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 00:32:09
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 0.72 0.32
NPAR = 4
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 2 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.385 0.428 0.533- 10 1.35 5 1.36 6 1.37 2 1.50
2 0.442 0.528 0.392- 4 1.35 1 1.50 3 1.50
3 0.583 0.520 0.327- 8 1.35 7 1.36 9 1.37 2 1.50
4 0.352 0.576 0.275- 2 1.35
5 0.262 0.488 0.575- 1 1.36
6 0.369 0.263 0.490- 1 1.37
7 0.618 0.669 0.258- 3 1.36
8 0.671 0.483 0.451- 3 1.35
9 0.596 0.401 0.206- 3 1.37
10 0.465 0.435 0.669- 1 1.35
11 0.472 0.827 0.565- 12 0.72
12 0.431 0.899 0.576- 11 0.72
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)
0.385081470 0.428211000 0.533219270
0.442307460 0.527972990 0.391921790
0.583396790 0.519852130 0.327259230
0.352364700 0.576375740 0.275157590
0.262413920 0.488185700 0.574635260
0.369492060 0.263170350 0.490369180
0.618365480 0.669111260 0.258273410
0.670692360 0.482841080 0.451137750
0.595954250 0.400912960 0.205505950
0.465254830 0.434864470 0.669273060
0.472205190 0.827111770 0.564779420
0.430861630 0.899464900 0.576309770
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)
0.38508147 0.42821100 0.53321927
0.44230746 0.52797299 0.39192179
0.58339679 0.51985213 0.32725923
0.35236470 0.57637574 0.27515759
0.26241392 0.48818570 0.57463526
0.36949206 0.26317035 0.49036918
0.61836548 0.66911126 0.25827341
0.67069236 0.48284108 0.45113775
0.59595425 0.40091296 0.20550595
0.46525483 0.43486447 0.66927306
0.47220519 0.82711177 0.56477942
0.43086163 0.89946490 0.57630977
position of ions in cartesian coordinates (Angst):
3.85081470 3.42568800 4.26575416
4.42307460 4.22378392 3.13537432
5.83396790 4.15881704 2.61807384
3.52364700 4.61100592 2.20126072
2.62413920 3.90548560 4.59708208
3.69492060 2.10536280 3.92295344
6.18365480 5.35289008 2.06618728
6.70692360 3.86272864 3.60910200
5.95954250 3.20730368 1.64404760
4.65254830 3.47891576 5.35418448
4.72205190 6.61689416 4.51823536
4.30861630 7.19571920 4.61047816
--------------------------------------------------------------------------------------------------------
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 1352
Maximum index for augmentation-charges 395 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.206
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1672
total energy-change (2. order) : 0.5879817E+03 (-0.2274961E+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 = 1498.85764895
-Hartree energ DENC = -5859.15767633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 306.47936883
PAW double counting = 4102.18079837 -4139.55860478
entropy T*S EENTRO = 0.00086562
eigenvalues EBANDS = -427.14067578
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 587.98169432 eV
energy without entropy = 587.98082871 energy(sigma->0) = 587.98140578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2108
total energy-change (2. order) :-0.5525382E+03 (-0.5297519E+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 = 1498.85764895
-Hartree energ DENC = -5859.15767633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 306.47936883
PAW double counting = 4102.18079837 -4139.55860478
entropy T*S EENTRO = 0.00326954
eigenvalues EBANDS = -979.68131787
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 35.44345616 eV
energy without entropy = 35.44018662 energy(sigma->0) = 35.44236631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) :-0.8732021E+02 (-0.8691412E+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 = 1498.85764895
-Hartree energ DENC = -5859.15767633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 306.47936883
PAW double counting = 4102.18079837 -4139.55860478
entropy T*S EENTRO = 0.00686924
eigenvalues EBANDS = -1067.00513229
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -51.87675856 eV
energy without entropy = -51.88362780 energy(sigma->0) = -51.87904831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.1443778E+01 (-0.1436299E+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 = 1498.85764895
-Hartree energ DENC = -5859.15767633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 306.47936883
PAW double counting = 4102.18079837 -4139.55860478
entropy T*S EENTRO = 0.00584656
eigenvalues EBANDS = -1068.44788728
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -53.32053623 eV
energy without entropy = -53.32638279 energy(sigma->0) = -53.32248508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.3730290E-01 (-0.3726683E-01)
number of electron 63.0000230 magnetization 7.0184403
augmentation part 9.6649425 magnetization 6.1629564
Broyden mixing:
rms(total) = 0.25790E+01 rms(broyden)= 0.25757E+01
rms(prec ) = 0.27918E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1498.85764895
-Hartree energ DENC = -5859.15767633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 306.47936883
PAW double counting = 4102.18079837 -4139.55860478
entropy T*S EENTRO = 0.00584347
eigenvalues EBANDS = -1068.48518708
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -53.35783912 eV
energy without entropy = -53.36368259 energy(sigma->0) = -53.35978695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) :-0.1273479E+05 (-0.1256016E+05)
number of electron 63.0000116 magnetization 6.7055295
augmentation part 7.5625517 magnetization 9.9148990
Broyden mixing:
rms(total) = 0.12081E+02 rms(broyden)= 0.11969E+02
rms(prec ) = 0.14136E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0792
0.0792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1498.85764895
-Hartree energ DENC = -5933.51632452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 329.99626650
PAW double counting = 4708.23863855 -4747.33221091
entropy T*S EENTRO = -0.02160087
eigenvalues EBANDS = -13750.68830221
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -12788.14591507 eV
energy without entropy = -12788.12431420 energy(sigma->0) = -12788.13871478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) : 0.1278212E+05 (-0.6399504E+03)
number of electron 63.0000235 magnetization 5.0686118
augmentation part 8.9844891 magnetization 3.6098232
Broyden mixing:
rms(total) = 0.18423E+01 rms(broyden)= 0.12775E+01
rms(prec ) = 0.13632E+01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3785
0.6825 0.0744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1498.85764895
-Hartree energ DENC = -5913.01759507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 332.84253248
PAW double counting = 4684.53343131 -4722.59145104
entropy T*S EENTRO = -0.02389675
eigenvalues EBANDS = -992.94197827
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -6.02133896 eV
energy without entropy = -5.99744221 energy(sigma->0) = -6.01337338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1652
total energy-change (2. order) :-0.3780244E+02 (-0.1369559E+02)
number of electron 63.0000228 magnetization 3.3896469
augmentation part 9.2691570 magnetization 2.5198197
Broyden mixing:
rms(total) = 0.78643E+00 rms(broyden)= 0.74001E+00
rms(prec ) = 0.83878E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5252
0.9658 0.0759 0.5339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1498.85764895
-Hartree energ DENC = -5909.39851242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 316.40047902
PAW double counting = 5012.95830764 -5051.16881511
entropy T*S EENTRO = -0.00912682
eigenvalues EBANDS = -1017.78373126
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -43.82378056 eV
energy without entropy = -43.81465374 energy(sigma->0) = -43.82073828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1772
total energy-change (2. order) :-0.1196669E+02 (-0.2003883E+01)
number of electron 63.0000225 magnetization 1.9766399
augmentation part 9.2077329 magnetization 1.0588595
Broyden mixing:
rms(total) = 0.46590E+00 rms(broyden)= 0.46196E+00
rms(prec ) = 0.55391E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7425
1.5049 0.0758 0.7554 0.6341
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1498.85764895
-Hartree energ DENC = -5922.88825330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 312.91477024
PAW double counting = 5250.24176454 -5288.66853382
entropy T*S EENTRO = 0.00584069
eigenvalues EBANDS = -1012.57368120
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -55.79047448 eV
energy without entropy = -55.79631517 energy(sigma->0) = -55.79242137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) :-0.1619315E+01 (-0.4544583E+00)
number of electron 63.0000224 magnetization 1.5001386
augmentation part 9.0869164 magnetization 0.5978560
Broyden mixing:
rms(total) = 0.26411E+00 rms(broyden)= 0.26373E+00
rms(prec ) = 0.29730E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7741
1.5684 0.0758 1.0107 0.6079 0.6079
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1498.85764895
-Hartree energ DENC = -5934.75251810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 311.04669273
PAW double counting = 5454.37014024 -5492.39738410
entropy T*S EENTRO = 0.00583418
eigenvalues EBANDS = -1000.86017297
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.40978963 eV
energy without entropy = -57.41562381 energy(sigma->0) = -57.41173435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) :-0.2821141E+01 (-0.9709626E-01)
number of electron 63.0000225 magnetization 1.1466677
augmentation part 9.1044767 magnetization 0.2551455
Broyden mixing:
rms(total) = 0.20618E+00 rms(broyden)= 0.20614E+00
rms(prec ) = 0.24586E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8464
1.9997 0.0758 0.8418 0.8418 0.7672 0.5519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1498.85764895
-Hartree energ DENC = -5932.46124988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.26533449
PAW double counting = 5529.78252405 -5567.57805303
entropy T*S EENTRO = 0.00583032
eigenvalues EBANDS = -1005.42293523
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.23093090 eV
energy without entropy = -60.23676121 energy(sigma->0) = -60.23287433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1716
total energy-change (2. order) :-0.7639709E+00 (-0.1877374E-01)
number of electron 63.0000225 magnetization 1.0399024
augmentation part 9.1049103 magnetization 0.1567904
Broyden mixing:
rms(total) = 0.17952E+00 rms(broyden)= 0.17952E+00
rms(prec ) = 0.21341E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9279
2.1244 0.0758 1.1001 1.1001 0.8893 0.6028 0.6028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1498.85764895
-Hartree energ DENC = -5931.68846131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.01724276
PAW double counting = 5579.62585453 -5617.39771282
entropy T*S EENTRO = 0.00583013
eigenvalues EBANDS = -1006.73527343
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.99490176 eV
energy without entropy = -61.00073189 energy(sigma->0) = -60.99684514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.2583212E+04 (-0.2486035E+04)
number of electron 63.0000126 magnetization 1.0300162
augmentation part 8.2932585 magnetization 2.7630071
Broyden mixing:
rms(total) = 0.70560E+01 rms(broyden)= 0.69316E+01
rms(prec ) = 0.79755E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8269
2.1637 0.0758 1.1683 1.1683 0.8186 0.6081 0.6081 0.0043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1498.85764895
-Hartree energ DENC = -5930.00636219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.88086984
PAW double counting = 5590.51239823 -5627.94858017
entropy T*S EENTRO = -0.01485012
eigenvalues EBANDS = -3591.80797752
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2644.20688354 eV
energy without entropy = -2644.19203342 energy(sigma->0) = -2644.20193350
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) : 0.1821724E+04 (-0.1580877E+04)
number of electron 63.0000155 magnetization 1.0295658
augmentation part 8.2914676 magnetization 3.6289165
Broyden mixing:
rms(total) = 0.69644E+01 rms(broyden)= 0.67089E+01
rms(prec ) = 0.76802E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7350
2.1708 1.1630 1.1630 0.0758 0.8255 0.6058 0.6058 0.0020 0.0035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1498.85764895
-Hartree energ DENC = -5929.98309959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 313.93413448
PAW double counting = 5594.79328933 -5632.36707505
entropy T*S EENTRO = -0.02443990
eigenvalues EBANDS = -1774.01292060
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -822.48249295 eV
energy without entropy = -822.45805305 energy(sigma->0) = -822.47434632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1496
total energy-change (2. order) : 0.7707663E+03 (-0.4393532E+03)
number of electron 63.0000225 magnetization 1.0406361
augmentation part 9.1181493 magnetization 0.1671454
Broyden mixing:
rms(total) = 0.12354E+01 rms(broyden)= 0.15101E+00
rms(prec ) = 0.18002E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6858
2.1503 1.2905 1.1066 0.0758 0.8154 0.5919 0.5919 0.2295 0.0050 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1498.85764895
-Hartree energ DENC = -5930.04045225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 314.96939324
PAW double counting = 5594.10825733 -5631.63624882
entropy T*S EENTRO = 0.00582822
eigenvalues EBANDS = -1004.30055477
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -51.71615867 eV
energy without entropy = -51.72198688 energy(sigma->0) = -51.71810141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1672
total energy-change (2. order) :-0.7627710E+01 (-0.3371559E+00)
number of electron 63.0000224 magnetization 1.0330729
augmentation part 9.1166176 magnetization 0.1628647
Broyden mixing:
rms(total) = 0.27334E+00 rms(broyden)= 0.12038E+00
rms(prec ) = 0.14012E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7017
2.2270 1.2447 1.1708 0.0758 0.7780 0.5454 0.5454 0.6086 0.5181 0.0050
0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1498.85764895
-Hartree energ DENC = -5928.05402460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.21892838
PAW double counting = 5597.62066544 -5635.14673462
entropy T*S EENTRO = 0.00582720
eigenvalues EBANDS = -1009.16614865
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.34386846 eV
energy without entropy = -59.34969566 energy(sigma->0) = -59.34581086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1684
total energy-change (2. order) :-0.1562456E+01 (-0.8516303E-01)
number of electron 63.0000225 magnetization 1.0217725
augmentation part 9.1186827 magnetization 0.1480308
Broyden mixing:
rms(total) = 0.15220E+00 rms(broyden)= 0.14361E+00
rms(prec ) = 0.17090E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7152
2.3171 1.1779 1.1779 0.0758 0.5868 0.5868 0.7819 0.7819 0.6444 0.4464
0.0006 0.0050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1498.85764895
-Hartree energ DENC = -5927.08179892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.80346018
PAW double counting = 5603.45021966 -5640.92763469
entropy T*S EENTRO = 0.00582940
eigenvalues EBANDS = -1011.33401873
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.90632471 eV
energy without entropy = -60.91215411 energy(sigma->0) = -60.90826784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) : 0.3341806E+00 (-0.9907995E-02)
number of electron 63.0000225 magnetization 1.0253141
augmentation part 9.1158335 magnetization 0.1511520
Broyden mixing:
rms(total) = 0.13318E+00 rms(broyden)= 0.13274E+00
rms(prec ) = 0.15933E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7102
2.3546 1.1846 1.1846 0.0758 0.6122 0.6122 0.8219 0.8219 0.6607 0.5101
0.3893 0.0006 0.0050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1498.85764895
-Hartree energ DENC = -5927.21633363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.79692915
PAW double counting = 5602.50364281 -5639.98912082
entropy T*S EENTRO = 0.00583001
eigenvalues EBANDS = -1010.85071003
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.57214414 eV
energy without entropy = -60.57797415 energy(sigma->0) = -60.57408748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) : 0.5792435E-01 (-0.9615776E-03)
number of electron 63.0000225 magnetization 1.0302987
augmentation part 9.1158747 magnetization 0.1559904
Broyden mixing:
rms(total) = 0.12740E+00 rms(broyden)= 0.12738E+00
rms(prec ) = 0.15273E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7371
2.3622 1.2695 1.2695 0.7692 0.7692 0.0758 0.8946 0.6625 0.6625 0.5514
0.5514 0.4761 0.0050 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1498.85764895
-Hartree energ DENC = -5927.13311421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.79664415
PAW double counting = 5609.83169115 -5647.33317952
entropy T*S EENTRO = 0.00583047
eigenvalues EBANDS = -1010.85971021
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.51421979 eV
energy without entropy = -60.52005027 energy(sigma->0) = -60.51616328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1480
total energy-change (2. order) : 0.5936979E+01 (-0.5603793E+01)
number of electron 63.0000222 magnetization 1.0317828
augmentation part 9.1314729 magnetization 0.1419516
Broyden mixing:
rms(total) = 0.45246E+00 rms(broyden)= 0.45227E+00
rms(prec ) = 0.53862E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6871
2.3494 1.2703 1.2703 0.7761 0.7761 0.0758 0.8226 0.7071 0.6513 0.5618
0.5618 0.4749 0.0006 0.0038 0.0050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1498.85764895
-Hartree energ DENC = -5926.95195903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.79570921
PAW double counting = 5601.81474041 -5639.29416837
entropy T*S EENTRO = 0.00761516
eigenvalues EBANDS = -1005.12679705
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -54.57724129 eV
energy without entropy = -54.58485645 energy(sigma->0) = -54.57977968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1488
total energy-change (2. order) :-0.5362740E+01 (-0.3052517E+01)
number of electron 63.0000224 magnetization 1.0324114
augmentation part 9.1164134 magnetization 0.1583064
Broyden mixing:
rms(total) = 0.13516E+00 rms(broyden)= 0.13465E+00
rms(prec ) = 0.15560E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6477
2.3575 1.2674 1.2674 0.7808 0.7808 0.0758 0.8328 0.5664 0.5664 0.7013
0.6526 0.4720 0.0259 0.0107 0.0006 0.0050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1498.85764895
-Hartree energ DENC = -5926.89523686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.79777151
PAW double counting = 5646.27016310 -5683.95831361
entropy T*S EENTRO = 0.00583560
eigenvalues EBANDS = -1010.33781908
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.93998095 eV
energy without entropy = -59.94581655 energy(sigma->0) = -59.94192615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) :-0.4199878E+00 (-0.5958228E-01)
number of electron 63.0000225 magnetization 1.0314104
augmentation part 9.1167479 magnetization 0.1567850
Broyden mixing:
rms(total) = 0.12259E+00 rms(broyden)= 0.12257E+00
rms(prec ) = 0.14461E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6167
2.3652 1.2436 1.2436 0.8206 0.8206 0.7954 0.7313 0.6582 0.5165 0.5165
0.4556 0.0758 0.1109 0.1109 0.0143 0.0050 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1498.85764895
-Hartree energ DENC = -5926.87819908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.78968540
PAW double counting = 5631.44164153 -5669.03567189
entropy T*S EENTRO = 0.00583288
eigenvalues EBANDS = -1010.86087601
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.35996877 eV
energy without entropy = -60.36580166 energy(sigma->0) = -60.36191307
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.2087361E+00 (-0.4775793E-02)
number of electron 63.0000225 magnetization 1.0312277
augmentation part 9.1163111 magnetization 0.1568755
Broyden mixing:
rms(total) = 0.11361E+00 rms(broyden)= 0.11361E+00
rms(prec ) = 0.13479E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6111
2.3851 1.2309 1.2309 0.8593 0.8593 0.8424 0.6623 0.6623 0.5533 0.5533
0.4601 0.0758 0.2662 0.2662 0.0722 0.0146 0.0006 0.0050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1498.85764895
-Hartree energ DENC = -5926.79028786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.79286122
PAW double counting = 5622.81328237 -5660.39243760
entropy T*S EENTRO = 0.00583257
eigenvalues EBANDS = -1010.75810177
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.15123267 eV
energy without entropy = -60.15706524 energy(sigma->0) = -60.15317686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1716
total energy-change (2. order) : 0.1392017E+00 (-0.1765859E-02)
number of electron 63.0000225 magnetization 1.0331200
augmentation part 9.1159275 magnetization 0.1589379
Broyden mixing:
rms(total) = 0.10622E+00 rms(broyden)= 0.10622E+00
rms(prec ) = 0.12591E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6375
2.3913 1.1123 1.1123 1.1527 1.1527 0.9178 0.6518 0.6518 0.5984 0.5984
0.4139 0.4139 0.3864 0.3864 0.0758 0.0770 0.0145 0.0006 0.0050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1498.85764895
-Hartree energ DENC = -5926.67289177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.79504534
PAW double counting = 5620.47766990 -5658.04188960
entropy T*S EENTRO = 0.00583207
eigenvalues EBANDS = -1010.75341531
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.01203097 eV
energy without entropy = -60.01786305 energy(sigma->0) = -60.01397500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1456
total energy-change (2. order) : 0.3209831E+01 (-0.9557184E+00)
number of electron 63.0000222 magnetization 1.0328889
augmentation part 9.1148511 magnetization 0.1602055
Broyden mixing:
rms(total) = 0.25186E+00 rms(broyden)= 0.25180E+00
rms(prec ) = 0.29585E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6145
2.4002 1.1084 1.1084 1.1894 1.1894 0.8568 0.6036 0.6036 0.6550 0.6550
0.4485 0.4485 0.4061 0.4061 0.0758 0.0769 0.0372 0.0145 0.0050 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1498.85764895
-Hartree energ DENC = -5926.14852155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.78672644
PAW double counting = 5632.95554759 -5670.58448228
entropy T*S EENTRO = 0.00583439
eigenvalues EBANDS = -1007.99492312
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -56.80220015 eV
energy without entropy = -56.80803453 energy(sigma->0) = -56.80414494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1476
total energy-change (2. order) :-0.3847632E+01 (-0.8323043E+00)
number of electron 63.0000225 magnetization 1.0315312
augmentation part 9.1161710 magnetization 0.1572642
Broyden mixing:
rms(total) = 0.11169E+00 rms(broyden)= 0.11158E+00
rms(prec ) = 0.13248E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6504
2.4283 1.4193 1.4193 1.2001 1.2001 0.7331 0.7331 0.7064 0.7064 0.6908
0.5698 0.4000 0.4000 0.4149 0.4149 0.0758 0.0488 0.0768 0.0145 0.0006
0.0050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1498.85764895
-Hartree energ DENC = -5926.11183546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.79288250
PAW double counting = 5611.46323059 -5648.95687150
entropy T*S EENTRO = 0.00583075
eigenvalues EBANDS = -1012.02068715
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.64983189 eV
energy without entropy = -60.65566264 energy(sigma->0) = -60.65177548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) :-0.6836229E-01 (-0.1145882E-01)
number of electron 63.0000225 magnetization 1.0304117
augmentation part 9.1169760 magnetization 0.1556176
Broyden mixing:
rms(total) = 0.11270E+00 rms(broyden)= 0.11269E+00
rms(prec ) = 0.13583E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6680
2.5325 1.8590 1.8590 1.0429 1.0429 0.7092 0.7092 0.7807 0.6718 0.6718
0.4215 0.4215 0.4873 0.4873 0.3880 0.3880 0.0758 0.0504 0.0768 0.0145
0.0006 0.0050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1498.85764895
-Hartree energ DENC = -5926.05740312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.78636754
PAW double counting = 5613.33883980 -5650.80545913
entropy T*S EENTRO = 0.00583065
eigenvalues EBANDS = -1012.16398830
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.71819418 eV
energy without entropy = -60.72402483 energy(sigma->0) = -60.72013773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1828
total energy-change (2. order) :-0.2197230E-01 (-0.1666011E-03)
number of electron 63.0000225 magnetization 1.0282065
augmentation part 9.1171506 magnetization 0.1533646
Broyden mixing:
rms(total) = 0.11043E+00 rms(broyden)= 0.11043E+00
rms(prec ) = 0.13334E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6776
2.5487 2.0052 2.0052 1.0318 1.0318 0.6813 0.6813 0.7829 0.5040 0.5040
0.6650 0.6650 0.4397 0.4397 0.5442 0.0758 0.4363 0.3954 0.0506 0.0768
0.0145 0.0006 0.0050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1498.85764895
-Hartree energ DENC = -5925.95924604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.78651756
PAW double counting = 5626.76996927 -5664.23423875
entropy T*S EENTRO = 0.00583078
eigenvalues EBANDS = -1012.28661767
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.74016648 eV
energy without entropy = -60.74599726 energy(sigma->0) = -60.74211007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) : 0.6729052E-01 (-0.1810400E-03)
number of electron 63.0000225 magnetization 1.0251377
augmentation part 9.1176179 magnetization 0.1504654
Broyden mixing:
rms(total) = 0.10272E+00 rms(broyden)= 0.10272E+00
rms(prec ) = 0.12458E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7160
2.5282 2.1418 2.1418 0.8421 0.8421 1.0436 1.0436 0.7645 0.7645 0.7921
0.4150 0.4150 0.6454 0.6454 0.5449 0.5449 0.4227 0.4227 0.0758 0.0506
0.0768 0.0145 0.0050 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1498.85764895
-Hartree energ DENC = -5925.75964843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.78459790
PAW double counting = 5624.12332945 -5661.58338982
entropy T*S EENTRO = 0.00583098
eigenvalues EBANDS = -1012.42121442
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.67287596 eV
energy without entropy = -60.67870694 energy(sigma->0) = -60.67481962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1652
total energy-change (2. order) : 0.6442357E-01 (-0.2439884E-03)
number of electron 63.0000225 magnetization 1.0216560
augmentation part 9.1187585 magnetization 0.1472728
Broyden mixing:
rms(total) = 0.90322E-01 rms(broyden)= 0.90322E-01
rms(prec ) = 0.11031E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8425
3.2349 3.2349 2.5622 1.1080 1.1080 0.7927 0.7927 1.0673 1.0673 0.9847
0.4202 0.4202 0.6268 0.6268 0.6719 0.6719 0.6009 0.4241 0.4241 0.0758
0.0506 0.0768 0.0145 0.0050 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1498.85764895
-Hartree energ DENC = -5925.23215253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.77757626
PAW double counting = 5612.74991313 -5650.20920666
entropy T*S EENTRO = 0.00583133
eigenvalues EBANDS = -1012.87803231
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.60845238 eV
energy without entropy = -60.61428371 energy(sigma->0) = -60.61039616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.1885977E-01 (-0.1020521E-03)
number of electron 63.0000225 magnetization 1.0205978
augmentation part 9.1195486 magnetization 0.1463621
Broyden mixing:
rms(total) = 0.81900E-01 rms(broyden)= 0.81900E-01
rms(prec ) = 0.10017E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8991
5.1333 2.8648 2.5942 1.2603 1.2603 0.8138 0.8138 0.9847 0.9847 0.8541
0.4199 0.4199 0.7013 0.7013 0.6525 0.6525 0.5981 0.5981 0.4224 0.4224
0.0758 0.0506 0.0768 0.0145 0.0006 0.0050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1498.85764895
-Hartree energ DENC = -5924.73871643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.77215033
PAW double counting = 5618.75572963 -5656.21340845
entropy T*S EENTRO = 0.00583151
eigenvalues EBANDS = -1013.34879760
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.58959262 eV
energy without entropy = -60.59542413 energy(sigma->0) = -60.59153645
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1712
total energy-change (2. order) :-0.2473051E+04 (-0.2349439E+04)
number of electron 63.0000148 magnetization 1.0185806
augmentation part 8.3385764 magnetization 3.7540114
Broyden mixing:
rms(total) = 0.67341E+01 rms(broyden)= 0.65134E+01
rms(prec ) = 0.74422E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8652
5.0981 2.8737 2.6034 1.2619 1.2619 0.8140 0.8140 0.9826 0.9826 0.8576
0.4199 0.4199 0.7015 0.7015 0.6510 0.6510 0.5987 0.5987 0.0758 0.4224
0.4224 0.0768 0.0506 0.0145 0.0050 0.0000 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1498.85764895
-Hartree energ DENC = -5924.58364389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.77159587
PAW double counting = 5615.99857241 -5653.46986776
entropy T*S EENTRO = -0.01197503
eigenvalues EBANDS = -3486.52306569
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2533.64076569 eV
energy without entropy = -2533.62879066 energy(sigma->0) = -2533.63677402
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) : 0.2482836E+04 (-0.5023896E+03)
number of electron 63.0000224 magnetization 1.0109447
augmentation part 9.1009538 magnetization 0.1605226
Broyden mixing:
rms(total) = 0.13758E+01 rms(broyden)= 0.16545E+00
rms(prec ) = 0.19034E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8347
5.1033 2.8818 2.5983 1.2694 1.2694 0.9819 0.9819 0.8136 0.8136 0.8507
0.7009 0.7009 0.6488 0.6488 0.5982 0.5982 0.4199 0.4199 0.4224 0.4224
0.0758 0.0768 0.0506 0.0145 0.0050 0.0025 0.0025 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1498.85764895
-Hartree energ DENC = -5925.33576700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 315.42148954
PAW double counting = 5616.20936587 -5653.66262354
entropy T*S EENTRO = -0.01001417
eigenvalues EBANDS = -1008.60522883
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -50.80515975 eV
energy without entropy = -50.79514559 energy(sigma->0) = -50.80182170
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) :-0.2554846E+01 (-0.9301874E+01)
number of electron 63.0000220 magnetization 1.0122552
augmentation part 9.2299099 magnetization 0.0428230
Broyden mixing:
rms(total) = 0.89525E+00 rms(broyden)= 0.85418E+00
rms(prec ) = 0.11635E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8155
5.4534 2.8686 2.5353 1.2588 1.2588 0.9843 0.9843 0.8095 0.8095 0.7979
0.6986 0.6986 0.6850 0.6550 0.5938 0.5938 0.4199 0.4199 0.4224 0.4224
0.0758 0.0768 0.0506 0.0197 0.0197 0.0006 0.0050 0.0170 0.0145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1498.85764895
-Hartree energ DENC = -5926.25587218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.24849378
PAW double counting = 5621.34251923 -5658.91911766
entropy T*S EENTRO = 0.00583333
eigenvalues EBANDS = -1004.95948046
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -53.36000557 eV
energy without entropy = -53.36583891 energy(sigma->0) = -53.36195002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 1644
total energy-change (2. order) :-0.7003018E+01 (-0.2478948E+01)
number of electron 63.0000223 magnetization 1.0142453
augmentation part 9.1280195 magnetization 0.1479766
Broyden mixing:
rms(total) = 0.15328E+00 rms(broyden)= 0.13741E+00
rms(prec ) = 0.15975E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8013
5.8113 2.6263 2.6263 1.3386 1.1741 0.9963 0.9963 0.8167 0.8167 0.7136
0.7136 0.7396 0.7396 0.6341 0.5958 0.5958 0.4199 0.4199 0.4223 0.4223
0.0758 0.0697 0.0697 0.0768 0.0506 0.0243 0.0315 0.0006 0.0050 0.0145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1498.85764895
-Hartree energ DENC = -5926.85781640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.81023761
PAW double counting = 5625.25943921 -5662.82779646
entropy T*S EENTRO = 0.00583330
eigenvalues EBANDS = -1010.93053935
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.36302371 eV
energy without entropy = -60.36885700 energy(sigma->0) = -60.36496814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
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| |
| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| Error EDDDAV: Call to ZHEGV failed. Returncode = 7 1 8 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
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