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 03:01:49
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 0.72 0.32
NPAR = 4
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 2 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.385 0.429 0.532- 10 1.35 5 1.36 6 1.37 2 1.50
2 0.443 0.524 0.387- 4 1.34 3 1.50 1 1.50
3 0.584 0.517 0.325- 8 1.35 7 1.36 9 1.37 2 1.50
4 0.354 0.573 0.272- 2 1.34
5 0.262 0.490 0.571- 1 1.36
6 0.370 0.262 0.496- 1 1.37
7 0.620 0.667 0.258- 3 1.36
8 0.671 0.479 0.450- 3 1.35
9 0.599 0.400 0.202- 3 1.37
10 0.464 0.439 0.669- 1 1.35
11 0.479 0.844 0.568- 12 0.75
12 0.417 0.893 0.588- 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)
0.385068870 0.428606900 0.532328440
0.442660770 0.524052540 0.387099200
0.584402420 0.517310590 0.324802180
0.353882830 0.572999690 0.272228730
0.262412000 0.489665730 0.571039630
0.369723480 0.262190620 0.495566310
0.619873930 0.667216500 0.257732970
0.670602840 0.479471580 0.449561880
0.599163690 0.400158650 0.201513850
0.464475710 0.439339800 0.669076850
0.478803900 0.843847790 0.568394310
0.417319690 0.893213990 0.588497300
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)
0.38506887 0.42860690 0.53232844
0.44266077 0.52405254 0.38709920
0.58440242 0.51731059 0.32480218
0.35388283 0.57299969 0.27222873
0.26241200 0.48966573 0.57103963
0.36972348 0.26219062 0.49556631
0.61987393 0.66721650 0.25773297
0.67060284 0.47947158 0.44956188
0.59916369 0.40015865 0.20151385
0.46447571 0.43933980 0.66907685
0.47880390 0.84384779 0.56839431
0.41731969 0.89321399 0.58849730
position of ions in cartesian coordinates (Angst):
3.85068870 3.42885520 4.25862752
4.42660770 4.19242032 3.09679360
5.84402420 4.13848472 2.59841744
3.53882830 4.58399752 2.17782984
2.62412000 3.91732584 4.56831704
3.69723480 2.09752496 3.96453048
6.19873930 5.33773200 2.06186376
6.70602840 3.83577264 3.59649504
5.99163690 3.20126920 1.61211080
4.64475710 3.51471840 5.35261480
4.78803900 6.75078232 4.54715448
4.17319690 7.14571192 4.70797840
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 11633
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 11592
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 11586
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 11586
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 11620
k-point 6 : 0.5000 0.0000 0.5000 plane waves: 11620
k-point 7 : 0.0000 0.5000 0.5000 plane waves: 11700
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 11608
maximum and minimum number of plane-waves per node : 11700 11586
maximum number of plane-waves: 11700
maximum index in each direction:
IXMAX= 16 IYMAX= 13 IZMAX= 13
IXMIN= -16 IYMIN= -13 IZMIN= -13
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 54 to avoid them
WARNING: aliasing errors must be expected set NGZ to 54 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 91224. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1271. kBytes
fftplans : 5842. kBytes
grid : 20832. kBytes
one-center: 73. kBytes
wavefun : 33206. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 27 NGZ = 27
(NGX =100 NGY = 80 NGZ = 80)
gives a total of 24057 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 63.0000000 magnetization 12.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1351
Maximum index for augmentation-charges 400 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.206
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1672
total energy-change (2. order) : 0.5879691E+03 (-0.2275009E+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 = 1487.73575786
-Hartree energ DENC = -5847.96941425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 306.47319512
PAW double counting = 4102.18079837 -4139.55860478
entropy T*S EENTRO = -0.00035918
eigenvalues EBANDS = -427.21221530
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 587.96912728 eV
energy without entropy = 587.96948646 energy(sigma->0) = 587.96924701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2124
total energy-change (2. order) :-0.5525247E+03 (-0.5297629E+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 = 1487.73575786
-Hartree energ DENC = -5847.96941425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 306.47319512
PAW double counting = 4102.18079837 -4139.55860478
entropy T*S EENTRO = 0.00721664
eigenvalues EBANDS = -979.74449715
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 35.44442125 eV
energy without entropy = 35.43720461 energy(sigma->0) = 35.44201570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) :-0.8751512E+02 (-0.8714292E+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 = 1487.73575786
-Hartree energ DENC = -5847.96941425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 306.47319512
PAW double counting = 4102.18079837 -4139.55860478
entropy T*S EENTRO = 0.00708813
eigenvalues EBANDS = -1067.25949148
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -52.07070158 eV
energy without entropy = -52.07778972 energy(sigma->0) = -52.07306430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.1435312E+01 (-0.1426978E+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 = 1487.73575786
-Hartree energ DENC = -5847.96941425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 306.47319512
PAW double counting = 4102.18079837 -4139.55860478
entropy T*S EENTRO = 0.00583399
eigenvalues EBANDS = -1068.69354917
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -53.50601343 eV
energy without entropy = -53.51184741 energy(sigma->0) = -53.50795809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1836
total energy-change (2. order) :-0.3723492E-01 (-0.3719964E-01)
number of electron 63.0000177 magnetization 7.0184396
augmentation part 9.6741989 magnetization 6.1598816
Broyden mixing:
rms(total) = 0.25849E+01 rms(broyden)= 0.25815E+01
rms(prec ) = 0.28048E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1487.73575786
-Hartree energ DENC = -5847.96941425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 306.47319512
PAW double counting = 4102.18079837 -4139.55860478
entropy T*S EENTRO = 0.00582863
eigenvalues EBANDS = -1068.73077874
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -53.54324835 eV
energy without entropy = -53.54907698 energy(sigma->0) = -53.54519123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) : 0.3042236E+02 (-0.6757566E+01)
number of electron 63.0000170 magnetization 4.3058261
augmentation part 9.3977911 magnetization 3.0050638
Broyden mixing:
rms(total) = 0.94394E+00 rms(broyden)= 0.94300E+00
rms(prec ) = 0.11304E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8807
0.8807
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1487.73575786
-Hartree energ DENC = -5923.95408520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 330.03750578
PAW double counting = 4712.43836100 -4751.43710082
entropy T*S EENTRO = 0.00581404
eigenvalues EBANDS = -984.26711254
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -23.12089043 eV
energy without entropy = -23.12670447 energy(sigma->0) = -23.12282845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1844
total energy-change (2. order) :-0.6439031E+02 (-0.6668280E+01)
number of electron 63.0000176 magnetization 3.9509519
augmentation part 8.7145739 magnetization 5.6596822
Broyden mixing:
rms(total) = 0.29601E+01 rms(broyden)= 0.29370E+01
rms(prec ) = 0.37196E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4789
0.8806 0.0772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1487.73575786
-Hartree energ DENC = -5967.36465998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 317.40462152
PAW double counting = 5138.40458748 -5177.62692485
entropy T*S EENTRO = -0.04688939
eigenvalues EBANDS = -992.33766606
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.51120399 eV
energy without entropy = -87.46431459 energy(sigma->0) = -87.49557419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1448
total energy-change (2. order) : 0.5015831E+02 (-0.1392950E+03)
number of electron 63.0000161 magnetization 3.3287730
augmentation part 9.1163270 magnetization 2.7659866
Broyden mixing:
rms(total) = 0.99092E+00 rms(broyden)= 0.94254E+00
rms(prec ) = 0.10461E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4498
0.8629 0.2432 0.2432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1487.73575786
-Hartree energ DENC = -5954.65380362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 318.27683210
PAW double counting = 5138.01826155 -5177.25504321
entropy T*S EENTRO = -0.03953801
eigenvalues EBANDS = -955.75532981
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -37.35289370 eV
energy without entropy = -37.31335569 energy(sigma->0) = -37.33971436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1492
total energy-change (2. order) :-0.1417491E+02 (-0.6036799E+01)
number of electron 63.0000160 magnetization 2.9624784
augmentation part 9.1197682 magnetization 1.9883356
Broyden mixing:
rms(total) = 0.78638E+00 rms(broyden)= 0.78329E+00
rms(prec ) = 0.96539E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4907
0.8008 0.5035 0.5035 0.1549
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1487.73575786
-Hartree energ DENC = -5952.23810406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 315.94659615
PAW double counting = 5241.56111389 -5280.34623121
entropy T*S EENTRO = 0.00659286
eigenvalues EBANDS = -970.51349951
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -51.52780456 eV
energy without entropy = -51.53439743 energy(sigma->0) = -51.53000219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1716
total energy-change (2. order) :-0.4754679E+01 (-0.8811366E+00)
number of electron 63.0000159 magnetization 2.4849690
augmentation part 9.1133741 magnetization 1.5426643
Broyden mixing:
rms(total) = 0.58546E+00 rms(broyden)= 0.58528E+00
rms(prec ) = 0.75152E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6335
0.8899 0.8899 0.7947 0.4334 0.1594
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1487.73575786
-Hartree energ DENC = -5950.66029022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 313.53182473
PAW double counting = 5303.09324568 -5341.26398763
entropy T*S EENTRO = 0.00586160
eigenvalues EBANDS = -975.04486546
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -56.28248400 eV
energy without entropy = -56.28834560 energy(sigma->0) = -56.28443787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) :-0.2215252E+01 (-0.2401588E+00)
number of electron 63.0000160 magnetization 1.6346069
augmentation part 9.1129658 magnetization 0.7169848
Broyden mixing:
rms(total) = 0.42222E+00 rms(broyden)= 0.42217E+00
rms(prec ) = 0.56559E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7662
1.0774 1.0774 1.0970 0.7496 0.4369 0.1590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1487.73575786
-Hartree energ DENC = -5946.95338804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 311.83076610
PAW double counting = 5401.83825172 -5440.23093210
entropy T*S EENTRO = 0.00584246
eigenvalues EBANDS = -979.04400305
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.49773561 eV
energy without entropy = -58.50357808 energy(sigma->0) = -58.49968310
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1592
total energy-change (2. order) :-0.1196297E+01 (-0.5196597E+00)
number of electron 63.0000161 magnetization 1.3738756
augmentation part 9.1169512 magnetization 0.4876077
Broyden mixing:
rms(total) = 0.27379E+00 rms(broyden)= 0.27370E+00
rms(prec ) = 0.35708E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8397
1.9047 0.9651 0.9651 0.1590 0.8659 0.4704 0.5480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1487.73575786
-Hartree energ DENC = -5938.66546658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.70535526
PAW double counting = 5546.36535909 -5584.87831555
entropy T*S EENTRO = 0.00582597
eigenvalues EBANDS = -987.28251771
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.69403222 eV
energy without entropy = -59.69985820 energy(sigma->0) = -59.69597421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1820
total energy-change (2. order) : 0.9253308E+00 (-0.7536812E-01)
number of electron 63.0000161 magnetization 1.3021705
augmentation part 9.1136062 magnetization 0.4264729
Broyden mixing:
rms(total) = 0.21306E+00 rms(broyden)= 0.21304E+00
rms(prec ) = 0.27923E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8627
2.0887 1.0647 1.0647 0.1590 0.8687 0.4533 0.6013 0.6013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1487.73575786
-Hartree energ DENC = -5935.66954249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.74791165
PAW double counting = 5574.93557009 -5612.92344746
entropy T*S EENTRO = 0.00582416
eigenvalues EBANDS = -989.92074471
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.76870146 eV
energy without entropy = -58.77452562 energy(sigma->0) = -58.77064285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) : 0.3439923E+01 (-0.4958799E+01)
number of electron 63.0000161 magnetization 1.2953611
augmentation part 9.1107727 magnetization 0.4241734
Broyden mixing:
rms(total) = 0.30857E+00 rms(broyden)= 0.30848E+00
rms(prec ) = 0.34375E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7704
2.1024 1.0588 1.0588 0.1590 0.8680 0.4560 0.6049 0.6049 0.0208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1487.73575786
-Hartree energ DENC = -5933.17471367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.39504481
PAW double counting = 5602.49054160 -5640.12069893
entropy T*S EENTRO = 0.00582447
eigenvalues EBANDS = -988.98050359
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -55.32877801 eV
energy without entropy = -55.33460248 energy(sigma->0) = -55.33071950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1524
total energy-change (2. order) :-0.2924062E+01 (-0.1981080E+01)
number of electron 63.0000161 magnetization 1.2900711
augmentation part 9.1122852 magnetization 0.4147029
Broyden mixing:
rms(total) = 0.21482E+00 rms(broyden)= 0.21470E+00
rms(prec ) = 0.25979E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7240
2.0812 1.0532 1.0532 0.9129 0.6019 0.6019 0.4732 0.1590 0.2484 0.0552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1487.73575786
-Hartree energ DENC = -5933.39599423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.44612429
PAW double counting = 5594.95351962 -5633.14472758
entropy T*S EENTRO = 0.00583101
eigenvalues EBANDS = -991.17332072
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.25284030 eV
energy without entropy = -58.25867131 energy(sigma->0) = -58.25478397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.2618116E+02 (-0.6293379E+01)
number of electron 63.0000155 magnetization 1.2863350
augmentation part 9.0779301 magnetization 0.4517258
Broyden mixing:
rms(total) = 0.20991E+01 rms(broyden)= 0.20930E+01
rms(prec ) = 0.22548E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6573
2.0853 1.0515 1.0515 0.9126 0.6023 0.6023 0.4718 0.1590 0.2367 0.0551
0.0026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1487.73575786
-Hartree energ DENC = -5932.29464179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.24528478
PAW double counting = 5592.54602687 -5630.39148671
entropy T*S EENTRO = 0.00613808
eigenvalues EBANDS = -1018.60104979
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -84.43400125 eV
energy without entropy = -84.44013933 energy(sigma->0) = -84.43604728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1820
total energy-change (2. order) :-0.2012599E+04 (-0.1628073E+04)
number of electron 63.0000185 magnetization 1.2876230
augmentation part 8.4459366 magnetization 3.1980350
Broyden mixing:
rms(total) = 0.10545E+02 rms(broyden)= 0.10465E+02
rms(prec ) = 0.11284E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6026
2.0845 1.0516 1.0516 0.9120 0.6027 0.6027 0.4714 0.1590 0.2363 0.0550
0.0040 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1487.73575786
-Hartree energ DENC = -5932.40335697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.46917849
PAW double counting = 5592.78882274 -5630.89410983
entropy T*S EENTRO = -0.03198146
eigenvalues EBANDS = -3031.01731825
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2097.03303798 eV
energy without entropy = -2097.00105652 energy(sigma->0) = -2097.02237750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) : 0.2046638E+04 (-0.5145459E+03)
number of electron 63.0000163 magnetization 1.3171348
augmentation part 9.0813352 magnetization 0.4785259
Broyden mixing:
rms(total) = 0.10200E+01 rms(broyden)= 0.35934E+00
rms(prec ) = 0.39891E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5621
2.0969 1.0563 1.0563 0.8485 0.6329 0.5945 0.4815 0.1590 0.2671 0.0497
0.0497 0.0135 0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1487.73575786
-Hartree energ DENC = -5932.60041291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 314.19218949
PAW double counting = 5597.94717394 -5636.66668104
entropy T*S EENTRO = -0.00823320
eigenvalues EBANDS = -987.31492811
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -50.39516454 eV
energy without entropy = -50.38693133 energy(sigma->0) = -50.39242014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2448
total energy-change (2. order) :-0.1564305E+04 (-0.1476038E+04)
number of electron 63.0000200 magnetization 1.3181887
augmentation part 7.3638081 magnetization 1.6154528
Broyden mixing:
rms(total) = 0.96625E+01 rms(broyden)= 0.94893E+01
rms(prec ) = 0.12180E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5383
2.0644 1.0825 1.0825 0.8002 0.8002 0.5236 0.5236 0.3716 0.1590 0.0542
0.0298 0.0298 0.0138 0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1487.73575786
-Hartree energ DENC = -5930.49261509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.51636852
PAW double counting = 5617.21200669 -5645.15475233
entropy T*S EENTRO = -0.00207956
eigenvalues EBANDS = -2560.83479575
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1614.70014022 eV
energy without entropy = -1614.69806066 energy(sigma->0) = -1614.69944703
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) : 0.1563129E+04 (-0.7821576E+03)
number of electron 63.0000163 magnetization 1.3454004
augmentation part 9.0607668 magnetization 0.4519946
Broyden mixing:
rms(total) = 0.16235E+01 rms(broyden)= 0.33692E+00
rms(prec ) = 0.39918E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5116
2.0529 1.0812 1.0812 0.8079 0.8079 0.5174 0.5174 0.3757 0.1590 0.0990
0.0990 0.0576 0.0158 0.0012 0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1487.73575786
-Hartree energ DENC = -5931.35062154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 315.17105521
PAW double counting = 5604.93322774 -5643.38520928
entropy T*S EENTRO = 0.00322610
eigenvalues EBANDS = -990.99808840
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -51.57068287 eV
energy without entropy = -51.57390897 energy(sigma->0) = -51.57175824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1724
total energy-change (2. order) :-0.7387418E+01 (-0.2668706E+01)
number of electron 63.0000161 magnetization 1.2787594
augmentation part 9.1398852 magnetization 0.4059044
Broyden mixing:
rms(total) = 0.38285E+00 rms(broyden)= 0.21236E+00
rms(prec ) = 0.27441E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5352
2.0109 1.0895 1.0895 0.8120 0.8120 0.4638 0.4638 0.5034 0.5034 0.1590
0.2899 0.2899 0.0582 0.0162 0.0013 0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1487.73575786
-Hartree energ DENC = -5928.35081541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.29530237
PAW double counting = 5593.05350066 -5631.05414901
entropy T*S EENTRO = 0.00588059
eigenvalues EBANDS = -996.96354784
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.95810134 eV
energy without entropy = -58.96398193 energy(sigma->0) = -58.96006154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) :-0.2309344E+01 (-0.3077659E+00)
number of electron 63.0000161 magnetization 1.2303155
augmentation part 9.1330631 magnetization 0.3539019
Broyden mixing:
rms(total) = 0.27464E+00 rms(broyden)= 0.26608E+00
rms(prec ) = 0.35270E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5802
2.1065 1.2316 1.2316 0.6841 0.6841 0.7347 0.7347 0.6187 0.6187 0.4391
0.1590 0.2723 0.2723 0.0582 0.0162 0.0013 0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1487.73575786
-Hartree energ DENC = -5927.62715525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.82877027
PAW double counting = 5623.24340874 -5661.10487735
entropy T*S EENTRO = 0.00582383
eigenvalues EBANDS = -999.66914303
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.26744549 eV
energy without entropy = -61.27326932 energy(sigma->0) = -61.26938677
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) : 0.7728596E-01 (-0.2638712E-01)
number of electron 63.0000161 magnetization 1.1908845
augmentation part 9.1253143 magnetization 0.3169866
Broyden mixing:
rms(total) = 0.23031E+00 rms(broyden)= 0.22998E+00
rms(prec ) = 0.31183E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6070
2.1829 1.3029 1.3029 1.0127 0.7757 0.7757 0.6794 0.5442 0.5442 0.5363
0.4585 0.1590 0.2872 0.2872 0.0582 0.0162 0.0013 0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1487.73575786
-Hartree energ DENC = -5927.75326542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.80568972
PAW double counting = 5625.41160797 -5663.52175310
entropy T*S EENTRO = 0.00582235
eigenvalues EBANDS = -999.19398835
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.19015953 eV
energy without entropy = -61.19598188 energy(sigma->0) = -61.19210032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1764
total energy-change (2. order) : 0.8909643E+00 (-0.3975503E-01)
number of electron 63.0000161 magnetization 1.1690899
augmentation part 9.1241871 magnetization 0.2973060
Broyden mixing:
rms(total) = 0.19140E+00 rms(broyden)= 0.19138E+00
rms(prec ) = 0.25617E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6380
2.2491 1.4351 1.2800 1.2800 0.7820 0.7820 0.7686 0.5909 0.5909 0.5572
0.5572 0.4445 0.1590 0.2840 0.2840 0.0582 0.0162 0.0013 0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1487.73575786
-Hartree energ DENC = -5926.48493655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.78603748
PAW double counting = 5616.23992376 -5654.11332097
entropy T*S EENTRO = 0.00582199
eigenvalues EBANDS = -999.78844821
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.29919520 eV
energy without entropy = -60.30501719 energy(sigma->0) = -60.30113586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.2467187E+03 (-0.3409714E+04)
number of electron 63.0000170 magnetization 1.1559205
augmentation part 9.2074570 magnetization 0.1318634
Broyden mixing:
rms(total) = 0.97593E+00 rms(broyden)= 0.97526E+00
rms(prec ) = 0.13940E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6105
2.0565 1.5171 1.5171 1.2047 0.7737 0.7737 0.6168 0.6168 0.6380 0.6380
0.5848 0.4486 0.1590 0.2841 0.2841 0.0582 0.0200 0.0162 0.0013 0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1487.73575786
-Hartree energ DENC = -5925.17287777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.78058556
PAW double counting = 5632.15367388 -5932.24437334
entropy T*S EENTRO = 0.01977657
eigenvalues EBANDS = -985.61043284
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -307.01792065 eV
energy without entropy = -307.03769721 energy(sigma->0) = -307.02451283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) : 0.2481938E+03 (-0.1132919E+02)
number of electron 63.0000161 magnetization 1.1228937
augmentation part 9.1242662 magnetization 0.2522416
Broyden mixing:
rms(total) = 0.33449E+00 rms(broyden)= 0.33313E+00
rms(prec ) = 0.42621E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5890
2.0011 1.5715 1.5715 1.2147 0.7887 0.7887 0.6088 0.6088 0.6563 0.6563
0.5627 0.4497 0.2840 0.2840 0.1590 0.0582 0.0429 0.0429 0.0162 0.0013
0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1487.73575786
-Hartree energ DENC = -5926.23995384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.80705603
PAW double counting = 5631.42567423 -5668.95966341
entropy T*S EENTRO = 0.00582400
eigenvalues EBANDS = -998.91874803
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.82408373 eV
energy without entropy = -58.82990772 energy(sigma->0) = -58.82602506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1480
total energy-change (2. order) :-0.1303319E+01 (-0.8243966E+00)
number of electron 63.0000161 magnetization 1.0957064
augmentation part 9.1216325 magnetization 0.2239625
Broyden mixing:
rms(total) = 0.17291E+00 rms(broyden)= 0.17274E+00
rms(prec ) = 0.23206E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6356
2.1928 2.1928 1.9116 0.9513 0.7141 0.7141 0.8145 0.8145 0.5514 0.5514
0.5624 0.5624 0.4515 0.2833 0.2833 0.1590 0.1556 0.0582 0.0413 0.0162
0.0013 0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1487.73575786
-Hartree energ DENC = -5926.10322990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.81303655
PAW double counting = 5633.43638387 -5671.02670659
entropy T*S EENTRO = 0.00582257
eigenvalues EBANDS = -1000.30843686
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.12740306 eV
energy without entropy = -60.13322563 energy(sigma->0) = -60.12934392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.5163144E+00 (-0.1569745E-01)
number of electron 63.0000161 magnetization 1.0894012
augmentation part 9.1173277 magnetization 0.2182956
Broyden mixing:
rms(total) = 0.16833E+00 rms(broyden)= 0.16831E+00
rms(prec ) = 0.21840E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6705
2.3763 2.3763 2.0953 0.9810 0.9064 0.9064 0.7357 0.7357 0.5754 0.5754
0.6177 0.6177 0.4643 0.4643 0.2837 0.2837 0.1590 0.1499 0.0582 0.0414
0.0162 0.0013 0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1487.73575786
-Hartree energ DENC = -5926.61060740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.84291206
PAW double counting = 5635.21228751 -5672.80652393
entropy T*S EENTRO = 0.00582319
eigenvalues EBANDS = -999.31070737
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.61108864 eV
energy without entropy = -59.61691183 energy(sigma->0) = -59.61302970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1652
total energy-change (2. order) :-0.9386319E+00 (-0.4237576E-01)
number of electron 63.0000160 magnetization 1.0787166
augmentation part 9.1175481 magnetization 0.2062438
Broyden mixing:
rms(total) = 0.16747E+00 rms(broyden)= 0.16746E+00
rms(prec ) = 0.23329E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7155
2.8142 2.8142 2.2199 1.0111 1.0111 0.7721 0.7721 0.9500 0.5763 0.5763
0.6545 0.6545 0.5015 0.4561 0.3936 0.2835 0.2835 0.1590 0.1498 0.0582
0.0414 0.0162 0.0013 0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1487.73575786
-Hartree energ DENC = -5926.89245152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.85418154
PAW double counting = 5636.44768777 -5674.03524346
entropy T*S EENTRO = 0.00582325
eigenvalues EBANDS = -999.98544541
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.54972053 eV
energy without entropy = -60.55554378 energy(sigma->0) = -60.55166161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1528
total energy-change (2. order) : 0.2140221E+01 (-0.1388472E+00)
number of electron 63.0000160 magnetization 1.0781996
augmentation part 9.1146112 magnetization 0.2060944
Broyden mixing:
rms(total) = 0.14661E+00 rms(broyden)= 0.14659E+00
rms(prec ) = 0.19016E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7310
3.0939 3.0939 2.2017 1.0589 0.8077 0.8077 0.9137 0.9137 0.7848 0.6263
0.6263 0.6041 0.6041 0.4800 0.4632 0.2837 0.2837 0.1590 0.1980 0.1515
0.0582 0.0414 0.0162 0.0013 0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1487.73575786
-Hartree energ DENC = -5927.05042943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.86921193
PAW double counting = 5637.44803297 -5675.10396543
entropy T*S EENTRO = 0.00582855
eigenvalues EBANDS = -997.63390504
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.40949914 eV
energy without entropy = -58.41532770 energy(sigma->0) = -58.41144200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1516
total energy-change (2. order) :-0.1213388E+01 (-0.4645444E-01)
number of electron 63.0000161 magnetization 1.0770280
augmentation part 9.1151812 magnetization 0.2046559
Broyden mixing:
rms(total) = 0.13544E+00 rms(broyden)= 0.13543E+00
rms(prec ) = 0.18990E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7544
3.4843 3.4843 2.0979 1.2064 0.7925 0.7925 0.9289 0.9289 0.8145 0.6246
0.6246 0.6382 0.6382 0.5311 0.4652 0.4511 0.2836 0.2836 0.1590 0.0582
0.1491 0.1186 0.0414 0.0162 0.0013 0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1487.73575786
-Hartree energ DENC = -5927.00294600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.87391953
PAW double counting = 5636.91823988 -5674.53502684
entropy T*S EENTRO = 0.00582598
eigenvalues EBANDS = -998.93862663
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.62288678 eV
energy without entropy = -59.62871276 energy(sigma->0) = -59.62482877
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1528
total energy-change (2. order) :-0.3760205E+00 (-0.7053671E-02)
number of electron 63.0000160 magnetization 1.0751440
augmentation part 9.1154029 magnetization 0.2023283
Broyden mixing:
rms(total) = 0.13957E+00 rms(broyden)= 0.13957E+00
rms(prec ) = 0.19898E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7265
3.4824 3.4824 2.0982 1.2060 0.7926 0.7926 0.9286 0.9286 0.8145 0.6248
0.6248 0.6382 0.6382 0.5314 0.4649 0.4509 0.2836 0.2836 0.1590 0.0582
0.1491 0.1194 0.0414 0.0162 0.0038 0.0013 0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1487.73575786
-Hartree energ DENC = -5926.99916342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.87586464
PAW double counting = 5636.70135090 -5674.29937654
entropy T*S EENTRO = 0.00582563
eigenvalues EBANDS = -999.33913574
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.99890724 eV
energy without entropy = -60.00473287 energy(sigma->0) = -60.00084911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1456
total energy-change (2. order) : 0.6797818E+01 (-0.3667443E+03)
number of electron 63.0000168 magnetization 1.0723279
augmentation part 9.2181682 magnetization 2.0445958
Broyden mixing:
rms(total) = 0.85614E+00 rms(broyden)= 0.85525E+00
rms(prec ) = 0.11219E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7103
3.5811 3.5811 2.1400 0.9512 0.9512 0.9597 0.9597 0.7847 0.7847 0.7033
0.7033 0.6051 0.6051 0.4948 0.4814 0.4493 0.2836 0.2836 0.1590 0.1494
0.0582 0.1078 0.0414 0.0257 0.0257 0.0162 0.0013 0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1487.73575786
-Hartree energ DENC = -5926.92205832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.87798520
PAW double counting = 5636.41124478 -5673.92481546
entropy T*S EENTRO = 0.00585846
eigenvalues EBANDS = -992.70503093
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -53.20108897 eV
energy without entropy = -53.20694743 energy(sigma->0) = -53.20304179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1540
total energy-change (2. order) :-0.6777417E+01 (-0.3669652E+01)
number of electron 63.0000161 magnetization 1.0544942
augmentation part 9.1169967 magnetization 0.1831342
Broyden mixing:
rms(total) = 0.26492E+00 rms(broyden)= 0.26302E+00
rms(prec ) = 0.32847E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6942
3.6013 3.6013 2.1336 1.0568 0.9626 0.9626 0.7833 0.7833 0.9095 0.6667
0.6667 0.6032 0.6032 0.4941 0.4941 0.4535 0.2836 0.2836 0.1590 0.1151
0.1151 0.0582 0.1478 0.1326 0.0414 0.0162 0.0027 0.0013 0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1487.73575786
-Hartree energ DENC = -5926.98237575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.90149301
PAW double counting = 5636.48545692 -5674.07289503
entropy T*S EENTRO = 0.00582712
eigenvalues EBANDS = -999.37173982
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.97850624 eV
energy without entropy = -59.98433336 energy(sigma->0) = -59.98044861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 1448
total energy-change (2. order) : 0.6912023E+01 (-0.4066767E+01)
number of electron 63.0000161 magnetization 1.0563430
augmentation part 9.1100965 magnetization 0.1802061
Broyden mixing:
rms(total) = 0.40563E+00 rms(broyden)= 0.40546E+00
rms(prec ) = 0.51952E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6743
3.3596 3.3596 2.1058 1.3276 0.9928 0.9928 0.7743 0.7743 0.8405 0.6362
0.6362 0.5859 0.5859 0.5413 0.5413 0.4537 0.2835 0.2835 0.2127 0.2127
0.0582 0.1590 0.1535 0.1470 0.1470 0.0414 0.0162 0.0027 0.0013 0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1487.73575786
-Hartree energ DENC = -5926.75890993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.89119135
PAW double counting = 5661.56869751 -5700.14092355
entropy T*S EENTRO = 0.00590190
eigenvalues EBANDS = -991.68816736
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -53.06648277 eV
energy without entropy = -53.07238467 energy(sigma->0) = -53.06845007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 1560
total energy-change (2. order) :-0.7429715E+01 (-0.2213647E+01)
number of electron 63.0000161 magnetization 1.0538977
augmentation part 9.1135966 magnetization 0.1815590
Broyden mixing:
rms(total) = 0.16715E+00 rms(broyden)= 0.16699E+00
rms(prec ) = 0.22522E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6779
3.4117 3.4117 1.7595 1.7595 1.0309 1.0309 0.7581 0.7581 0.8035 0.5562
0.5562 0.6258 0.6258 0.5732 0.5732 0.5147 0.4574 0.2838 0.2838 0.2619
0.1590 0.2149 0.2149 0.0582 0.1504 0.1177 0.0414 0.0162 0.0027 0.0013
0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1487.73575786
-Hartree energ DENC = -5926.13510561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.88060482
PAW double counting = 5636.10122591 -5673.66852611
entropy T*S EENTRO = 0.00582352
eigenvalues EBANDS = -1000.73594775
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.49619792 eV
energy without entropy = -60.50202144 energy(sigma->0) = -60.49813909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.1508717E+05 (-0.1417077E+05)
number of electron 63.0000164 magnetization 1.0483759
augmentation part 7.6454973 magnetization 0.4417525
Broyden mixing:
rms(total) = 0.81495E+01 rms(broyden)= 0.80181E+01
rms(prec ) = 0.91768E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6547
3.3832 3.3832 1.7521 1.7521 1.0279 1.0279 0.7608 0.7608 0.8616 0.5486
0.5486 0.6169 0.6169 0.5680 0.5680 0.5033 0.4594 0.2838 0.2838 0.2604
0.1590 0.2183 0.2183 0.0582 0.1504 0.1170 0.0414 0.0162 0.0027 0.0010
0.0013 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1487.73575786
-Hartree energ DENC = -5925.94006854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.87945801
PAW double counting = 5640.52779511 -5676.98524090
entropy T*S EENTRO = -0.00270322
eigenvalues EBANDS = -16089.20486579
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15147.66989803 eV
energy without entropy = -15147.66719481 energy(sigma->0) = -15147.66899696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 1576
total energy-change (2. order) : 0.1511824E+05 (-0.5566048E+03)
number of electron 63.0000151 magnetization 1.0392020
augmentation part 8.6070401 magnetization 2.4914285
Broyden mixing:
rms(total) = 0.16754E+01 rms(broyden)= 0.12058E+01
rms(prec ) = 0.13775E+01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6352
3.3868 3.3868 1.7498 1.7498 1.0176 1.0176 0.7600 0.7600 0.8911 0.5500
0.5500 0.6113 0.6113 0.5712 0.5712 0.5043 0.4592 0.2838 0.2838 0.2600
0.1590 0.2177 0.2177 0.1504 0.0582 0.1171 0.0414 0.0162 0.0010 0.0027
0.0012 0.0012 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1487.73575786
-Hartree energ DENC = -5926.02906264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 314.49689485
PAW double counting = 5636.23259720 -5673.79380194
entropy T*S EENTRO = -0.02007617
eigenvalues EBANDS = -974.36816590
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -29.42588731 eV
energy without entropy = -29.40581114 energy(sigma->0) = -29.41919525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 1668
total energy-change (2. order) :-0.2405859E+02 (-0.1278415E+02)
number of electron 63.0000158 magnetization 1.1627042
augmentation part 9.0128351 magnetization 0.1850857
Broyden mixing:
rms(total) = 0.39549E+00 rms(broyden)= 0.31516E+00
rms(prec ) = 0.38513E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6184
3.4042 3.4042 1.7822 1.7023 1.0173 1.0173 0.7612 0.7612 0.8996 0.5480
0.5480 0.6167 0.6167 0.5685 0.5685 0.5036 0.4589 0.2838 0.2838 0.2553
0.1590 0.2183 0.2183 0.1504 0.0582 0.1172 0.0253 0.0414 0.0162 0.0133
0.0010 0.0013 0.0021 0.0027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1487.73575786
-Hartree energ DENC = -5925.45211632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.33478312
PAW double counting = 5631.77354550 -5670.27218154
entropy T*S EENTRO = 0.00490302
eigenvalues EBANDS = -993.92914178
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -53.48448070 eV
energy without entropy = -53.48938372 energy(sigma->0) = -53.48611504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 1672
total energy-change (2. order) :-0.6826584E+01 (-0.3418813E+01)
number of electron 63.0000161 magnetization 1.1333700
augmentation part 9.1250387 magnetization 0.2531123
Broyden mixing:
rms(total) = 0.15401E+00 rms(broyden)= 0.14398E+00
rms(prec ) = 0.19577E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6094
3.4062 3.4062 1.7568 1.7568 1.0106 1.0106 0.7572 0.7572 0.9039 0.5326
0.5326 0.6239 0.6239 0.5637 0.5637 0.5014 0.4588 0.2838 0.2838 0.2401
0.2401 0.2409 0.1590 0.1471 0.1471 0.0582 0.1505 0.1177 0.0414 0.0290
0.0162 0.0010 0.0027 0.0021 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1487.73575786
-Hartree energ DENC = -5923.63466316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.81887258
PAW double counting = 5633.93465492 -5671.31366990
entropy T*S EENTRO = 0.00583691
eigenvalues EBANDS = -1003.17782377
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.31106511 eV
energy without entropy = -60.31690202 energy(sigma->0) = -60.31301075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 1644
total energy-change (2. order) :-0.2211730E+01 (-0.3430035E+00)
number of electron 63.0000160 magnetization 1.1103273
augmentation part 9.1281152 magnetization 0.2347545
Broyden mixing:
rms(total) = 0.31700E+00 rms(broyden)= 0.31656E+00
rms(prec ) = 0.37722E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6354
3.5357 3.5357 1.8148 1.8148 0.9856 0.9856 0.7854 0.7854 0.8906 0.6621
0.6621 0.6497 0.6497 0.5639 0.5639 0.5312 0.4437 0.4437 0.4525 0.4039
0.2837 0.2837 0.1902 0.1902 0.1590 0.0582 0.1859 0.1508 0.1185 0.0414
0.0302 0.0162 0.0010 0.0027 0.0021 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1487.73575786
-Hartree energ DENC = -5923.38212183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.77412661
PAW double counting = 5631.92250422 -5669.34705360
entropy T*S EENTRO = 0.00581539
eigenvalues EBANDS = -1005.55179283
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.52279474 eV
energy without entropy = -62.52861014 energy(sigma->0) = -62.52473321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.1142428E+03 (-0.5878605E+02)
number of electron 63.0000178 magnetization 1.1144109
augmentation part 8.4383367 magnetization -1.9921285
Broyden mixing:
rms(total) = 0.68947E+01 rms(broyden)= 0.67557E+01
rms(prec ) = 0.78232E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6145
3.5322 3.5322 2.0215 1.5544 0.9907 0.9907 0.9001 0.7779 0.7779 0.6118
0.6118 0.6401 0.6401 0.5281 0.5281 0.5121 0.5121 0.5338 0.4537 0.3717
0.2837 0.2837 0.1590 0.1905 0.1905 0.1836 0.0582 0.1508 0.1185 0.0414
0.0302 0.0162 0.0035 0.0027 0.0021 0.0013 0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1487.73575786
-Hartree energ DENC = -5923.00672531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.77826209
PAW double counting = 5626.13303006 -5663.49188779
entropy T*S EENTRO = -0.00217718
eigenvalues EBANDS = -1120.23177587
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -176.76554670 eV
energy without entropy = -176.76336952 energy(sigma->0) = -176.76482097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) :-0.1390922E+03 (-0.2666669E+02)
number of electron 63.0000175 magnetization 1.1144502
augmentation part 8.3049458 magnetization -2.1478991
Broyden mixing:
rms(total) = 0.70840E+01 rms(broyden)= 0.70626E+01
rms(prec ) = 0.80795E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5985
3.5162 3.5162 2.0716 1.5373 0.9892 0.9892 0.9007 0.7774 0.7774 0.6158
0.6158 0.6342 0.6342 0.5252 0.5252 0.5188 0.5188 0.5341 0.4539 0.3702
0.2837 0.2837 0.1590 0.1905 0.1905 0.1837 0.1508 0.0582 0.1185 0.0414
0.0302 0.0162 0.0055 0.0010 0.0027 0.0021 0.0016 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1487.73575786
-Hartree energ DENC = -5923.15807891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 313.84115894
PAW double counting = 5628.90446230 -5666.29497430
entropy T*S EENTRO = 0.01545549
eigenvalues EBANDS = -1263.22149306
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -315.85774224 eV
energy without entropy = -315.87319773 energy(sigma->0) = -315.86289407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) : 0.2627885E+03 (-0.3045766E+03)
number of electron 63.0000160 magnetization 1.1377140
augmentation part 9.1315803 magnetization 0.2629878
Broyden mixing:
rms(total) = 0.15753E+01 rms(broyden)= 0.36125E+00
rms(prec ) = 0.39109E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5847
3.5179 3.5179 2.0171 1.5496 0.9948 0.9948 0.9084 0.7796 0.7796 0.6349
0.6349 0.6383 0.6383 0.5284 0.5284 0.5079 0.5079 0.5325 0.4536 0.3723
0.2837 0.2837 0.1590 0.1904 0.1904 0.1802 0.1509 0.0582 0.1183 0.0504
0.0414 0.0302 0.0162 0.0010 0.0037 0.0027 0.0021 0.0010 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1487.73575786
-Hartree energ DENC = -5923.40744838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 315.85945343
PAW double counting = 5628.89260507 -5666.27485675
entropy T*S EENTRO = 0.00582446
eigenvalues EBANDS = -1002.20055294
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -53.06924780 eV
energy without entropy = -53.07507226 energy(sigma->0) = -53.07118929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.4807217E+01 (-0.6064503E+00)
number of electron 63.0000161 magnetization 1.1137278
augmentation part 9.1246585 magnetization 0.2345788
Broyden mixing:
rms(total) = 0.34540E+00 rms(broyden)= 0.17189E+00
rms(prec ) = 0.20328E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5865
3.4170 3.4170 1.8646 1.6308 1.0185 1.0185 0.8678 0.7166 0.7166 0.7734
0.7734 0.6408 0.6408 0.5863 0.5863 0.5465 0.5465 0.5323 0.4543 0.3629
0.2836 0.2836 0.3143 0.3143 0.1590 0.1884 0.1884 0.1920 0.0582 0.1507
0.1186 0.0414 0.0302 0.0162 0.0010 0.0033 0.0010 0.0013 0.0021 0.0027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1487.73575786
-Hartree energ DENC = -5921.44677246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.44558391
PAW double counting = 5629.08880155 -5666.63477500
entropy T*S EENTRO = 0.00584951
eigenvalues EBANDS = -1003.39087944
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.87646463 eV
energy without entropy = -57.88231414 energy(sigma->0) = -57.87841447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) :-0.6781077E+04 (-0.6276944E+04)
number of electron 63.0000152 magnetization 1.1127660
augmentation part 8.2799499 magnetization -0.5587481
Broyden mixing:
rms(total) = 0.78678E+01 rms(broyden)= 0.77843E+01
rms(prec ) = 0.87697E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5723
3.4183 3.4183 1.8552 1.6397 1.0188 1.0188 0.7164 0.7164 0.7736 0.7736
0.8665 0.5863 0.5863 0.6413 0.6413 0.5463 0.5463 0.5325 0.4542 0.3630
0.2836 0.2836 0.3145 0.3145 0.1590 0.1884 0.1884 0.1920 0.0582 0.1507
0.1186 0.0414 0.0302 0.0162 0.0010 0.0003 0.0010 0.0013 0.0021 0.0027
0.0033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1487.73575786
-Hartree energ DENC = -5921.63423010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.77407957
PAW double counting = 5624.71067633 -5662.02661729
entropy T*S EENTRO = 0.01613334
eigenvalues EBANDS = -7783.84882192
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -6838.95305276 eV
energy without entropy = -6838.96918610 energy(sigma->0) = -6838.95843054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 1628
total energy-change (2. order) : 0.6788239E+04 (-0.4070835E+03)
number of electron 63.0000160 magnetization 1.1293614
augmentation part 9.0656421 magnetization 0.4063448
Broyden mixing:
rms(total) = 0.99731E+00 rms(broyden)= 0.22989E+00
rms(prec ) = 0.26678E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5591
3.3917 3.3917 1.7714 1.7714 1.0140 1.0140 0.7181 0.7181 0.7744 0.7744
0.8663 0.5858 0.5858 0.6382 0.6382 0.5450 0.5450 0.5325 0.4541 0.3632
0.3152 0.3152 0.2836 0.2836 0.1885 0.1885 0.1590 0.1916 0.1507 0.1186
0.0582 0.0414 0.0302 0.0182 0.0182 0.0162 0.0010 0.0033 0.0010 0.0013
0.0021 0.0027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1487.73575786
-Hartree energ DENC = -5921.77386423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 313.24275260
PAW double counting = 5626.54936328 -5663.92809834
entropy T*S EENTRO = -0.01038591
eigenvalues EBANDS = -998.84992171
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -50.71442702 eV
energy without entropy = -50.70404111 energy(sigma->0) = -50.71096505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 1612
total energy-change (2. order) :-0.8599790E+01 (-0.3162445E+01)
number of electron 63.0000161 magnetization 1.1221269
augmentation part 9.1264526 magnetization 0.2315508
Broyden mixing:
rms(total) = 0.23103E+00 rms(broyden)= 0.12372E+00
rms(prec ) = 0.14824E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5660
3.2637 3.2637 2.0027 1.6317 0.8608 0.8608 0.9687 0.9687 0.9320 0.7416
0.7416 0.5009 0.5009 0.6492 0.6492 0.5364 0.5364 0.5394 0.5394 0.5388
0.4538 0.3673 0.2837 0.2837 0.2769 0.2769 0.1590 0.1886 0.1886 0.1945
0.0582 0.1507 0.1187 0.0414 0.0302 0.0162 0.0109 0.0010 0.0033 0.0027
0.0021 0.0010 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1487.73575786
-Hartree energ DENC = -5917.48668390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.92522688
PAW double counting = 5643.49725933 -5680.90090696
entropy T*S EENTRO = 0.00791729
eigenvalues EBANDS = -1008.41275683
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.31421689 eV
energy without entropy = -59.32213418 energy(sigma->0) = -59.31685599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) :-0.9428254E+00 (-0.3818406E+00)
number of electron 63.0000161 magnetization 1.0953906
augmentation part 9.1323847 magnetization 0.2157201
Broyden mixing:
rms(total) = 0.15784E+00 rms(broyden)= 0.15208E+00
rms(prec ) = 0.19304E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5823
3.8852 2.5774 1.8366 1.8366 1.1958 1.1958 0.9491 0.9491 0.9239 0.7652
0.7652 0.5966 0.5966 0.6609 0.6609 0.5533 0.5533 0.5356 0.5356 0.5352
0.4539 0.3418 0.3418 0.3459 0.2836 0.2836 0.2919 0.1590 0.1886 0.1886
0.1967 0.0582 0.1507 0.1187 0.0414 0.0302 0.0162 0.0109 0.0010 0.0033
0.0027 0.0021 0.0010 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1487.73575786
-Hartree energ DENC = -5919.92035640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.70708750
PAW double counting = 5638.46247147 -5675.90474618
entropy T*S EENTRO = 0.00582872
eigenvalues EBANDS = -1006.66305469
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.25704227 eV
energy without entropy = -60.26287099 energy(sigma->0) = -60.25898518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 1612
total energy-change (2. order) :-0.3665133E+01 (-0.7406076E+00)
number of electron 63.0000160 magnetization 1.0278765
augmentation part 9.1365457 magnetization 0.1572021
Broyden mixing:
rms(total) = 0.47617E+00 rms(broyden)= 0.47562E+00
rms(prec ) = 0.53716E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4980
2.3298 1.5330 1.5330 1.5500 1.4388 1.4388 0.8311 0.8311 0.8309 0.4636
0.4636 0.7452 0.6325 0.6325 0.6148 0.4076 0.4076 0.4397 0.4397 0.4477
0.2955 0.2955 0.2811 0.1735 0.1735 0.1763 0.1763 0.0923 0.0873 0.0454
0.0454 0.0314 0.0137 0.0115 0.0011 0.0010 0.0010 0.0028 0.0028 0.0017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1487.73575786
-Hartree energ DENC = -5920.30418463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.71316976
PAW double counting = 5632.46914198 -5669.99748524
entropy T*S EENTRO = 0.00581051
eigenvalues EBANDS = -1009.86435527
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.92217559 eV
energy without entropy = -63.92798610 energy(sigma->0) = -63.92411243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 1508
total energy-change (2. order) : 0.2724074E+01 (-0.8196984E+00)
number of electron 63.0000160 magnetization 1.0119976
augmentation part 9.1261972 magnetization 0.1332549
Broyden mixing:
rms(total) = 0.22698E+00 rms(broyden)= 0.22672E+00
rms(prec ) = 0.25393E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5090
2.3351 1.5903 1.5903 1.5033 1.5033 1.4732 0.7045 0.7045 0.8361 0.6180
0.6180 0.7572 0.7396 0.4528 0.4528 0.6016 0.6016 0.4795 0.4795 0.3868
0.3868 0.1796 0.1796 0.2600 0.2600 0.3271 0.2912 0.2232 0.0787 0.0997
0.0634 0.0279 0.0279 0.0137 0.0115 0.0011 0.0013 0.0013 0.0027 0.0027
0.0018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1487.73575786
-Hartree energ DENC = -5919.37508160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.80454131
PAW double counting = 5633.10045511 -5670.58655352
entropy T*S EENTRO = 0.00582082
eigenvalues EBANDS = -1008.20301081
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.19810139 eV
energy without entropy = -61.20392221 energy(sigma->0) = -61.20004166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 1428
total energy-change (2. order) : 0.5962166E+01 (-0.3288239E+02)
number of electron 63.0000161 magnetization 1.0119583
augmentation part 9.1178240 magnetization 0.1256356
Broyden mixing:
rms(total) = 0.46318E+00 rms(broyden)= 0.46304E+00
rms(prec ) = 0.53066E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4990
2.3446 1.6182 1.6182 1.5286 1.5286 1.4663 0.6699 0.6699 0.7923 0.7640
0.7640 0.6275 0.6275 0.6082 0.6082 0.4322 0.4322 0.4811 0.4811 0.4125
0.4125 0.2858 0.2858 0.3203 0.2754 0.1740 0.1740 0.1467 0.1467 0.0739
0.0704 0.0375 0.0375 0.0162 0.0120 0.0037 0.0037 0.0010 0.0010 0.0009
0.0009 0.0024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1487.73575786
-Hartree energ DENC = -5919.48699258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.80589760
PAW double counting = 5632.56298296 -5669.65512523
entropy T*S EENTRO = 0.00639672
eigenvalues EBANDS = -1002.52482237
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -55.23593561 eV
energy without entropy = -55.24233233 energy(sigma->0) = -55.23806785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
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| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| Error EDDDAV: Call to ZHEGV failed. Returncode = 7 1 8 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
-----------------------------------------------------------------------------