33064E+01 rms(broyden)= 0.30541E+01
rms(prec ) = 0.31900E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2810
0.5653 0.2120 0.0656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1514.93445428
-Hartree energ DENC = -5925.13557667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 330.58556620
PAW double counting = 4827.97380703 -4865.53186567
entropy T*S EENTRO = -0.02393129
eigenvalues EBANDS = -1053.55446050
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64.43203718 eV
energy without entropy = -64.40810588 energy(sigma->0) = -64.42406008
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) : 0.3220133E+02 (-0.2602668E+02)
number of electron 63.0000083 magnetization 2.6502523
augmentation part 9.3303556 magnetization 3.0471968
Broyden mixing:
rms(total) = 0.14053E+01 rms(broyden)= 0.13710E+01
rms(prec ) = 0.14935E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3590
0.8651 0.2447 0.2447 0.0813
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1514.93445428
-Hartree energ DENC = -5928.05042862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 323.29750069
PAW double counting = 5030.58649066 -5069.41204495
entropy T*S EENTRO = -0.02050462
eigenvalues EBANDS = -1009.88614020
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -32.23070332 eV
energy without entropy = -32.21019870 energy(sigma->0) = -32.22386845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1592
total energy-change (2. order) :-0.1568386E+02 (-0.4511835E+01)
number of electron 63.0000081 magnetization 2.3030716
augmentation part 9.1549425 magnetization 1.3028768
Broyden mixing:
rms(total) = 0.78229E+00 rms(broyden)= 0.77950E+00
rms(prec ) = 0.81757E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3879
0.7383 0.6051 0.2572 0.2572 0.0817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1514.93445428
-Hartree energ DENC = -5950.16063978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 317.38054405
PAW double counting = 5353.54904675 -5391.90774589
entropy T*S EENTRO = 0.01110587
eigenvalues EBANDS = -998.04129482
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -47.91456009 eV
energy without entropy = -47.92566596 energy(sigma->0) = -47.91826205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) :-0.8357900E+01 (-0.8192616E+00)
number of electron 63.0000080 magnetization 1.7554615
augmentation part 9.1281179 magnetization 0.8195408
Broyden mixing:
rms(total) = 0.49940E+00 rms(broyden)= 0.49916E+00
rms(prec ) = 0.54536E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5402
0.9663 0.9663 0.7416 0.2428 0.2428 0.0816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1514.93445428
-Hartree energ DENC = -5949.89512782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 312.89040137
PAW double counting = 5401.88877170 -5440.35651213
entropy T*S EENTRO = 0.00587404
eigenvalues EBANDS = -1002.06029083
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -56.27245994 eV
energy without entropy = -56.27833398 energy(sigma->0) = -56.27441795
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) :-0.5460459E+00 (-0.8930110E+00)
number of electron 63.0000079 magnetization 1.3361220
augmentation part 9.1112503 magnetization 0.4419980
Broyden mixing:
rms(total) = 0.31833E+00 rms(broyden)= 0.31823E+00
rms(prec ) = 0.33756E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6072
1.1854 1.1854 0.0816 0.2445 0.2445 0.6931 0.6158
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1514.93445428
-Hartree energ DENC = -5948.43330667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.75271317
PAW double counting = 5463.36672410 -5501.13212849
entropy T*S EENTRO = 0.00586063
eigenvalues EBANDS = -1002.63279234
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -56.81850588 eV
energy without entropy = -56.82436651 energy(sigma->0) = -56.82045943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2124
total energy-change (2. order) :-0.1442505E+04 (-0.1391614E+04)
number of electron 63.0000076 magnetization 1.3286650
augmentation part 8.4004736 magnetization 2.8552654
Broyden mixing:
rms(total) = 0.79561E+01 rms(broyden)= 0.78738E+01
rms(prec ) = 0.88819E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5317
1.1889 1.1889 0.6581 0.6418 0.2445 0.2445 0.0816 0.0050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1514.93445428
-Hartree energ DENC = -5945.26475085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.94869695
PAW double counting = 5543.44599367 -5581.27525795
entropy T*S EENTRO = 0.00897364
eigenvalues EBANDS = -2447.44177762
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1499.32369844 eV
energy without entropy = -1499.33267208 energy(sigma->0) = -1499.32668965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1484
total energy-change (2. order) : 0.1456733E+04 (-0.1446256E+04)
number of electron 63.0000080 magnetization 1.3512507
augmentation part 9.0650410 magnetization 0.7740862
Broyden mixing:
rms(total) = 0.12355E+01 rms(broyden)= 0.83507E+00
rms(prec ) = 0.10750E+01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4936
1.2046 1.2046 0.6455 0.6455 0.2452 0.2452 0.0816 0.1645 0.0061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1514.93445428
-Hartree energ DENC = -5945.43263906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 313.89304588
PAW double counting = 5545.56530000 -5586.56843563
entropy T*S EENTRO = -0.01579724
eigenvalues EBANDS = -991.28691265
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -42.59101499 eV
energy without entropy = -42.57521775 energy(sigma->0) = -42.58574924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1596
total energy-change (2. order) :-0.1392775E+02 (-0.5925482E+01)
number of electron 63.0000081 magnetization 1.2262480
augmentation part 9.1054032 magnetization 0.3673787
Broyden mixing:
rms(total) = 0.29425E+00 rms(broyden)= 0.22776E+00
rms(prec ) = 0.24762E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5158
1.4928 1.0500 0.6427 0.6190 0.6190 0.2452 0.2452 0.0816 0.1562 0.0061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1514.93445428
-Hartree energ DENC = -5943.64270795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.10959752
PAW double counting = 5543.27289120 -5581.09755603
entropy T*S EENTRO = 0.00587389
eigenvalues EBANDS = -1006.42128989
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -56.51876754 eV
energy without entropy = -56.52464143 energy(sigma->0) = -56.52072550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1628
total energy-change (2. order) :-0.4327124E+01 (-0.1497246E+01)
number of electron 63.0000080 magnetization 1.0716434
augmentation part 9.1288273 magnetization 0.1953288
Broyden mixing:
rms(total) = 0.28526E+00 rms(broyden)= 0.28195E+00
rms(prec ) = 0.30978E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5307
1.8346 0.8238 0.7753 0.7753 0.4508 0.4508 0.2450 0.2450 0.0816 0.1492
0.0061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1514.93445428
-Hartree energ DENC = -5941.38556542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.70587575
PAW double counting = 5551.83124111 -5589.78624457
entropy T*S EENTRO = 0.00585119
eigenvalues EBANDS = -1012.47147287
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.84589108 eV
energy without entropy = -60.85174227 energy(sigma->0) = -60.84784148
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.3443311E+02 (-0.1935039E+03)
number of electron 63.0000085 magnetization 0.9828933
augmentation part 9.2073018 magnetization 1.4476094
Broyden mixing:
rms(total) = 0.10072E+01 rms(broyden)= 0.10065E+01
rms(prec ) = 0.14376E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5197
1.8550 0.9077 0.9077 0.7225 0.4972 0.4972 0.2451 0.2451 0.0816 0.1353
0.1353 0.0061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1514.93445428
-Hartree energ DENC = -5941.67760425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.68337597
PAW double counting = 5595.20629209 -5682.09143755
entropy T*S EENTRO = -0.03043266
eigenvalues EBANDS = -997.62361811
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.27900079 eV
energy without entropy = -95.24856813 energy(sigma->0) = -95.26885657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) : 0.3467990E+02 (-0.9733031E+01)
number of electron 63.0000082 magnetization 1.0078595
augmentation part 9.1212480 magnetization 0.1325824
Broyden mixing:
rms(total) = 0.36630E+00 rms(broyden)= 0.36477E+00
rms(prec ) = 0.43873E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5080
1.7727 0.8281 0.8281 0.7948 0.6066 0.6066 0.3443 0.2451 0.2451 0.0816
0.1429 0.1015 0.0061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1514.93445428
-Hartree energ DENC = -5943.65216215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.73331136
PAW double counting = 5592.51034805 -5630.67169251
entropy T*S EENTRO = 0.00586020
eigenvalues EBANDS = -1009.77919236
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.59910368 eV
energy without entropy = -60.60496388 energy(sigma->0) = -60.60105708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) :-0.7044617E+00 (-0.7301992E+00)
number of electron 63.0000080 magnetization 0.9253907
augmentation part 9.1212387 magnetization 0.0505692
Broyden mixing:
rms(total) = 0.24621E+00 rms(broyden)= 0.24609E+00
rms(prec ) = 0.27832E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5714
2.2644 1.0014 1.0014 0.9253 0.5947 0.5947 0.5934 0.2452 0.2452 0.0816
0.1928 0.1267 0.1267 0.0061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1514.93445428
-Hartree energ DENC = -5943.18106749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.67627132
PAW double counting = 5592.78540538 -5631.02354336
entropy T*S EENTRO = 0.00585660
eigenvalues EBANDS = -1010.82091156
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.30356539 eV
energy without entropy = -61.30942199 energy(sigma->0) = -61.30551759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) :-0.1139218E+04 (-0.1063207E+04)
number of electron 63.0000069 magnetization 0.9424463
augmentation part 8.3403331 magnetization 2.5605927
Broyden mixing:
rms(total) = 0.88104E+01 rms(broyden)= 0.87433E+01
rms(prec ) = 0.96708E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5314
2.2602 0.9759 0.9759 0.9445 0.5878 0.5878 0.6029 0.2452 0.2452 0.0816
0.1959 0.1266 0.1266 0.0085 0.0061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1514.93445428
-Hartree energ DENC = -5942.89706872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.62720345
PAW double counting = 5591.60895788 -5629.13094271
entropy T*S EENTRO = -0.00638664
eigenvalues EBANDS = -2150.97811907
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1200.52193208 eV
energy without entropy = -1200.51554544 energy(sigma->0) = -1200.51980320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1868
total energy-change (2. order) : 0.4550104E+03 (-0.5522519E+03)
number of electron 63.0000036 magnetization 0.9386935
augmentation part 7.2960779 magnetization 0.9899000
Broyden mixing:
rms(total) = 0.95392E+01 rms(broyden)= 0.94059E+01
rms(prec ) = 0.11998E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4984
2.2432 0.9914 0.9914 0.9235 0.5946 0.5946 0.5923 0.2451 0.2451 0.1994
0.0816 0.1270 0.1270 0.0060 0.0060 0.0061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1514.93445428
-Hartree energ DENC = -5942.85495068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 312.79260044
PAW double counting = 5592.09551303 -5624.89678287
entropy T*S EENTRO = -0.03080073
eigenvalues EBANDS = -1703.87158476
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -745.51158185 eV
energy without entropy = -745.48078111 energy(sigma->0) = -745.50131493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1852
total energy-change (2. order) :-0.1800276E+04 (-0.6490348E+03)
number of electron 63.0000067 magnetization 0.9259775
augmentation part 8.3354602 magnetization 4.0032576
Broyden mixing:
rms(total) = 0.97042E+01 rms(broyden)= 0.96217E+01
rms(prec ) = 0.10426E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4689
2.2448 0.9957 0.9957 0.8969 0.5954 0.5954 0.6007 0.2451 0.2451 0.1986
0.0816 0.1270 0.1270 0.0071 0.0071 0.0061 0.0011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1514.93445428
-Hartree energ DENC = -5944.06974366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 315.86851088
PAW double counting = 5604.82957360 -5642.78514279
entropy T*S EENTRO = -0.02610001
eigenvalues EBANDS = -3500.85943747
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2545.78791573 eV
energy without entropy = -2545.76181572 energy(sigma->0) = -2545.77921573
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) : 0.1350567E+04 (-0.2218842E+02)
number of electron 63.0000079 magnetization 0.9320000
augmentation part 8.5835018 magnetization 4.6702093
Broyden mixing:
rms(total) = 0.99789E+01 rms(broyden)= 0.99764E+01
rms(prec ) = 0.10581E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4442
2.2414 1.0030 1.0030 0.8994 0.5928 0.5928 0.6031 0.2451 0.2451 0.1980
0.0816 0.1270 0.1270 0.0091 0.0091 0.0022 0.0061 0.0098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1514.93445428
-Hartree energ DENC = -5943.36610867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 315.70173730
PAW double counting = 5603.26252697 -5642.23816342
entropy T*S EENTRO = -0.04191016
eigenvalues EBANDS = -2149.79353160
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1195.22102585 eV
energy without entropy = -1195.17911569 energy(sigma->0) = -1195.20705579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1572
total energy-change (2. order) : 0.1147949E+04 (-0.1120878E+04)
number of electron 63.0000081 magnetization 1.0579829
augmentation part 9.1554519 magnetization 0.1559018
Broyden mixing:
rms(total) = 0.15982E+01 rms(broyden)= 0.48692E+00
rms(prec ) = 0.62354E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4180
2.2490 0.9020 0.9020 0.7213 0.7213 0.6474 0.6474 0.2450 0.2450 0.2072
0.0816 0.1237 0.1237 0.0721 0.0145 0.0145 0.0164 0.0061 0.0021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1514.93445428
-Hartree energ DENC = -5943.67725932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 316.25534481
PAW double counting = 5609.76973824 -5648.16579857
entropy T*S EENTRO = 0.00623195
eigenvalues EBANDS = -1002.71450266
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -47.27182182 eV
energy without entropy = -47.27805377 energy(sigma->0) = -47.27389914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) :-0.1002851E+02 (-0.9521403E+00)
number of electron 63.0000080 magnetization 1.0180231
augmentation part 9.1091190 magnetization 0.1481577
Broyden mixing:
rms(total) = 0.35193E+00 rms(broyden)= 0.17248E+00
rms(prec ) = 0.18076E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4307
2.2927 1.0106 1.0106 0.5883 0.5883 0.7084 0.5934 0.3776 0.3776 0.2452
0.2452 0.1865 0.0816 0.1274 0.1274 0.0143 0.0143 0.0156 0.0061 0.0021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1514.93445428
-Hartree energ DENC = -5942.07393607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.83195874
PAW double counting = 5618.13603232 -5655.63782337
entropy T*S EENTRO = 0.00583937
eigenvalues EBANDS = -1009.81682890
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.30033417 eV
energy without entropy = -57.30617355 energy(sigma->0) = -57.30228063
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2260
total energy-change (2. order) :-0.3480082E+04 (-0.3315464E+04)
number of electron 63.0000077 magnetization 1.0121360
augmentation part 8.2581192 magnetization 2.6934709
Broyden mixing:
rms(total) = 0.76886E+01 rms(broyden)= 0.76014E+01
rms(prec ) = 0.86137E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4126
2.2974 1.0159 1.0159 0.7226 0.5862 0.5862 0.5803 0.3895 0.3895 0.2452
0.2452 0.1865 0.0816 0.1274 0.1274 0.0143 0.0143 0.0158 0.0158 0.0061
0.0021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1514.93445428
-Hartree energ DENC = -5942.07029022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.74564365
PAW double counting = 5620.70151512 -5658.04931656
entropy T*S EENTRO = 0.00251683
eigenvalues EBANDS = -4488.96677244
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3537.38227989 eV
energy without entropy = -3537.38479672 energy(sigma->0) = -3537.38311883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) : 0.3486860E+04 (-0.4392728E+03)
number of electron 63.0000080 magnetization 1.0007052
augmentation part 9.0611829 magnetization 0.1832162
Broyden mixing:
rms(total) = 0.10101E+01 rms(broyden)= 0.24309E+00
rms(prec ) = 0.29097E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4009
2.3185 0.9954 0.9954 0.7800 0.5796 0.5796 0.5673 0.4018 0.4018 0.2452
0.2452 0.1905 0.0816 0.1274 0.1274 0.0649 0.0649 0.0143 0.0143 0.0156
0.0021 0.0061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1514.93445428
-Hartree energ DENC = -5942.06349725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 313.57683201
PAW double counting = 5620.49674810 -5658.01101327
entropy T*S EENTRO = 0.00597590
eigenvalues EBANDS = -1005.78161694
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -50.52214773 eV
energy without entropy = -50.52812363 energy(sigma->0) = -50.52413970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1672
total energy-change (2. order) :-0.8530506E+01 (-0.1998837E+01)
number of electron 63.0000080 magnetization 0.9878200
augmentation part 9.1261991 magnetization 0.1227167
Broyden mixing:
rms(total) = 0.24683E+00 rms(broyden)= 0.14828E+00
rms(prec ) = 0.15697E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4441
2.4130 1.0479 1.0479 0.6614 0.6614 0.7298 0.7298 0.5414 0.5414 0.3697
0.3697 0.2451 0.2451 0.1801 0.0816 0.1269 0.1269 0.0431 0.0143 0.0143
0.0156 0.0021 0.0061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1514.93445428
-Hartree energ DENC = -5938.31232673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.87716678
PAW double counting = 5625.73792709 -5663.07809736
entropy T*S EENTRO = 0.00584138
eigenvalues EBANDS = -1014.53758816
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.05265329 eV
energy without entropy = -59.05849466 energy(sigma->0) = -59.05460041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) :-0.1352418E+01 (-0.5360233E+00)
number of electron 63.0000080 magnetization 0.9833884
augmentation part 9.1257277 magnetization 0.1126622
Broyden mixing:
rms(total) = 0.21273E+00 rms(broyden)= 0.20811E+00
rms(prec ) = 0.23214E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4586
2.4575 1.0677 1.0677 0.6859 0.6859 0.7436 0.7436 0.6866 0.4534 0.4534
0.4691 0.3920 0.2451 0.2451 0.1796 0.0816 0.1268 0.1268 0.0431 0.0143
0.0143 0.0156 0.0021 0.0061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1514.93445428
-Hartree energ DENC = -5938.54490693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.53626405
PAW double counting = 5621.77093229 -5659.17548233
entropy T*S EENTRO = 0.00584938
eigenvalues EBANDS = -1015.25215115
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.40507097 eV
energy without entropy = -60.41092035 energy(sigma->0) = -60.40702077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) : 0.1302426E+01 (-0.1092901E+00)
number of electron 63.0000080 magnetization 0.9862922
augmentation part 9.1246646 magnetization 0.1161686
Broyden mixing:
rms(total) = 0.13901E+00 rms(broyden)= 0.13885E+00
rms(prec ) = 0.15128E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4532
2.4304 1.1738 0.9768 0.9768 0.7070 0.7070 0.6226 0.5553 0.5553 0.4504
0.4504 0.3120 0.3120 0.2451 0.2451 0.1795 0.0816 0.1268 0.1268 0.0431
0.0143 0.0143 0.0156 0.0021 0.0061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1514.93445428
-Hartree energ DENC = -5939.20805448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.52512547
PAW double counting = 5621.00081070 -5658.41188871
entropy T*S EENTRO = 0.00585087
eigenvalues EBANDS = -1013.26891269
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.10264512 eV
energy without entropy = -59.10849599 energy(sigma->0) = -59.10459541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1796
total energy-change (2. order) :-0.1128008E+01 (-0.8842687E-01)
number of electron 63.0000080 magnetization 0.9707611
augmentation part 9.1259235 magnetization 0.0995497
Broyden mixing:
rms(total) = 0.17994E+00 rms(broyden)= 0.17990E+00
rms(prec ) = 0.20473E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4780
2.4055 1.0461 1.0461 1.0543 1.0543 0.7427 0.7427 0.6374 0.5394 0.5394
0.4117 0.4117 0.4151 0.2451 0.2451 0.2807 0.1796 0.0816 0.1268 0.1268
0.0431 0.0143 0.0143 0.0156 0.0021 0.0061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1514.93445428
-Hartree energ DENC = -5939.24030024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.52121969
PAW double counting = 5619.72106751 -5657.14213424
entropy T*S EENTRO = 0.00585141
eigenvalues EBANDS = -1014.35078141
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.23065356 eV
energy without entropy = -60.23650497 energy(sigma->0) = -60.23260403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1672
total energy-change (2. order) : 0.2031497E-01 (-0.1852418E-02)
number of electron 63.0000080 magnetization 0.9564408
augmentation part 9.1252000 magnetization 0.0847692
Broyden mixing:
rms(total) = 0.16479E+00 rms(broyden)= 0.16479E+00
rms(prec ) = 0.19112E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5076
2.4044 1.2977 1.2977 1.0641 1.0641 0.7606 0.7606 0.6350 0.6350 0.6571
0.4549 0.4549 0.4268 0.4268 0.2451 0.2451 0.2645 0.1795 0.0816 0.1268
0.1268 0.0431 0.0143 0.0143 0.0156 0.0021 0.0061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1514.93445428
-Hartree energ DENC = -5939.81760247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.53221194
PAW double counting = 5620.22869657 -5657.66690575
entropy T*S EENTRO = 0.00585304
eigenvalues EBANDS = -1013.74701565
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.21033859 eV
energy without entropy = -60.21619163 energy(sigma->0) = -60.21228961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1700
total energy-change (2. order) :-0.3692043E+00 (-0.1050116E-01)
number of electron 63.0000080 magnetization 0.9383790
augmentation part 9.1251089 magnetization 0.0660282
Broyden mixing:
rms(total) = 0.16657E+00 rms(broyden)= 0.16656E+00
rms(prec ) = 0.19925E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5698
2.3763 1.9840 1.9840 1.0688 1.0688 0.7376 0.7376 0.8279 0.8279 0.6380
0.4963 0.4963 0.4649 0.4649 0.4130 0.2451 0.2451 0.2674 0.1795 0.0816
0.1268 0.1268 0.0431 0.0143 0.0143 0.0156 0.0061 0.0021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1514.93445428
-Hartree energ DENC = -5940.41733283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.54523036
PAW double counting = 5619.85376094 -5657.31215079
entropy T*S EENTRO = 0.00585524
eigenvalues EBANDS = -1013.50932950
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.57954285 eV
energy without entropy = -60.58539809 energy(sigma->0) = -60.58149460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) : 0.3284029E-01 (-0.8325753E-03)
number of electron 63.0000080 magnetization 0.9220185
augmentation part 9.1245344 magnetization 0.0496211
Broyden mixing:
rms(total) = 0.15055E+00 rms(broyden)= 0.15054E+00
rms(prec ) = 0.18404E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6075
2.4137 2.4123 2.4123 1.2668 0.7356 0.7356 0.9142 0.9142 0.9103 0.6774
0.5274 0.5274 0.4492 0.4492 0.4757 0.4273 0.2451 0.2451 0.2674 0.1795
0.0816 0.1268 0.1268 0.0431 0.0143 0.0143 0.0156 0.0021 0.0061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1514.93445428
-Hartree energ DENC = -5940.82075641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.55596706
PAW double counting = 5620.06117221 -5657.53558888
entropy T*S EENTRO = 0.00585738
eigenvalues EBANDS = -1013.06777765
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.54670257 eV
energy without entropy = -60.55255995 energy(sigma->0) = -60.54865503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) :-0.4415809E+00 (-0.4442772E-02)
number of electron 63.0000080 magnetization 0.9225397
augmentation part 9.1247282 magnetization 0.0504611
Broyden mixing:
rms(total) = 0.14783E+00 rms(broyden)= 0.14783E+00
rms(prec ) = 0.18726E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5953
2.4821 2.4821 2.3934 1.1835 0.9545 0.9087 0.9087 0.7359 0.7359 0.6732
0.5278 0.5278 0.5160 0.4514 0.4514 0.4204 0.2451 0.2451 0.2675 0.1388
0.1795 0.0816 0.1268 0.1268 0.0431 0.0143 0.0143 0.0156 0.0021 0.0061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1514.93445428
-Hartree energ DENC = -5940.99592679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.56547583
PAW double counting = 5620.83491676 -5658.30967953
entropy T*S EENTRO = 0.00585526
eigenvalues EBANDS = -1013.34334869
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.98828343 eV
energy without entropy = -60.99413869 energy(sigma->0) = -60.99023518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 1996
total energy-change (2. order) :-0.4560561E+02 (-0.3346805E+02)
number of electron 63.0000053 magnetization 0.9021965
augmentation part 8.2173161 magnetization 3.4350404
Broyden mixing:
rms(total) = 0.58999E+01 rms(broyden)= 0.57543E+01
rms(prec ) = 0.67771E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5760
2.4820 2.4820 2.3934 1.1695 0.7359 0.7359 0.9709 0.9065 0.9065 0.6713
0.5276 0.5276 0.5174 0.4514 0.4514 0.4203 0.2451 0.2451 0.2675 0.1389
0.1795 0.0816 0.1268 0.1268 0.0431 0.0143 0.0143 0.0156 0.0000 0.0061
0.0021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1514.93445428
-Hartree energ DENC = -5940.97614174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.56503883
PAW double counting = 5620.77833445 -5658.25659773
entropy T*S EENTRO = -0.02828953
eigenvalues EBANDS = -1058.93066382
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -106.59389582 eV
energy without entropy = -106.56560629 energy(sigma->0) = -106.58446598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 1684
total energy-change (2. order) : 0.4675378E+02 (-0.1731134E+02)
number of electron 63.0000072 magnetization 0.9155683
augmentation part 9.1027747 magnetization 0.0690109
Broyden mixing:
rms(total) = 0.11889E+01 rms(broyden)= 0.63734E+00
rms(prec ) = 0.70749E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5599
2.4086 2.4344 2.4344 1.2632 0.9596 0.9596 0.7362 0.7362 0.7842 0.6981
0.5747 0.5276 0.5276 0.4552 0.4552 0.4173 0.2451 0.2451 0.2677 0.1697
0.1795 0.0816 0.1268 0.1268 0.0431 0.0143 0.0143 0.0156 0.0024 0.0021
0.0061 0.0041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1514.93445428
-Hartree energ DENC = -5941.22950532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 313.13764680
PAW double counting = 5621.82327893 -5659.21271812
entropy T*S EENTRO = 0.00583206
eigenvalues EBANDS = -1015.61907070
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.84011261 eV
energy without entropy = -59.84594467 energy(sigma->0) = -59.84205663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.6540633E+06 (-0.5976270E+06)
number of electron 63.0000038 magnetization 0.8843106
augmentation part 6.4113647 magnetization 10.5574689
Broyden mixing:
rms(total) = 0.84022E+01 rms(broyden)= 0.82005E+01
rms(prec ) = 0.96767E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5423
2.4219 2.4120 2.4120 1.1092 1.1092 0.7361 0.7361 0.9145 0.9145 0.5949
0.5949 0.5302 0.5302 0.4543 0.4543 0.4174 0.2451 0.2451 0.2677 0.1763
0.1795 0.0816 0.1268 0.1268 0.0431 0.0143 0.0143 0.0156 0.0027 0.0061
0.0042 0.0042 0.0021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1514.93445428
-Hartree energ DENC = -5939.85965674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.87079611
PAW double counting = 5620.81623689 -5661.90689711
entropy T*S EENTRO = -0.01867485
eigenvalues EBANDS = -655073.33349109
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -654123.17726307 eV
energy without entropy = -654123.15858821 energy(sigma->0) = -654123.17103812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 1668
total energy-change (2. order) : 0.6541835E+06 (-0.7117221E+03)
number of electron 63.0000059 magnetization 0.8787383
augmentation part 8.0087941 magnetization 8.2315402
Broyden mixing:
rms(total) = 0.29025E+01 rms(broyden)= 0.25134E+01
rms(prec ) = 0.30315E+01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5244
2.4318 2.3803 2.3803 1.1458 1.1458 0.7360 0.7360 0.9016 0.9016 0.5824
0.5824 0.5305 0.5305 0.4538 0.4538 0.4187 0.2451 0.2451 0.2677 0.1299
0.1795 0.0816 0.1268 0.1268 0.0431 0.0143 0.0143 0.0156 0.0028 0.0075
0.0075 0.0021 0.0039 0.0061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1514.93445428
-Hartree energ DENC = -5940.07578702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 315.05939580
PAW double counting = 5621.72668976 -5659.17959441
entropy T*S EENTRO = 0.00188303
eigenvalues EBANDS = -898.49676570
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 60.29024518 eV
energy without entropy = 60.28836215 energy(sigma->0) = 60.28961751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) :-0.1073654E+03 (-0.5624247E+02)
number of electron 63.0000073 magnetization 0.9487431
augmentation part 8.8188186 magnetization 0.3485222
Broyden mixing:
rms(total) = 0.69873E+00 rms(broyden)= 0.62999E+00
rms(prec ) = 0.69496E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5100
2.4412 2.3505 2.3505 1.1439 1.1439 0.9140 0.9140 0.7358 0.7358 0.5898
0.5898 0.5319 0.5319 0.4531 0.4531 0.4198 0.2451 0.2451 0.2677 0.1795
0.0816 0.1268 0.1268 0.1295 0.0431 0.0261 0.0143 0.0143 0.0166 0.0156
0.0029 0.0061 0.0047 0.0047 0.0021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1514.93445428
-Hartree energ DENC = -5939.42324274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.15839446
PAW double counting = 5617.74585107 -5655.17710021
entropy T*S EENTRO = -0.02596518
eigenvalues EBANDS = -1001.60747175
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -47.07511064 eV
energy without entropy = -47.04914545 energy(sigma->0) = -47.06645558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 1828
total energy-change (2. order) :-0.1253483E+02 (-0.1143952E+02)
number of electron 63.0000080 magnetization 0.9190904
augmentation part 9.1260257 magnetization 0.0338213
Broyden mixing:
rms(total) = 0.17512E+00 rms(broyden)= 0.15614E+00
rms(prec ) = 0.18184E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5007
2.4413 2.3528 2.3528 1.1392 1.1392 0.9166 0.9166 0.7358 0.7358 0.5929
0.5929 0.5312 0.5312 0.4534 0.4534 0.4195 0.2451 0.2451 0.2677 0.1795
0.1264 0.1264 0.1268 0.1268 0.0816 0.0737 0.0431 0.0143 0.0143 0.0156
0.0130 0.0029 0.0061 0.0048 0.0048 0.0021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1514.93445428
-Hartree energ DENC = -5939.65957610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.59145948
PAW double counting = 5627.96797878 -5665.28198769
entropy T*S EENTRO = 0.00598311
eigenvalues EBANDS = -1013.48822430
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.60994300 eV
energy without entropy = -59.61592612 energy(sigma->0) = -59.61193737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.8857464E+00 (-0.3025330E+00)
number of electron 63.0000080 magnetization 0.9229334
augmentation part 9.1289533 magnetization 0.0460576
Broyden mixing:
rms(total) = 0.16038E+00 rms(broyden)= 0.15941E+00
rms(prec ) = 0.19049E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5068
2.4351 2.3798 2.3798 1.2057 1.0724 0.9200 0.9200 0.7361 0.7361 0.6003
0.5828 0.5332 0.5332 0.4536 0.4536 0.4212 0.3280 0.3280 0.2451 0.2451
0.2673 0.1795 0.0816 0.1268 0.1268 0.1704 0.1704 0.0431 0.0143 0.0143
0.0156 0.0129 0.0029 0.0061 0.0048 0.0048 0.0021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1514.93445428
-Hartree energ DENC = -5939.26321921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.48914336
PAW double counting = 5630.89596058 -5668.23512896
entropy T*S EENTRO = 0.00586865
eigenvalues EBANDS = -1014.64273755
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.49568940 eV
energy without entropy = -60.50155805 energy(sigma->0) = -60.49764561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) :-0.1201918E+06 (-0.1040955E+06)
number of electron 63.0000115 magnetization 0.9120979
augmentation part 6.8567645 magnetization 7.1525088
Broyden mixing:
rms(total) = 0.78485E+01 rms(broyden)= 0.76558E+01
rms(prec ) = 0.89777E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4918
2.4479 2.2953 2.2953 1.3227 0.9332 0.9332 0.9456 0.7360 0.7360 0.6271
0.5400 0.5400 0.5598 0.4518 0.4518 0.4216 0.3461 0.3461 0.2451 0.2451
0.2675 0.1795 0.1268 0.1268 0.0816 0.1445 0.1445 0.0762 0.0431 0.0143
0.0143 0.0156 0.0129 0.0029 0.0061 0.0048 0.0048 0.0021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1514.93445428
-Hartree energ DENC = -5939.29746917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.46892289
PAW double counting = 5625.71258094 -5664.88209177
entropy T*S EENTRO = -0.00995204
eigenvalues EBANDS = -121204.56229827
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -120252.31588370 eV
energy without entropy = -120252.30593166 energy(sigma->0) = -120252.31256635
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 1592
total energy-change (2. order) : 0.1202728E+06 (-0.5648790E+03)
number of electron 63.0000123 magnetization 0.9679099
augmentation part 8.3356641 magnetization 4.3226254
Broyden mixing:
rms(total) = 0.23190E+01 rms(broyden)= 0.18633E+01
rms(prec ) = 0.21621E+01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4742
2.4358 2.2871 2.2871 1.3563 0.9358 0.9358 0.7360 0.7360 0.9013 0.6609
0.5381 0.5381 0.5514 0.4518 0.4518 0.4206 0.2801 0.2801 0.2451 0.2451
0.2676 0.1795 0.1268 0.1268 0.0816 0.1136 0.1136 0.0440 0.0432 0.0431
0.0143 0.0143 0.0156 0.0029 0.0129 0.0048 0.0048 0.0061 0.0021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1514.93445428
-Hartree energ DENC = -5939.88790550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 315.10580118
PAW double counting = 5627.28601907 -5664.64014154
entropy T*S EENTRO = 0.00065624
eigenvalues EBANDS = -938.61676601
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 20.50208716 eV
energy without entropy = 20.50143092 energy(sigma->0) = 20.50186842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.3213403E+03 (-0.2931317E+03)
number of electron 62.9999981 magnetization 0.9487224
augmentation part 8.0096937 magnetization 4.3565572
Broyden mixing:
rms(total) = 0.62749E+01 rms(broyden)= 0.60999E+01
rms(prec ) = 0.72283E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4701
2.4462 2.3009 2.3009 1.3935 0.9393 0.9393 0.7357 0.7357 0.8388 0.6939
0.5368 0.5368 0.5309 0.4513 0.4513 0.3376 0.4216 0.2840 0.2840 0.2451
0.2451 0.2677 0.1795 0.0959 0.1268 0.1268 0.0816 0.1174 0.0431 0.0143
0.0143 0.0192 0.0192 0.0029 0.0156 0.0129 0.0048 0.0048 0.0061 0.0021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1514.93445428
-Hartree energ DENC = -5940.11667589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.08052393
PAW double counting = 5634.42925395 -5670.93878539
entropy T*S EENTRO = 0.00974961
eigenvalues EBANDS = -1255.55667540
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -300.83818547 eV
energy without entropy = -300.84793508 energy(sigma->0) = -300.84143534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 1468
total energy-change (2. order) : 0.2477481E+03 (-0.3788955E+03)
number of electron 63.0000005 magnetization 1.0104312
augmentation part 9.0961782 magnetization 0.1265869
Broyden mixing:
rms(total) = 0.11974E+01 rms(broyden)= 0.18805E+00
rms(prec ) = 0.20632E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4802
2.4840 2.3579 2.3579 1.4181 0.9611 0.9611 0.7350 0.7350 0.7131 0.7131
0.5955 0.5326 0.5326 0.4442 0.4442 0.4533 0.4533 0.3875 0.3875 0.4163
0.2451 0.2451 0.2680 0.1795 0.0816 0.1268 0.1268 0.1304 0.0431 0.0343
0.0343 0.0143 0.0143 0.0029 0.0156 0.0129 0.0111 0.0021 0.0048 0.0048
0.0061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1514.93445428
-Hartree energ DENC = -5940.62772941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 313.28078859
PAW double counting = 5629.05978430 -5666.42365617
entropy T*S EENTRO = 0.00656735
eigenvalues EBANDS = -1009.64029620
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -53.09011781 eV
energy without entropy = -53.09668517 energy(sigma->0) = -53.09230693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 1732
total energy-change (2. order) :-0.6401344E+01 (-0.1126213E+01)
number of electron 63.0000076 magnetization 0.9693466
augmentation part 9.1368439 magnetization 0.0913178
Broyden mixing:
rms(total) = 0.30330E+00 rms(broyden)= 0.19210E+00
rms(prec ) = 0.21781E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4925
2.5090 2.4423 2.4423 1.3546 0.9365 0.9365 0.7351 0.7351 0.8759 0.5406
0.5406 0.6005 0.6005 0.6594 0.5665 0.5309 0.5309 0.4537 0.4537 0.4186
0.2451 0.2451 0.2677 0.1795 0.2049 0.1268 0.1268 0.0816 0.1352 0.0385
0.0385 0.0431 0.0143 0.0143 0.0029 0.0156 0.0129 0.0113 0.0021 0.0061
0.0048 0.0048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1514.93445428
-Hartree energ DENC = -5938.24021339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.82992548
PAW double counting = 5631.09772217 -5668.34493977
entropy T*S EENTRO = 0.00585724
eigenvalues EBANDS = -1015.09423740
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.49146195 eV
energy without entropy = -59.49731919 energy(sigma->0) = -59.49341437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 1692
total energy-change (2. order) :-0.4307789E+01 (-0.4901178E+00)
number of electron 63.0000078 magnetization 0.9767766
augmentation part 9.1332320 magnetization 0.0985907
Broyden mixing:
rms(total) = 0.28576E+00 rms(broyden)= 0.28167E+00
rms(prec ) = 0.35827E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5173
2.7747 2.7747 2.6017 1.3625 1.0043 0.9168 0.9168 0.7366 0.7366 0.5724
0.5724 0.7350 0.6351 0.6351 0.5344 0.5344 0.4953 0.4412 0.4412 0.4143
0.3973 0.3973 0.2451 0.2451 0.2683 0.1795 0.0816 0.1268 0.1268 0.1340
0.0382 0.0382 0.0431 0.0143 0.0143 0.0029 0.0156 0.0129 0.0113 0.0021
0.0048 0.0048 0.0061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1514.93445428
-Hartree energ DENC = -5939.23451649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.44246085
PAW double counting = 5633.59237202 -5670.79184623
entropy T*S EENTRO = 0.00583839
eigenvalues EBANDS = -1018.06798276
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.79925049 eV
energy without entropy = -63.80508889 energy(sigma->0) = -63.80119663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) : 0.2322014E+01 (-0.4049128E+00)
number of electron 63.0000083 magnetization 0.9434178
augmentation part 9.1336552 magnetization 0.0648740
Broyden mixing:
rms(total) = 0.23962E+00 rms(broyden)= 0.23929E+00
rms(prec ) = 0.29258E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5091
2.7844 2.7844 2.6044 1.3302 1.0582 0.7368 0.7368 0.9059 0.9059 0.5909
0.5909 0.6678 0.6678 0.7324 0.5323 0.5323 0.5004 0.4412 0.4412 0.4125
0.4054 0.4054 0.2451 0.2451 0.2683 0.1795 0.0816 0.1268 0.1268 0.1339
0.0431 0.0382 0.0382 0.0143 0.0143 0.0029 0.0159 0.0156 0.0129 0.0113
0.0021 0.0061 0.0048 0.0048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1514.93445428
-Hartree energ DENC = -5939.35885964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.42274971
PAW double counting = 5630.92415266 -5668.19031722
entropy T*S EENTRO = 0.00584909
eigenvalues EBANDS = -1015.53523451
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.47723618 eV
energy without entropy = -61.48308527 energy(sigma->0) = -61.47918588
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 1772
total energy-change (2. order) :-0.2645085E+00 (-0.8796621E-02)
number of electron 63.0000081 magnetization 0.7492224
augmentation part 9.1335891 magnetization -0.1292054
Broyden mixing:
rms(total) = 0.21285E+00 rms(broyden)= 0.21283E+00
rms(prec ) = 0.27220E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4608
2.1811 1.4250 1.4250 1.3265 1.3265 1.0843 0.9704 0.9704 0.6428 0.6428
0.3227 0.3227 0.6830 0.6830 0.6015 0.5664 0.5664 0.3928 0.3928 0.4186
0.4186 0.3009 0.2219 0.1127 0.1127 0.0573 0.0806 0.0329 0.0329 0.0303
0.0142 0.0142 0.0084 0.0157 0.0157 0.0029 0.0029 0.0056 0.0056 0.0018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1514.93445428
-Hartree energ DENC = -5940.45639389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.44006464
PAW double counting = 5631.87323665 -5669.05920537
entropy T*S EENTRO = 0.00585119
eigenvalues EBANDS = -1014.79972164
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.74174469 eV
energy without entropy = -61.74759588 energy(sigma->0) = -61.74369508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 1556
total energy-change (2. order) :-0.4333230E+01 (-0.8161555E+00)
number of electron 63.0000082 magnetization 0.8146766
augmentation part 9.1397670 magnetization -0.0550185
Broyden mixing:
rms(total) = 0.64643E+00 rms(broyden)= 0.64617E+00
rms(prec ) = 0.70945E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4684
2.3434 1.5991 1.5991 1.3328 1.3328 0.4907 0.9386 0.9386 0.9701 0.7230
0.7230 0.5926 0.5926 0.5773 0.5699 0.5699 0.2886 0.2886 0.4572 0.4572
0.3772 0.3772 0.2858 0.1944 0.1944 0.0619 0.0619 0.0637 0.0481 0.0326
0.0326 0.0143 0.0143 0.0154 0.0154 0.0077 0.0077 0.0017 0.0051 0.0051
0.0015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1514.93445428
-Hartree energ DENC = -5944.27146403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.66758494
PAW double counting = 5644.58348629 -5682.19988568
entropy T*S EENTRO = 0.00583745
eigenvalues EBANDS = -1015.11495769
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -66.07497501 eV
energy without entropy = -66.08081246 energy(sigma->0) = -66.07692083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.7664963E+04 (-0.6914295E+04)
number of electron 63.0068260 magnetization 0.8568819
augmentation part 7.9938610 magnetization -1.1660521
Broyden mixing:
rms(total) = 0.75227E+01 rms(broyden)= 0.74012E+01
rms(prec ) = 0.83961E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4595
2.3588 1.5778 1.5778 1.4246 1.4246 0.9488 0.9488 0.9487 0.4198 0.7192
0.7192 0.5860 0.5860 0.5715 0.5715 0.5769 0.3114 0.3114 0.4452 0.4452
0.3740 0.3740 0.2622 0.2622 0.1652 0.0662 0.0535 0.0535 0.0479 0.0349
0.0349 0.0142 0.0142 0.0172 0.0172 0.0039 0.0050 0.0050 0.0014 0.0041
0.0062 0.0079
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1514.93445428
-Hartree energ DENC = -5943.34455293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.58278655
PAW double counting = 5628.71983196 -5666.28065281
entropy T*S EENTRO = 0.00487934
eigenvalues EBANDS = -8680.97476136
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7731.03804553 eV
energy without entropy = -7731.04292487 energy(sigma->0) = -7731.03967198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 1604
total energy-change (2. order) : 0.7683665E+04 (-0.3178748E+03)
number of electron 63.0253355 magnetization 0.8079146
augmentation part 8.9335279 magnetization 0.5723775
Broyden mixing:
rms(total) = 0.11697E+01 rms(broyden)= 0.49202E+00
rms(prec ) = 0.56935E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4501
2.3600 1.5574 1.5574 1.4353 1.4353 1.0015 0.9467 0.9467 0.3865 0.7170
0.7170 0.5889 0.5889 0.5726 0.5726 0.5740 0.3259 0.3259 0.4433 0.4433
0.3749 0.3749 0.2610 0.2610 0.1616 0.0554 0.0554 0.0552 0.0552 0.0365
0.0365 0.0181 0.0181 0.0148 0.0148 0.0182 0.0127 0.0127 0.0001 0.0046
0.0046 0.0024 0.0079
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1514.93445428
-Hartree energ DENC = -5942.88490412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 313.51585631
PAW double counting = 5630.65313177 -5667.81240306
entropy T*S EENTRO = -0.02741535
eigenvalues EBANDS = -1002.07149786
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -47.37280860 eV
energy without entropy = -47.34539325 energy(sigma->0) = -47.36367015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 1996
total energy-change (2. order) :-0.1642292E+05 (-0.1383461E+05)
number of electron 62.7593501 magnetization 0.8510582
augmentation part 7.0959565 magnetization 3.1431894
Broyden mixing:
rms(total) = 0.86043E+01 rms(broyden)= 0.85004E+01
rms(prec ) = 0.98055E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4414
2.3570 1.5674 1.5674 1.4543 1.4543 0.9670 0.9670 0.9573 0.4065 0.7065
0.7065 0.5837 0.5837 0.5734 0.5734 0.5741 0.3219 0.3219 0.4387 0.4387
0.3753 0.3753 0.2637 0.2637 0.1636 0.0556 0.0556 0.0570 0.0509 0.0310
0.0310 0.0378 0.0378 0.0215 0.0141 0.0141 0.0136 0.0136 0.0072 0.0072
0.0015 0.0051 0.0051 0.0015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1514.93445428
-Hartree energ DENC = -5943.52340936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.02753175
PAW double counting = 5628.17244587 -5666.20394395
entropy T*S EENTRO = -0.01303715
eigenvalues EBANDS = -17420.00210814
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -16470.28809726 eV
energy without entropy = -16470.27506011 energy(sigma->0) = -16470.28375154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) : 0.1630129E+05 (-0.4853926E+03)
number of electron 64.5987604 magnetization 0.9363681
augmentation part 8.5022604 magnetization 0.2364045
Broyden mixing:
rms(total) = 0.16719E+01 rms(broyden)= 0.10788E+01
rms(prec ) = 0.11898E+01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3771
2.0738 1.4427 1.4427 1.0363 1.0363 0.7780 0.7780 0.6099 0.6099 0.6657
0.4683 0.4683 0.5229 0.4893 0.4893 0.3772 0.3772 0.3747 0.2154 0.2416
0.0983 0.0983 0.0459 0.0459 0.0398 0.0398 0.0393 0.0393 0.0370 0.0192
0.0159 0.0159 0.0184 0.0107 0.0107 0.0077 0.0016 0.0003 0.0006 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1514.93445428
-Hartree energ DENC = -5943.53756524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 314.65732830
PAW double counting = 5635.44221440 -5672.55850999
entropy T*S EENTRO = -0.02708036
eigenvalues EBANDS = -1124.22992628
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.99911545 eV
energy without entropy = -168.97203509 energy(sigma->0) = -168.99008866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.1552472E+10 (-0.1545050E+10)
number of electron 64.1153350 magnetization 0.9513505
augmentation part 7.0151295 magnetization -1.4072796
Broyden mixing:
rms(total) = 0.67342E+01 rms(broyden)= 0.67179E+01
rms(prec ) = 0.75042E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3683
2.0715 1.4475 1.4475 1.0366 1.0366 0.7775 0.7775 0.6093 0.6093 0.6655
0.4668 0.4668 0.5191 0.4900 0.4900 0.3794 0.3794 0.3741 0.2095 0.2375
0.0976 0.0976 0.0491 0.0491 0.0397 0.0397 0.0386 0.0386 0.0362 0.0191
0.0191 0.0147 0.0147 0.0196 0.0149 0.0071 0.0071 0.0006 0.0006 0.0013
0.0048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1514.93445428
-Hartree energ DENC = -5943.02984585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 311.69240449
PAW double counting = 5630.80467477 -5669.28296758
entropy T*S EENTRO = 0.00100956
eigenvalues EBANDS = ******************
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 1868
total energy-change (2. order) : 0.1552472E+10 (-0.5866348E+03)
number of electron 65.7300635 magnetization 0.9424307
augmentation part 8.2290580 magnetization -1.2339437
Broyden mixing:
rms(total) = 0.11827E+01 rms(broyden)= 0.11701E+01
rms(prec ) = 0.12826E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3601
2.0758 1.4407 1.4407 1.0360 1.0360 0.7825 0.7825 0.6107 0.6107 0.6649
0.4638 0.4638 0.5206 0.4902 0.4902 0.3813 0.3813 0.3699 0.2094 0.2370
0.0971 0.0971 0.0454 0.0454 0.0328 0.0328 0.0387 0.0387 0.0388 0.0388
0.0302 0.0198 0.0198 0.0223 0.0144 0.0093 0.0093 0.0026 0.0026 0.0001
0.0007 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1514.93445428
-Hartree energ DENC = -5942.90291545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 311.00510046
PAW double counting = 5632.26365701 -5669.48197505
entropy T*S EENTRO = 0.00116192
eigenvalues EBANDS = -1065.63968519
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -113.50023259 eV
energy without entropy = -113.50139450 energy(sigma->0) = -113.50061989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 1892
total energy-change (2. order) : 0.1973299E+02 ( 0.6509145E+01)
number of electron 66.1449949 magnetization 0.8489216
augmentation part 9.1896884 magnetization -3.1078397
Broyden mixing:
rms(total) = 0.67740E+00 rms(broyden)= 0.67123E+00
rms(prec ) = 0.10047E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3523
2.0754 1.4453 1.4453 1.0240 1.0240 0.7796 0.7796 0.6118 0.6118 0.6673
0.4616 0.4616 0.5216 0.4934 0.4934 0.3782 0.3782 0.3689 0.2049 0.2384
0.0977 0.0977 0.0508 0.0508 0.0426 0.0426 0.0360 0.0360 0.0403 0.0403
0.0217 0.0217 0.0298 0.0200 0.0173 0.0090 0.0090 0.0108 0.0007 0.0007
0.0029 0.0029 0.0012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1514.93445428
-Hartree energ DENC = -5943.06722933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 312.69916656
PAW double counting = 5632.82063997 -5670.01902741
entropy T*S EENTRO = -0.00148356
eigenvalues EBANDS = -1047.45373184
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93.76724189 eV
energy without entropy = -93.76575833 energy(sigma->0) = -93.76674737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 1940
total energy-change (2. order) :-0.3088578E+02 ( 0.1994085E+02)
number of electron 65.7549004 magnetization 0.7999378
augmentation part 9.1971669 magnetization -2.7580067
Broyden mixing:
rms(total) = 0.10641E+01 rms(broyden)= 0.10628E+01
rms(prec ) = 0.14100E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3454
2.0694 1.4430 1.4430 1.0247 1.0247 0.7745 0.7745 0.6111 0.6111 0.6687
0.5296 0.4948 0.4948 0.4562 0.4562 0.3809 0.3809 0.3698 0.2038 0.2371
0.0981 0.0981 0.0679 0.0679 0.0432 0.0432 0.0352 0.0352 0.0394 0.0394
0.0221 0.0221 0.0300 0.0216 0.0216 0.0189 0.0171 0.0105 0.0105 0.0012
0.0003 0.0003 0.0023 0.0023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1514.93445428
-Hartree energ DENC = -5944.98149618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 313.14365601
PAW double counting = 5634.90968137 -5672.17154776
entropy T*S EENTRO = 0.00705249
eigenvalues EBANDS = -1076.81479305
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -124.65302339 eV
energy without entropy = -124.66007588 energy(sigma->0) = -124.65537422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 1932
total energy-change (2. order) :-0.2158921E+02 ( 0.2178337E+02)
number of electron 66.8536991 magnetization 0.8097098
augmentation part 9.1122163 magnetization -3.9314217
Broyden mixing:
rms(total) = 0.14042E+01 rms(broyden)= 0.14029E+01
rms(prec ) = 0.18955E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2666
1.3168 0.9940 0.9940 0.6552 0.6552 0.7654 0.7654 0.6472 0.6472 0.5678
0.5678 0.5450 0.3387 0.2411 0.1558 0.1074 0.1026 0.0745 0.0745 0.0413
0.0491 0.0491 0.0430 0.0430 0.0339 0.0339 0.0263 0.0239 0.0191 0.0191
0.0169 0.0169 0.0050 0.0092 0.0060 0.0060 0.0021 0.0021 0.0009 0.0025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1514.93445428
-Hartree energ DENC = -5944.74066027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 312.65000037
PAW double counting = 5639.23889944 -5676.45352951
entropy T*S EENTRO = 0.00442324
eigenvalues EBANDS = -1098.19579282
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -146.24223583 eV
energy without entropy = -146.24665907 energy(sigma->0) = -146.24371025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 61) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.1114178E+02 ( 0.4932899E+02)
number of electron 67.7115139 magnetization 0.8230473
augmentation part 9.1979929 magnetization -4.6827850
Broyden mixing:
rms(total) = 0.15627E+01 rms(broyden)= 0.15618E+01
rms(prec ) = 0.21880E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2607
1.3161 0.9953 0.9953 0.6588 0.6588 0.7630 0.7630 0.6476 0.6476 0.5683
0.5683 0.5447 0.3398 0.2405 0.1554 0.0833 0.0833 0.1075 0.1033 0.0374
0.0374 0.0284 0.0284 0.0430 0.0430 0.0339 0.0339 0.0178 0.0178 0.0260
0.0260 0.0208 0.0208 0.0107 0.0077 0.0077 0.0025 0.0032 0.0021 0.0005
0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1514.93445428
-Hartree energ DENC = -5945.34545848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 314.13810529
PAW double counting = 5636.03781395 -5673.34679421
entropy T*S EENTRO = 0.00195781
eigenvalues EBANDS = -1110.12406332
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -157.38401524 eV
energy without entropy = -157.38597305 energy(sigma->0) = -157.38466784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 62) ---------------------------------------
eigenvalue-minimisations : 2180
total energy-change (2. order) :-0.7833241E+02 ( 0.4382717E+02)
number of electron 68.9052071 magnetization 0.8233190
augmentation part 8.7503052 magnetization -6.3161382
Broyden mixing:
rms(total) = 0.19980E+01 rms(broyden)= 0.19964E+01
rms(prec ) = 0.28245E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2570
1.3135 0.9984 0.9984 0.6593 0.6593 0.7630 0.7630 0.6496 0.6496 0.5645
0.5645 0.5489 0.3378 0.2417 0.1563 0.1070 0.1032 0.0829 0.0829 0.0524
0.0524 0.0420 0.0420 0.0418 0.0418 0.0337 0.0337 0.0349 0.0349 0.0286
0.0286 0.0145 0.0145 0.0150 0.0090 0.0090 0.0105 0.0028 0.0010 0.0011
0.0011 0.0026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1514.93445428
-Hartree energ DENC = -5945.01452009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 315.33457426
PAW double counting = 5636.05984901 -5673.37119931
entropy T*S EENTRO = -0.00065567
eigenvalues EBANDS = -1189.97889486
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -235.71642294 eV
energy without entropy = -235.71576727 energy(sigma->0) = -235.71620438
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 63) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.2865273E+02 ( 0.8218175E+02)
number of electron 69.8319504 magnetization 0.8202569
augmentation part 8.4020610 magnetization -7.5834742
Broyden mixing:
rms(total) = 0.24225E+01 rms(broyden)= 0.24212E+01
rms(prec ) = 0.33219E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2520
1.3236 1.0019 1.0019 0.6595 0.6595 0.7620 0.7620 0.6481 0.6481 0.5628
0.5628 0.5528 0.3361 0.2432 0.1538 0.0826 0.0826 0.1073 0.1028 0.0556
0.0556 0.0390 0.0390 0.0289 0.0336 0.0336 0.0403 0.0403 0.0382 0.0382
0.0328 0.0251 0.0161 0.0161 0.0160 0.0089 0.0089 0.0104 0.0026 0.0007
0.0007 0.0013 0.0029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1514.93445428
-Hartree energ DENC = -5944.88477969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 317.12827818
PAW double counting = 5636.13540596 -5673.49257008
entropy T*S EENTRO = 0.00197636
eigenvalues EBANDS = -1220.51188440
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -264.36914995 eV
energy without entropy = -264.37112631 energy(sigma->0) = -264.36980874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 64) ---------------------------------------
eigenvalue-minimisations : 2060
total energy-change (2. order) : 0.2050122E+02 ( 0.1081948E+03)
number of electron 69.8780885 magnetization 0.8116858
augmentation part 8.7350238 magnetization -7.2974661
Broyden mixing:
rms(total) = 0.20538E+01 rms(broyden)= 0.20534E+01
rms(prec ) = 0.29893E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2475
1.3312 1.0047 1.0047 0.6658 0.6658 0.7539 0.7539 0.6445 0.6445 0.5624
0.5624 0.5525 0.3364 0.2446 0.1521 0.0833 0.0833 0.1087 0.1027 0.0605
0.0605 0.0456 0.0342 0.0342 0.0335 0.0335 0.0426 0.0426 0.0426 0.0219
0.0219 0.0315 0.0315 0.0283 0.0135 0.0135 0.0135 0.0083 0.0083 0.0010
0.0010 0.0006 0.0034 0.0034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1514.93445428
-Hartree energ DENC = -5944.86988110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 318.60455342
PAW double counting = 5635.27183960 -5672.71902426
entropy T*S EENTRO = 0.00623848
eigenvalues EBANDS = -1201.41608085
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -243.86793097 eV
energy without entropy = -243.87416945 energy(sigma->0) = -243.87001046
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 65) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.6005882E+02 ( 0.7093962E+02)
number of electron 70.3763760 magnetization 0.8406462
augmentation part 8.2727306 magnetization -8.2270117
Broyden mixing:
rms(total) = 0.26278E+01 rms(broyden)= 0.26268E+01
rms(prec ) = 0.36766E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2612
1.4113 1.1430 1.1430 0.7988 0.7988 0.6585 0.6585 0.6199 0.6199 0.5277
0.3417 0.3417 0.2952 0.1979 0.0676 0.0676 0.1039 0.0927 0.0684 0.0684
0.0277 0.0277 0.0381 0.0381 0.0439 0.0439 0.0349 0.0349 0.0184 0.0184
0.0261 0.0261 0.0237 0.0074 0.0051 0.0051 0.0016 0.0002 0.0022 0.0022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1514.93445428
-Hartree energ DENC = -5944.98843749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 318.67313231
PAW double counting = 5636.09824878 -5673.54214853
entropy T*S EENTRO = 0.00434055
eigenvalues EBANDS = -1261.42630947
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -303.92675013 eV
energy without entropy = -303.93109068 energy(sigma->0) = -303.92819698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 66) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.2125168E+02 ( 0.1126750E+03)
number of electron 70.4754571 magnetization 0.8427502
augmentation part 8.2872732 magnetization -8.3024254
Broyden mixing:
rms(total) = 0.31652E+01 rms(broyden)= 0.31647E+01
rms(prec ) = 0.40146E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2545
1.3696 1.1488 1.1488 0.7890 0.7890 0.6587 0.6587 0.6238 0.6238 0.5276
0.3485 0.3485 0.2863 0.1979 0.1117 0.0619 0.0619 0.0706 0.0706 0.0831
0.0287 0.0287 0.0377 0.0377 0.0248 0.0248 0.0428 0.0428 0.0352 0.0352
0.0256 0.0256 0.0236 0.0236 0.0072 0.0033 0.0033 0.0016 0.0009 0.0018
0.0026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1514.93445428
-Hartree energ DENC = -5944.81788994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 319.51783442
PAW double counting = 5638.35394961 -5675.86107902
entropy T*S EENTRO = -0.00320861
eigenvalues EBANDS = -1241.11910172
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -282.67507154 eV
energy without entropy = -282.67186293 energy(sigma->0) = -282.67400201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 67) ---------------------------------------
eigenvalue-minimisations : 1884
total energy-change (2. order) : 0.4034508E+02 ( 0.1094377E+03)
number of electron 70.7452956 magnetization 0.8416360
augmentation part 8.6037702 magnetization -8.2557639
Broyden mixing:
rms(total) = 0.26119E+01 rms(broyden)= 0.26112E+01
rms(prec ) = 0.36775E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2483
1.3671 1.1477 1.1477 0.7909 0.7909 0.6586 0.6586 0.6235 0.6235 0.5270
0.3425 0.3425 0.3016 0.1915 0.1039 0.1039 0.0707 0.0707 0.0620 0.0620
0.0284 0.0284 0.0445 0.0445 0.0356 0.0356 0.0314 0.0314 0.0298 0.0298
0.0232 0.0189 0.0189 0.0100 0.0085 0.0085 0.0061 0.0032 0.0016 0.0002
0.0017 0.0027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1514.93445428
-Hartree energ DENC = -5944.78423621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 319.64664286
PAW double counting = 5638.30807117 -5675.81190000
entropy T*S EENTRO = -0.00260169
eigenvalues EBANDS = -1200.94038740
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -242.32998754 eV
energy without entropy = -242.32738585 energy(sigma->0) = -242.32912031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 68) ---------------------------------------
eigenvalue-minimisations : 1892
total energy-change (2. order) : 0.5069977E+01 ( 0.1115673E+03)
number of electron 70.5323628 magnetization 0.8721991
augmentation part 8.7131289 magnetization -7.9001464
Broyden mixing:
rms(total) = 0.29206E+01 rms(broyden)= 0.29200E+01
rms(prec ) = 0.38091E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2425
1.3467 1.1504 1.1504 0.7858 0.7858 0.6589 0.6589 0.6248 0.6248 0.5265
0.3373 0.3373 0.3316 0.1871 0.1164 0.0884 0.0706 0.0706 0.0621 0.0621
0.0450 0.0450 0.0284 0.0284 0.0328 0.0328 0.0355 0.0355 0.0328 0.0328
0.0240 0.0137 0.0137 0.0126 0.0126 0.0086 0.0067 0.0043 0.0026 0.0017
0.0017 0.0006 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1514.93445428
-Hartree energ DENC = -5944.80653123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 320.06356424
PAW double counting = 5638.26714517 -5675.77724303
entropy T*S EENTRO = -0.00038574
eigenvalues EBANDS = -1196.26098389
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -237.26001075 eV
energy without entropy = -237.25962501 energy(sigma->0) = -237.25988217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 69) ---------------------------------------
eigenvalue-minimisations : 1908
total energy-change (2. order) :-0.4084417E+02 ( 0.8372814E+02)
number of electron 70.3161272 magnetization 0.8772687
augmentation part 8.2330742 magnetization -8.1614076
Broyden mixing:
rms(total) = 0.28142E+01 rms(broyden)= 0.28135E+01
rms(prec ) = 0.36962E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2383
1.3471 1.1509 1.1509 0.7900 0.7900 0.6572 0.6572 0.6249 0.6249 0.5259
0.3398 0.3398 0.3190 0.1904 0.1162 0.0879 0.0712 0.0712 0.0623 0.0623
0.0314 0.0314 0.0369 0.0369 0.0449 0.0449 0.0379 0.0379 0.0351 0.0351
0.0201 0.0201 0.0237 0.0237 0.0158 0.0124 0.0050 0.0050 0.0021 0.0013
0.0011 0.0011 0.0022 0.0022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1514.93445428
-Hartree energ DENC = -5944.24203677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 319.68382799
PAW double counting = 5638.06072605 -5675.43585894
entropy T*S EENTRO = -0.00586145
eigenvalues EBANDS = -1237.41939819
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -278.10417759 eV
energy without entropy = -278.09831614 energy(sigma->0) = -278.10222377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 70) ---------------------------------------
eigenvalue-minimisations : 1852
total energy-change (2. order) :-0.2775755E+03 ( 0.7662929E+02)
number of electron 69.8785055 magnetization 0.9819150
augmentation part 8.1853499 magnetization -7.6693407
Broyden mixing:
rms(total) = 0.46584E+01 rms(broyden)= 0.46581E+01
rms(prec ) = 0.51619E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1897
1.2344 0.8989 0.8989 0.6303 0.6303 0.5962 0.5614 0.4264 0.4264 0.2959
0.1188 0.0778 0.0728 0.0728 0.0640 0.0640 0.0534 0.0534 0.0414 0.0414
0.0341 0.0341 0.0339 0.0339 0.0269 0.0269 0.0220 0.0220 0.0165 0.0204
0.0153 0.0153 0.0064 0.0064 0.0076 0.0033 0.0015 0.0013 0.0020 0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1514.93445428
-Hartree energ DENC = -5944.57877917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 319.39067455
PAW double counting = 5635.25821445 -5672.75880692
entropy T*S EENTRO = -0.00165678
eigenvalues EBANDS = -1514.24373881
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -555.67966896 eV
energy without entropy = -555.67801218 energy(sigma->0) = -555.67911670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 71) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.1059178E+04 (-0.3596502E+02)
number of electron 69.8695882 magnetization 0.9975467
augmentation part 8.0108864 magnetization -7.8179651
Broyden mixing:
rms(total) = 0.40032E+01 rms(broyden)= 0.40027E+01
rms(prec ) = 0.45724E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1865
1.2450 0.8956 0.8956 0.6228 0.6228 0.5761 0.5761 0.4345 0.4345 0.2915
0.1190 0.0844 0.0844 0.0821 0.0670 0.0670 0.0509 0.0509 0.0403 0.0403
0.0356 0.0356 0.0337 0.0337 0.0251 0.0251 0.0233 0.0233 0.0245 0.0245
0.0115 0.0195 0.0148 0.0148 0.0078 0.0046 0.0046 0.0017 0.0011 0.0019
0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1514.93445428
-Hartree energ DENC = -5942.37088797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 318.69568334
PAW double counting = 5634.62035877 -5672.12881199
entropy T*S EENTRO = -0.00101679
eigenvalues EBANDS = -2574.92752126
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1614.85777218 eV
energy without entropy = -1614.85675539 energy(sigma->0) = -1614.85743325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 72) ---------------------------------------
eigenvalue-minimisations : 1852
total energy-change (2. order) : 0.3250848E+03 (-0.4081782E+03)
number of electron 69.1513418 magnetization 0.9986567
augmentation part 8.2991352 magnetization -6.8117614
Broyden mixing:
rms(total) = 0.73107E+01 rms(broyden)= 0.73103E+01
rms(prec ) = 0.75008E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1823
1.2478 0.8927 0.8927 0.6223 0.6223 0.5767 0.5767 0.4355 0.4355 0.2912
0.1189 0.0837 0.0837 0.0841 0.0655 0.0655 0.0492 0.0492 0.0355 0.0355
0.0381 0.0381 0.0365 0.0365 0.0287 0.0287 0.0240 0.0240 0.0213 0.0213
0.0149 0.0195 0.0162 0.0162 0.0070 0.0052 0.0046 0.0046 0.0022 0.0017
0.0007 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1514.93445428
-Hartree energ DENC = -5942.69265194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 318.72734290
PAW double counting = 5632.20589468 -5669.72781268
entropy T*S EENTRO = -0.00031144
eigenvalues EBANDS = -2249.53986820
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1289.77298295 eV
energy without entropy = -1289.77267151 energy(sigma->0) = -1289.77287914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 73) ---------------------------------------
eigenvalue-minimisations : 1972
total energy-change (2. order) : 0.7035889E+03 (-0.1256025E+03)
number of electron 68.9459963 magnetization 1.0081345
augmentation part 8.2779214 magnetization -6.6236163
Broyden mixing:
rms(total) = 0.22068E+01 rms(broyden)= 0.22061E+01
rms(prec ) = 0.28489E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1780
1.2580 0.8919 0.8919 0.6206 0.6206 0.5764 0.5764 0.4382 0.4382 0.2905
0.1189 0.0818 0.0818 0.0839 0.0647 0.0647 0.0490 0.0490 0.0408 0.0408
0.0349 0.0349 0.0350 0.0350 0.0239 0.0239 0.0217 0.0217 0.0230 0.0230
0.0182 0.0163 0.0163 0.0104 0.0081 0.0081 0.0072 0.0035 0.0035 0.0016
0.0016 0.0020 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1514.93445428
-Hartree energ DENC = -5942.68846352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 317.57516766
PAW double counting = 5632.42154987 -5669.94953212
entropy T*S EENTRO = -0.00150382
eigenvalues EBANDS = -1544.79569726
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -586.18405545 eV
energy without entropy = -586.18255164 energy(sigma->0) = -586.18355418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 74) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.5323343E+04 (-0.7094231E+03)
number of electron 69.0365335 magnetization 1.0075396
augmentation part 7.9023098 magnetization -7.0697241
Broyden mixing:
rms(total) = 0.60962E+01 rms(broyden)= 0.60958E+01
rms(prec ) = 0.63015E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1743
1.2530 0.8925 0.8925 0.6205 0.6205 0.5770 0.5770 0.4388 0.4388 0.2893
0.1187 0.0793 0.0793 0.0827 0.0648 0.0648 0.0484 0.0484 0.0419 0.0419
0.0367 0.0367 0.0371 0.0371 0.0250 0.0250 0.0242 0.0242 0.0229 0.0229
0.0160 0.0160 0.0191 0.0115 0.0141 0.0073 0.0073 0.0043 0.0035 0.0035
0.0019 0.0019 0.0009 0.0009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1514.93445428
-Hartree energ DENC = -5942.68121567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 317.24796587
PAW double counting = 5632.62413774 -5670.13194534
entropy T*S EENTRO = 0.01039310
eigenvalues EBANDS = -6867.85120946
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5909.52745004 eV
energy without entropy = -5909.53784314 energy(sigma->0) = -5909.53091441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 75) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.3257609E+04 (-0.1346619E+04)
number of electron 68.3888846 magnetization 1.0027952
augmentation part 7.6703005 magnetization -7.1484621
Broyden mixing:
rms(total) = 0.57681E+01 rms(broyden)= 0.57678E+01
rms(prec ) = 0.58733E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1142
0.9768 0.6353 0.5905 0.5905 0.5105 0.2253 0.1109 0.1109 0.0744 0.0744
0.0436 0.0436 0.0466 0.0466 0.0339 0.0339 0.0422 0.0422 0.0380 0.0380
0.0385 0.0303 0.0205 0.0201 0.0201 0.0155 0.0155 0.0197 0.0197 0.0096
0.0083 0.0083 0.0093 0.0093 0.0083 0.0019 0.0013 0.0012 0.0012 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1514.93445428
-Hartree energ DENC = -5942.43044425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 317.42491980
PAW double counting = 5634.92485290 -5672.44961210
entropy T*S EENTRO = -0.02493145
eigenvalues EBANDS = -3610.61791522
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2651.91870660 eV
energy without entropy = -2651.89377515 energy(sigma->0) = -2651.91039612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 76) ---------------------------------------
eigenvalue-minimisations : 1916
total energy-change (2. order) :-0.8464810E+05 (-0.7290358E+05)
number of electron 68.0693070 magnetization 1.0049989
augmentation part 7.5583702 magnetization -7.5755581
Broyden mixing:
rms(total) = 0.86349E+01 rms(broyden)= 0.86347E+01
rms(prec ) = 0.86730E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1114
0.9748 0.6335 0.5985 0.5985 0.4882 0.2283 0.1095 0.1095 0.0765 0.0765
0.0438 0.0438 0.0468 0.0468 0.0413 0.0413 0.0395 0.0395 0.0386 0.0318
0.0318 0.0299 0.0210 0.0206 0.0206 0.0180 0.0180 0.0173 0.0120 0.0120
0.0090 0.0090 0.0081 0.0081 0.0068 0.0062 0.0062 0.0017 0.0012 0.0011
0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1514.93445428
-Hartree energ DENC = -5940.39979766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 316.41245920
PAW double counting = 5638.60652304 -5676.12281227
entropy T*S EENTRO = -0.03420641
eigenvalues EBANDS = -88259.73540606
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87300.01881644 eV
energy without entropy = -87299.98461003 energy(sigma->0) = -87300.00741430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 77) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) : 0.7648046E+05 (-0.9108547E+04)
number of electron 67.6822958 magnetization 1.0116734
augmentation part 7.6988257 magnetization -5.9440789
Broyden mixing:
rms(total) = 0.54703E+01 rms(broyden)= 0.54699E+01
rms(prec ) = 0.55403E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1100
0.9920 0.6371 0.5961 0.5961 0.4851 0.2286 0.1221 0.0938 0.0807 0.0807
0.0421 0.0421 0.0480 0.0480 0.0313 0.0394 0.0394 0.0409 0.0378 0.0378
0.0304 0.0304 0.0309 0.0210 0.0244 0.0244 0.0187 0.0187 0.0195 0.0195
0.0073 0.0073 0.0085 0.0085 0.0084 0.0084 0.0081 0.0040 0.0015 0.0009
0.0000 0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1514.93445428
-Hartree energ DENC = -5940.39589344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 315.96710766
PAW double counting = 5647.54146725 -5685.07035407
entropy T*S EENTRO = 0.00609039
eigenvalues EBANDS = -11778.86360685
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -10819.56076536 eV
energy without entropy = -10819.56685574 energy(sigma->0) = -10819.56279549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 78) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.5498898E+04 (-0.3026133E+04)
number of electron 66.9426562 magnetization 1.0245164
augmentation part 7.4567905 magnetization -6.0460672
Broyden mixing:
rms(total) = 0.83420E+01 rms(broyden)= 0.83411E+01
rms(prec ) = 0.83680E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1076
1.0045 0.6238 0.6015 0.6015 0.4857 0.2262 0.1175 0.0946 0.0777 0.0777
0.0412 0.0412 0.0475 0.0475 0.0443 0.0330 0.0399 0.0399 0.0366 0.0366
0.0306 0.0306 0.0311 0.0201 0.0244 0.0244 0.0170 0.0170 0.0191 0.0191
0.0093 0.0093 0.0094 0.0094 0.0089 0.0089 0.0078 0.0059 0.0024 0.0024
0.0015 0.0005 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1514.93445428
-Hartree energ DENC = -5940.31772975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 315.42427570
PAW double counting = 5639.71085191 -5677.21239948
entropy T*S EENTRO = -0.03588040
eigenvalues EBANDS = -6279.48667854
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5320.66313683 eV
energy without entropy = -5320.62725642 energy(sigma->0) = -5320.65117669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 79) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.2938349E+05 (-0.1120462E+05)
number of electron 65.2498814 magnetization 1.0638988
augmentation part 6.8248563 magnetization -6.8934504
Broyden mixing:
rms(total) = 0.65846E+01 rms(broyden)= 0.65835E+01
rms(prec ) = 0.67312E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1055
1.0143 0.6260 0.5953 0.5953 0.4868 0.2259 0.1135 0.0928 0.0735 0.0735
0.0462 0.0462 0.0495 0.0495 0.0379 0.0379 0.0384 0.0384 0.0356 0.0356
0.0310 0.0310 0.0268 0.0256 0.0256 0.0203 0.0185 0.0185 0.0163 0.0163
0.0138 0.0138 0.0103 0.0096 0.0096 0.0103 0.0103 0.0078 0.0051 0.0020
0.0020 0.0015 0.0003 0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1514.93445428
-Hartree energ DENC = -5940.22801671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 314.50027965
PAW double counting = 5641.09173745 -5678.60455042
entropy T*S EENTRO = -0.04179420
eigenvalues EBANDS = -35662.12821142
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -34704.15613193 eV
energy without entropy = -34704.11433772 energy(sigma->0) = -34704.14220053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 80) ---------------------------------------
eigenvalue-minimisations : 2012
total energy-change (2. order) :-0.5728159E+04 (-0.2598236E+05)
number of electron 64.4020812 magnetization 1.1768199
augmentation part 6.1431839 magnetization -7.9932845
Broyden mixing:
rms(total) = 0.10815E+02 rms(broyden)= 0.10814E+02
rms(prec ) = 0.11056E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0936
0.8422 0.5385 0.4576 0.4576 0.3894 0.0991 0.0991 0.0840 0.0547 0.0526
0.0526 0.0448 0.0448 0.0452 0.0452 0.0428 0.0392 0.0392 0.0305 0.0288
0.0288 0.0203 0.0194 0.0194 0.0185 0.0185 0.0206 0.0197 0.0197 0.0139
0.0115 0.0117 0.0117 0.0088 0.0046 0.0046 0.0023 0.0014 0.0008 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1514.93445428
-Hartree energ DENC = -5940.05529493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 312.38349959
PAW double counting = 5636.54933540 -5674.08548976
entropy T*S EENTRO = 0.01112189
eigenvalues EBANDS = -41388.37283679
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -40432.31524088 eV
energy without entropy = -40432.32636277 energy(sigma->0) = -40432.31894818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 81) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.2801744E+07 (-0.2806021E+07)
number of electron 62.9965925 magnetization 1.1695162
augmentation part 4.1528946 magnetization -17.6995114
Broyden mixing:
rms(total) = 0.29491E+02 rms(broyden)= 0.29483E+02
rms(prec ) = 0.30411E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0915
0.8606 0.5394 0.4612 0.4612 0.3818 0.0961 0.0961 0.0836 0.0520 0.0534
0.0534 0.0458 0.0458 0.0422 0.0422 0.0425 0.0336 0.0336 0.0277 0.0277
0.0215 0.0218 0.0218 0.0190 0.0190 0.0193 0.0193 0.0220 0.0220 0.0188
0.0116 0.0123 0.0123 0.0092 0.0092 0.0044 0.0044 0.0017 0.0004 0.0008
0.0016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1514.93445428
-Hartree energ DENC = -5939.78923229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 311.72874895
PAW double counting = 5640.79240981 -5678.25594105
entropy T*S EENTRO = -0.02719022
eigenvalues EBANDS = -2843132.13734650
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2842176.43412758 eV
energy without entropy = -2842176.40693736 energy(sigma->0) = -2842176.42506417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 82) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) : 0.2842216E+07 (-0.1437989E+04)
number of electron 64.0503305 magnetization 1.0990465
augmentation part 9.5646620 magnetization 3.1445523
Broyden mixing:
rms(total) = 0.28841E+01 rms(broyden)= 0.27896E+01
rms(prec ) = 0.28793E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0889
0.8515 0.5369 0.4624 0.4624 0.3789 0.0880 0.0880 0.0557 0.0557 0.0571
0.0571 0.0603 0.0459 0.0459 0.0445 0.0318 0.0281 0.0281 0.0271 0.0271
0.0300 0.0300 0.0280 0.0280 0.0213 0.0226 0.0226 0.0154 0.0154 0.0115
0.0133 0.0133 0.0132 0.0132 0.0054 0.0054 0.0043 0.0043 0.0009 0.0014
0.0004 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1514.93445428
-Hartree energ DENC = -5939.98825238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 312.04614662
PAW double counting = 5636.81687131 -5674.36549620
entropy T*S EENTRO = 0.01104893
eigenvalues EBANDS = -916.48300106
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 39.29174094 eV
energy without entropy = 39.28069201 energy(sigma->0) = 39.28805796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 83) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) :-0.1088048E+03 (-0.1041628E+03)
number of electron 63.0719960 magnetization 1.0684184
augmentation part 9.0099726 magnetization 0.0088542
Broyden mixing:
rms(total) = 0.82954E+00 rms(broyden)= 0.81594E+00
rms(prec ) = 0.90753E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0951
0.8589 0.5239 0.4536 0.4536 0.3837 0.1754 0.1754 0.1254 0.0944 0.0670
0.0670 0.0559 0.0559 0.0515 0.0432 0.0432 0.0400 0.0337 0.0337 0.0343
0.0303 0.0303 0.0278 0.0278 0.0224 0.0224 0.0180 0.0180 0.0177 0.0177
0.0152 0.0152 0.0106 0.0106 0.0108 0.0053 0.0053 0.0053 0.0053 0.0010
0.0010 0.0008 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1514.93445428
-Hartree energ DENC = -5942.95521991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.97801955
PAW double counting = 5697.14416000 -5735.97538836
entropy T*S EENTRO = 0.00616304
eigenvalues EBANDS = -1019.96519117
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -69.51303312 eV
energy without entropy = -69.51919617 energy(sigma->0) = -69.51508747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 84) ---------------------------------------
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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 = 10 2 16 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
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