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 2026.02.02 00:02:16
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
MAGMOM = 0.054 0.06 0.006 0.131 0.186 0.011 0.002 0.049 0.004 0 2*0.001 -0.001 0.003 0.001 6*0 -0.003 0.746
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.77 0.32 0.75
NPAR = 4
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom 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 Si 05Jan2001
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 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 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
POTCAR: PAW_PBE N 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
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 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
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 = 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
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 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 3 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 5 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (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 0.621 0.879 0.482- 13 0.91
2 0.486 0.548 0.442-
3 0.034 0.275 0.661- 14 1.37
4 0.982 0.412 0.239- 6 0.87
5 0.651 0.906 0.015-
6 0.998 0.407 0.154- 11 0.65 4 0.87
7 0.237 0.823 0.676-
8 0.803 0.297 0.305-
9 0.317 0.842 0.299-
10 0.599 0.846 0.126-
11 0.023 0.457 0.122- 6 0.65
12 0.474 0.139 0.092-
13 0.629 0.893 0.571- 1 0.91
14 0.012 0.245 0.529- 3 1.37
15 0.720 0.042 0.756-
16 0.128 0.944 0.652-
17 0.635 0.503 0.030-
18 0.260 0.206 0.533-
19 0.892 0.551 0.127-
20 0.467 0.051 0.223-
21 0.007 0.482 0.803-
22 0.806 0.487 0.520-
23 0.720 0.771 0.263-
-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| The distance between some ions is very small. Please check the |
| nearest-neighbor list in the OUTCAR file. |
| I HOPE YOU KNOW WHAT YOU ARE DOING! |
| |
-----------------------------------------------------------------------------
LATTYP: Found a simple tetragonal cell.
ALAT = 10.0000000000
C/A-ratio = 1.1000000000
Lattice vectors:
A1 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.0000000000)
A3 = ( 11.0000000000, 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 : 1100.0000
direct lattice vectors reciprocal lattice vectors
11.000000000 0.000000000 0.000000000 0.090909091 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
11.000000000 10.000000000 10.000000000 0.090909091 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.620653850 0.878676860 0.481576340
0.486045430 0.548242070 0.441771780
0.033744460 0.274616020 0.660824020
0.982084700 0.411925490 0.238835610
0.650578390 0.905869360 0.015152000
0.998102380 0.407090280 0.153966800
0.237380580 0.823401090 0.675599240
0.802603670 0.297341110 0.304713810
0.316548750 0.842497540 0.298604310
0.599112380 0.845900710 0.125820260
0.022552320 0.457011670 0.121893170
0.474178800 0.138938810 0.091937040
0.628941420 0.893303630 0.571351220
0.011961340 0.245476830 0.529208270
0.720172060 0.042108540 0.755933810
0.128180450 0.943983510 0.652411720
0.634849620 0.503321350 0.029543640
0.259765480 0.205709830 0.532930860
0.891875480 0.551120370 0.127145870
0.467438680 0.050756750 0.222506690
0.007234890 0.481836600 0.802931620
0.806260840 0.486976550 0.519853110
0.719633210 0.770593960 0.263106300
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
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
----------------------------------------------------------------------------------------
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)
0.045454545 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000
Length of vectors
0.045454545 0.050000000 0.050000000
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
0.045455 0.000000 0.000000 1.000000
0.000000 0.050000 0.000000 1.000000
0.000000 0.000000 0.050000 1.000000
0.045455 0.050000 0.000000 1.000000
0.045455 0.000000 0.050000 1.000000
0.000000 0.050000 0.050000 1.000000
0.045455 0.050000 0.050000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 40
number of dos NEDOS = 301 number of ions NIONS = 23
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 135000
max r-space proj IRMAX = 2352 max aug-charges IRDMAX= 4302
dimension x,y,z NGX = 54 NGY = 50 NGZ = 50
dimension x,y,z NGXF= 108 NGYF= 100 NGZF= 100
support grid NGXF= 108 NGYF= 100 NGZF= 100
ions per type = 1 2 4 15 1
NGX,Y,Z is equivalent to a cutoff of 8.16, 8.31, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.32, 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. 17.94 16.31 16.31*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 -0.00050
ROPT = -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= -0.277E-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 = 16.00 28.09 12.01 1.00 14.00
Ionic Valenz
ZVAL = 6.00 4.00 4.00 1.00 5.00
Atomic Wigner-Seitz radii
RWIGS = 0.73 1.11 0.77 0.32 0.75
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 50.0000 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 = 0.63E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 47.83 322.75
Fermi-wavevector in a.u.,A,eV,Ry = 0.584253 1.104077 4.644363 0.341351
Thomas-Fermi vector in A = 1.629875
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 15
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 : 1100.00
direct lattice vectors reciprocal lattice vectors
11.000000000 0.000000000 0.000000000 0.090909091 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
11.000000000 10.000000000 10.000000000 0.090909091 0.100000000 0.100000000
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.04545455 0.00000000 0.00000000 0.125
0.00000000 0.05000000 0.00000000 0.125
0.00000000 0.00000000 0.05000000 0.125
0.04545455 0.05000000 0.00000000 0.125
0.04545455 0.00000000 0.05000000 0.125
0.00000000 0.05000000 0.05000000 0.125
0.04545455 0.05000000 0.05000000 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)
0.62065385 0.87867686 0.48157634
0.48604543 0.54824207 0.44177178
0.03374446 0.27461602 0.66082402
0.98208470 0.41192549 0.23883561
0.65057839 0.90586936 0.01515200
0.99810238 0.40709028 0.15396680
0.23738058 0.82340109 0.67559924
0.80260367 0.29734111 0.30471381
0.31654875 0.84249754 0.29860431
0.59911238 0.84590071 0.12582026
0.02255232 0.45701167 0.12189317
0.47417880 0.13893881 0.09193704
0.62894142 0.89330363 0.57135122
0.01196134 0.24547683 0.52920827
0.72017206 0.04210854 0.75593381
0.12818045 0.94398351 0.65241172
0.63484962 0.50332135 0.02954364
0.25976548 0.20570983 0.53293086
0.89187548 0.55112037 0.12714587
0.46743868 0.05075675 0.22250669
0.00723489 0.48183660 0.80293162
0.80626084 0.48697655 0.51985311
0.71963321 0.77059396 0.26310630
position of ions in cartesian coordinates (Angst):
6.82719235 8.78676860 4.81576340
5.34649973 5.48242070 4.41771780
0.37118906 2.74616020 6.60824020
10.80293170 4.11925490 2.38835610
7.15636229 9.05869360 0.15152000
10.97912618 4.07090280 1.53966800
2.61118638 8.23401090 6.75599240
8.82864037 2.97341110 3.04713810
3.48203625 8.42497540 2.98604310
6.59023618 8.45900710 1.25820260
0.24807552 4.57011670 1.21893170
5.21596680 1.38938810 0.91937040
6.91835562 8.93303630 5.71351220
0.13157474 2.45476830 5.29208270
7.92189266 0.42108540 7.55933810
1.40998495 9.43983510 6.52411720
6.98334582 5.03321350 0.29543640
2.85742028 2.05709830 5.32930860
9.81063028 5.51120370 1.27145870
5.14182548 0.50756750 2.22506690
0.07958379 4.81836600 8.02931620
8.86886924 4.86976550 5.19853110
7.91596531 7.70593960 2.63106300
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 20031
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 19940
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 19980
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 19980
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 20012
k-point 6 : 0.5000 0.0000 0.5000 plane waves: 20012
k-point 7 : 0.0000 0.5000 0.5000 plane waves: 19992
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 19992
maximum and minimum number of plane-waves per node : 20031 19940
maximum number of plane-waves: 20031
maximum index in each direction:
IXMAX= 17 IYMAX= 16 IZMAX= 16
IXMIN= -18 IYMIN= -16 IZMIN= -16
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 72 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 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 133280. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 2253. kBytes
fftplans : 9805. kBytes
grid : 39441. kBytes
one-center: 141. kBytes
wavefun : 51640. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 35 NGY = 33 NGZ = 33
(NGX =108 NGY =100 NGZ =100)
gives a total of 38115 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization 1.2510000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2230
Maximum index for augmentation-charges 1015 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.172
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) : 0.2669639E+03 (-0.1311403E+04)
number of electron 50.0000000 magnetization 1.2510000
augmentation part 50.0000000 magnetization 1.2510000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -189.42440687
-Hartree energ DENC = -1089.61655266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 101.88945855
PAW double counting = 1193.74450417 -1163.95454741
entropy T*S EENTRO = -0.00160323
eigenvalues EBANDS = -272.42325535
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 266.96390384 eV
energy without entropy = 266.96550706 energy(sigma->0) = 266.96443824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.2623190E+03 (-0.2508541E+03)
number of electron 50.0000000 magnetization 1.2510000
augmentation part 50.0000000 magnetization 1.2510000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -189.42440687
-Hartree energ DENC = -1089.61655266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 101.88945855
PAW double counting = 1193.74450417 -1163.95454741
entropy T*S EENTRO = -0.00600280
eigenvalues EBANDS = -534.73790350
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.64485612 eV
energy without entropy = 4.65085892 energy(sigma->0) = 4.64685705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1544
total energy-change (2. order) :-0.5767897E+02 (-0.5465976E+02)
number of electron 50.0000000 magnetization 1.2510000
augmentation part 50.0000000 magnetization 1.2510000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -189.42440687
-Hartree energ DENC = -1089.61655266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 101.88945855
PAW double counting = 1193.74450417 -1163.95454741
entropy T*S EENTRO = -0.01228848
eigenvalues EBANDS = -592.41059194
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -53.03411800 eV
energy without entropy = -53.02182952 energy(sigma->0) = -53.03002184
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1592
total energy-change (2. order) :-0.3267665E+01 (-0.2969653E+01)
number of electron 50.0000000 magnetization 1.2510000
augmentation part 50.0000000 magnetization 1.2510000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -189.42440687
-Hartree energ DENC = -1089.61655266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 101.88945855
PAW double counting = 1193.74450417 -1163.95454741
entropy T*S EENTRO = -0.03654171
eigenvalues EBANDS = -595.65400404
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -56.30178333 eV
energy without entropy = -56.26524162 energy(sigma->0) = -56.28960276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) :-0.1393429E+00 (-0.1366551E+00)
number of electron 50.0000066 magnetization 1.2273925
augmentation part 1.2729754 magnetization 0.1699008
Broyden mixing:
rms(total) = 0.27014E+01 rms(broyden)= 0.26990E+01
rms(prec ) = 0.38661E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -189.42440687
-Hartree energ DENC = -1089.61655266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 101.88945855
PAW double counting = 1193.74450417 -1163.95454741
entropy T*S EENTRO = -0.04130963
eigenvalues EBANDS = -595.78857899
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -56.44112621 eV
energy without entropy = -56.39981658 energy(sigma->0) = -56.42735633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.6576288E+00 (-0.1268777E+02)
number of electron 49.9999973 magnetization 1.0668006
augmentation part 0.2063108 magnetization 1.0467104
Broyden mixing:
rms(total) = 0.39635E+01 rms(broyden)= 0.39584E+01
rms(prec ) = 0.63564E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3634
0.3634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -189.42440687
-Hartree energ DENC = -1200.87794940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66334858
PAW double counting = 1689.02512292 -1660.41701005
entropy T*S EENTRO = 0.06943037
eigenvalues EBANDS = -489.88759722
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.09875505 eV
energy without entropy = -57.16818542 energy(sigma->0) = -57.12189850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1384
total energy-change (2. order) : 0.2134383E+02 (-0.9003833E+01)
number of electron 50.0000058 magnetization 1.1464886
augmentation part 0.5217451 magnetization -0.3609528
Broyden mixing:
rms(total) = 0.18247E+01 rms(broyden)= 0.18177E+01
rms(prec ) = 0.29289E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4469
0.6125 0.2813
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -189.42440687
-Hartree energ DENC = -1175.04557844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.89972177
PAW double counting = 1759.11880683 -1730.37094308
entropy T*S EENTRO = -0.01846955
eigenvalues EBANDS = -493.66436406
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -35.75492676 eV
energy without entropy = -35.73645722 energy(sigma->0) = -35.74877025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.1067428E+00 (-0.3945154E+01)
number of electron 50.0000061 magnetization 1.0149210
augmentation part 1.1043795 magnetization 0.4036754
Broyden mixing:
rms(total) = 0.19448E+01 rms(broyden)= 0.19431E+01
rms(prec ) = 0.31152E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5177
1.0571 0.2480 0.2480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -189.42440687
-Hartree energ DENC = -1171.20096896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.65854991
PAW double counting = 1881.48616485 -1852.82753992
entropy T*S EENTRO = 0.02460804
eigenvalues EBANDS = -497.32838325
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -35.86166957 eV
energy without entropy = -35.88627761 energy(sigma->0) = -35.86987225
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) : 0.5772430E+01 (-0.5631478E+00)
number of electron 50.0000054 magnetization 1.0539148
augmentation part 0.8556927 magnetization -0.2499686
Broyden mixing:
rms(total) = 0.98320E+00 rms(broyden)= 0.98182E+00
rms(prec ) = 0.14629E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5263
1.2202 0.2808 0.2808 0.3235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -189.42440687
-Hartree energ DENC = -1193.95025206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.06936770
PAW double counting = 2147.43500930 -2118.97267620
entropy T*S EENTRO = 0.00764248
eigenvalues EBANDS = -470.00423088
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -30.08923992 eV
energy without entropy = -30.09688239 energy(sigma->0) = -30.09178741
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) :-0.3652669E+00 (-0.7058165E+00)
number of electron 50.0000045 magnetization 1.1556233
augmentation part 0.4791963 magnetization -0.8009490
Broyden mixing:
rms(total) = 0.10480E+01 rms(broyden)= 0.10464E+01
rms(prec ) = 0.16604E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4608
1.2021 0.3375 0.3375 0.2135 0.2135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -189.42440687
-Hartree energ DENC = -1203.14729962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.67289695
PAW double counting = 2262.40226523 -2233.96685050
entropy T*S EENTRO = -0.04515392
eigenvalues EBANDS = -461.69626469
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -30.45450679 eV
energy without entropy = -30.40935287 energy(sigma->0) = -30.43945548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) : 0.2546365E+00 (-0.2865480E+00)
number of electron 50.0000045 magnetization 1.2185245
augmentation part 0.6665995 magnetization -0.7868495
Broyden mixing:
rms(total) = 0.82033E+00 rms(broyden)= 0.81907E+00
rms(prec ) = 0.95112E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3943
1.2067 0.4008 0.2734 0.2213 0.2213 0.0426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -189.42440687
-Hartree energ DENC = -1202.26075100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.88217055
PAW double counting = 2309.88667757 -2281.41462188
entropy T*S EENTRO = -0.00879446
eigenvalues EBANDS = -462.61045081
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -30.19987026 eV
energy without entropy = -30.19107580 energy(sigma->0) = -30.19693877
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) :-0.2637892E+00 (-0.3727308E-01)
number of electron 50.0000046 magnetization 1.1969158
augmentation part 0.6974305 magnetization -0.8654035
Broyden mixing:
rms(total) = 0.81221E+00 rms(broyden)= 0.81197E+00
rms(prec ) = 0.87778E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3602
1.2086 0.4034 0.2440 0.2304 0.2304 0.1024 0.1024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -189.42440687
-Hartree energ DENC = -1202.09222775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 109.04243107
PAW double counting = 2318.40789210 -2289.92134327
entropy T*S EENTRO = -0.01703363
eigenvalues EBANDS = -463.20927776
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -30.46365948 eV
energy without entropy = -30.44662585 energy(sigma->0) = -30.45798160
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1312
total energy-change (2. order) : 0.1675447E+00 (-0.8657156E-02)
number of electron 50.0000046 magnetization 1.2005334
augmentation part 0.7115447 magnetization -0.8690932
Broyden mixing:
rms(total) = 0.80538E+00 rms(broyden)= 0.80535E+00
rms(prec ) = 0.87492E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3871
1.2075 0.2965 0.2965 0.4263 0.2800 0.2274 0.2274 0.1352
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -189.42440687
-Hartree energ DENC = -1201.56926244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.99561664
PAW double counting = 2316.62064894 -2288.13230405
entropy T*S EENTRO = -0.02103354
eigenvalues EBANDS = -463.51568007
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -30.29611475 eV
energy without entropy = -30.27508121 energy(sigma->0) = -30.28910357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1336
total energy-change (2. order) :-0.7245968E-01 (-0.4167267E-02)
number of electron 50.0000047 magnetization 1.2380446
augmentation part 0.7182055 magnetization -0.6626048
Broyden mixing:
rms(total) = 0.83166E+00 rms(broyden)= 0.83164E+00
rms(prec ) = 0.90880E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3968
1.2109 0.3990 0.3990 0.4624 0.2240 0.2342 0.2342 0.2627 0.1444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -189.42440687
-Hartree energ DENC = -1201.63485800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 109.00557792
PAW double counting = 2315.55391031 -2287.06766977
entropy T*S EENTRO = -0.01008100
eigenvalues EBANDS = -463.54135365
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -30.36857442 eV
energy without entropy = -30.35849343 energy(sigma->0) = -30.36521409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1368
total energy-change (2. order) :-0.5785846E-01 (-0.3129789E-01)
number of electron 50.0000047 magnetization 1.2348761
augmentation part 0.7236520 magnetization -1.3688357
Broyden mixing:
rms(total) = 0.83518E+00 rms(broyden)= 0.83511E+00
rms(prec ) = 0.93208E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3708
1.2116 0.4011 0.4011 0.4656 0.2583 0.2356 0.2356 0.2566 0.1450 0.0969
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -189.42440687
-Hartree energ DENC = -1201.66299429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 109.01133142
PAW double counting = 2316.07356815 -2287.58713389
entropy T*S EENTRO = -0.04464129
eigenvalues EBANDS = -463.54246275
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -30.42643288 eV
energy without entropy = -30.38179159 energy(sigma->0) = -30.41155245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) : 0.4947621E-02 (-0.4185248E-03)
number of electron 50.0000047 magnetization 1.1836552
augmentation part 0.7237759 magnetization -1.4052101
Broyden mixing:
rms(total) = 0.83332E+00 rms(broyden)= 0.83332E+00
rms(prec ) = 0.93437E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4107
1.2024 0.6046 0.6046 0.4291 0.5135 0.2377 0.2377 0.2492 0.1754 0.1447
0.1191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -189.42440687
-Hartree energ DENC = -1201.64553727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 109.00918584
PAW double counting = 2316.05932983 -2287.57268734
entropy T*S EENTRO = -0.04719847
eigenvalues EBANDS = -463.55047761
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -30.42148526 eV
energy without entropy = -30.37428679 energy(sigma->0) = -30.40575244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1552
total energy-change (2. order) : 0.1049977E-01 (-0.4501367E-01)
number of electron 50.0000047 magnetization 1.2277039
augmentation part 0.7251450 magnetization -0.7794991
Broyden mixing:
rms(total) = 0.76042E+00 rms(broyden)= 0.76013E+00
rms(prec ) = 0.85641E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4170
1.2118 0.7163 0.7163 0.4799 0.5049 0.1720 0.2352 0.2352 0.2523 0.2323
0.1471 0.1009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -189.42440687
-Hartree energ DENC = -1201.45422697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 109.02288525
PAW double counting = 2317.49892043 -2289.00736013
entropy T*S EENTRO = -0.01321529
eigenvalues EBANDS = -463.78388855
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -30.41098549 eV
energy without entropy = -30.39777021 energy(sigma->0) = -30.40658040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.2275149E+00 (-0.4149720E-01)
number of electron 50.0000044 magnetization 1.3206133
augmentation part 0.7065040 magnetization -0.6983276
Broyden mixing:
rms(total) = 0.72824E+00 rms(broyden)= 0.72793E+00
rms(prec ) = 0.80890E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3927
1.2110 0.7150 0.7150 0.4854 0.4943 0.1713 0.2482 0.2362 0.2362 0.1709
0.1709 0.1427 0.1074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -189.42440687
-Hartree energ DENC = -1202.45919702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 109.19141477
PAW double counting = 2327.18965349 -2298.69841160
entropy T*S EENTRO = -0.02437863
eigenvalues EBANDS = -463.16348117
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -30.63850040 eV
energy without entropy = -30.61412177 energy(sigma->0) = -30.63037419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1576
total energy-change (2. order) :-0.2038991E+00 (-0.1938752E-01)
number of electron 50.0000046 magnetization 1.3358176
augmentation part 0.7293353 magnetization -0.7512217
Broyden mixing:
rms(total) = 0.73416E+00 rms(broyden)= 0.73408E+00
rms(prec ) = 0.83182E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4252
1.2128 0.7183 0.7183 0.5310 0.4482 0.4482 0.4923 0.1707 0.2362 0.2362
0.2576 0.2332 0.1459 0.1035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -189.42440687
-Hartree energ DENC = -1202.54887651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 109.28940925
PAW double counting = 2326.18327772 -2297.69468304
entropy T*S EENTRO = -0.03904744
eigenvalues EBANDS = -463.35837922
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -30.84239949 eV
energy without entropy = -30.80335204 energy(sigma->0) = -30.82938367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.3672426E-01 (-0.6177910E-02)
number of electron 50.0000046 magnetization 1.2989226
augmentation part 0.7305331 magnetization -0.7221286
Broyden mixing:
rms(total) = 0.73058E+00 rms(broyden)= 0.73055E+00
rms(prec ) = 0.83234E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4181
1.2114 0.7114 0.7114 0.5468 0.5176 0.5176 0.4922 0.1706 0.2353 0.2353
0.2485 0.2122 0.2122 0.1455 0.1036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -189.42440687
-Hartree energ DENC = -1202.70584426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 109.34932947
PAW double counting = 2327.86620063 -2299.37672610
entropy T*S EENTRO = -0.03594142
eigenvalues EBANDS = -463.30204182
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -30.87912374 eV
energy without entropy = -30.84318232 energy(sigma->0) = -30.86714327
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.5300636E-01 (-0.4892911E-01)
number of electron 50.0000045 magnetization 1.2801640
augmentation part 0.7303088 magnetization -0.9422414
Broyden mixing:
rms(total) = 0.74988E+00 rms(broyden)= 0.74954E+00
rms(prec ) = 0.89962E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3909
1.2114 0.7074 0.7074 0.5471 0.5122 0.5122 0.4916 0.1706 0.2355 0.2355
0.2498 0.2062 0.1449 0.1814 0.1035 0.0379
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -189.42440687
-Hartree energ DENC = -1202.66454558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 109.46437777
PAW double counting = 2331.49926427 -2303.00298944
entropy T*S EENTRO = -0.03834356
eigenvalues EBANDS = -463.51579334
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -30.93213011 eV
energy without entropy = -30.89378655 energy(sigma->0) = -30.91934892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1304
total energy-change (2. order) : 0.2393473E-01 (-0.2921778E-02)
number of electron 50.0000046 magnetization 1.4398582
augmentation part 0.7298314 magnetization -0.6519438
Broyden mixing:
rms(total) = 0.73987E+00 rms(broyden)= 0.73986E+00
rms(prec ) = 0.87335E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4738
1.2140 0.8367 0.8367 0.5585 0.5342 0.5342 0.6139 0.6139 0.5253 0.1705
0.3818 0.2365 0.2365 0.2739 0.2390 0.1457 0.1036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -189.42440687
-Hartree energ DENC = -1202.66447224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 109.47856828
PAW double counting = 2331.01505908 -2302.51857184
entropy T*S EENTRO = -0.03671719
eigenvalues EBANDS = -463.50796123
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -30.90819537 eV
energy without entropy = -30.87147818 energy(sigma->0) = -30.89595631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.8797361E-01 (-0.2141160E-01)
number of electron 50.0000047 magnetization 1.4402655
augmentation part 0.7534261 magnetization -1.0522584
Broyden mixing:
rms(total) = 0.77646E+00 rms(broyden)= 0.77630E+00
rms(prec ) = 0.96190E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4555
1.2149 0.8321 0.8321 0.5598 0.5381 0.5381 0.6110 0.6110 0.5301 0.3878
0.2365 0.2365 0.2735 0.2388 0.1705 0.1457 0.1036 0.1396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -189.42440687
-Hartree energ DENC = -1202.17577010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 109.39840544
PAW double counting = 2331.02070927 -2302.51304739
entropy T*S EENTRO = -0.03595806
eigenvalues EBANDS = -464.01640790
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -30.99616899 eV
energy without entropy = -30.96021092 energy(sigma->0) = -30.98418296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) : 0.1159004E-01 (-0.1217220E-02)
number of electron 50.0000047 magnetization 1.3873907
augmentation part 0.7536422 magnetization -1.1012505
Broyden mixing:
rms(total) = 0.77613E+00 rms(broyden)= 0.77612E+00
rms(prec ) = 0.96105E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4389
1.2163 0.7782 0.7782 0.5619 0.5923 0.5923 0.4381 0.4381 0.5311 0.3108
0.3108 0.1705 0.3857 0.2365 0.2365 0.2734 0.2388 0.1457 0.1036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -189.42440687
-Hartree energ DENC = -1202.18473606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 109.40226737
PAW double counting = 2331.04974067 -2302.54217862
entropy T*S EENTRO = -0.03634173
eigenvalues EBANDS = -463.99923035
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -30.98457895 eV
energy without entropy = -30.94823722 energy(sigma->0) = -30.97246504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1296
total energy-change (2. order) : 0.1126087E-01 (-0.3413883E-02)
number of electron 50.0000047 magnetization 1.2869814
augmentation part 0.7476784 magnetization -1.0879557
Broyden mixing:
rms(total) = 0.77251E+00 rms(broyden)= 0.77250E+00
rms(prec ) = 0.95255E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5031
1.2197 0.9398 0.9398 0.7687 0.7687 0.6014 0.5057 0.5057 0.5913 0.5913
0.5360 0.1705 0.3791 0.2365 0.2365 0.3130 0.2710 0.2385 0.1457 0.1036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -189.42440687
-Hartree energ DENC = -1202.40606089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 109.45675001
PAW double counting = 2332.08195053 -2303.58492994
entropy T*S EENTRO = -0.03406697
eigenvalues EBANDS = -463.81286058
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -30.97331808 eV
energy without entropy = -30.93925111 energy(sigma->0) = -30.96196242
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.7101400E-01 (-0.2151071E-01)
number of electron 50.0000046 magnetization 1.3298732
augmentation part 0.7456682 magnetization -0.8801472
Broyden mixing:
rms(total) = 0.76752E+00 rms(broyden)= 0.76744E+00
rms(prec ) = 0.95482E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5425
1.2179 0.9559 0.9559 0.9712 0.9712 0.6576 0.5575 0.5575 0.6667 0.6667
0.1705 0.5215 0.4469 0.4469 0.3953 0.2365 0.2365 0.2726 0.2386 0.1457
0.1036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -189.42440687
-Hartree energ DENC = -1202.61425124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 109.58643065
PAW double counting = 2334.02542556 -2305.55126808
entropy T*S EENTRO = -0.02902455
eigenvalues EBANDS = -463.78754419
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -31.04433208 eV
energy without entropy = -31.01530753 energy(sigma->0) = -31.03465723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1592
total energy-change (2. order) :-0.2156622E+00 (-0.7253638E-01)
number of electron 50.0000045 magnetization 1.8791794
augmentation part 0.7491499 magnetization -0.0023127
Broyden mixing:
rms(total) = 0.72214E+00 rms(broyden)= 0.72173E+00
rms(prec ) = 0.94754E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6072
1.2749 1.2749 1.2101 1.0556 1.0556 0.8327 0.8327 0.7306 0.5766 0.5766
0.5313 0.5313 0.5342 0.5342 0.1705 0.4041 0.2365 0.2365 0.2725 0.2386
0.1457 0.1036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -189.42440687
-Hartree energ DENC = -1203.21217037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 109.88351855
PAW double counting = 2344.21144139 -2315.73468199
entropy T*S EENTRO = -0.03137058
eigenvalues EBANDS = -463.70263099
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -31.25999424 eV
energy without entropy = -31.22862365 energy(sigma->0) = -31.24953738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1496
total energy-change (2. order) :-0.1621125E-01 (-0.3973644E+00)
number of electron 50.0000043 magnetization 2.0436097
augmentation part 0.7041679 magnetization -0.9758383
Broyden mixing:
rms(total) = 0.62769E+00 rms(broyden)= 0.62515E+00
rms(prec ) = 0.70037E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5968
1.2891 1.2891 1.2399 1.0680 1.0680 0.8539 0.8539 0.7388 0.5788 0.5788
0.5351 0.5351 0.4943 0.4943 0.1705 0.4098 0.2365 0.2365 0.1457 0.2386
0.2728 0.2945 0.1036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -189.42440687
-Hartree energ DENC = -1203.29099834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 110.37714294
PAW double counting = 2375.83382175 -2347.28238606
entropy T*S EENTRO = -0.06256808
eigenvalues EBANDS = -464.17711747
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -31.27620549 eV
energy without entropy = -31.21363742 energy(sigma->0) = -31.25534947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) :-0.2324633E+00 (-0.7329741E-01)
number of electron 50.0000041 magnetization 2.1531161
augmentation part 0.6646490 magnetization -1.1760723
Broyden mixing:
rms(total) = 0.59169E+00 rms(broyden)= 0.59118E+00
rms(prec ) = 0.66817E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5894
1.3042 1.3042 1.0615 1.0615 1.2266 0.7456 0.5809 0.5809 0.8400 0.8400
0.1705 0.5143 0.5143 0.5033 0.5033 0.4056 0.3775 0.3775 0.2365 0.2365
0.2725 0.2386 0.1457 0.1036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -189.42440687
-Hartree energ DENC = -1203.91015085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 110.53591821
PAW double counting = 2386.81087017 -2358.25841981
entropy T*S EENTRO = -0.05121022
eigenvalues EBANDS = -463.96157606
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -31.50866880 eV
energy without entropy = -31.45745857 energy(sigma->0) = -31.49159872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) :-0.1144587E+00 (-0.2218947E-01)
number of electron 50.0000039 magnetization 2.1763986
augmentation part 0.6473446 magnetization -1.3252468
Broyden mixing:
rms(total) = 0.58782E+00 rms(broyden)= 0.58758E+00
rms(prec ) = 0.66256E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5880
1.2966 1.2966 1.0572 1.0572 1.2334 0.7488 0.8408 0.8408 0.5817 0.5817
0.4723 0.4723 0.5216 0.5216 0.1705 0.5043 0.5043 0.4111 0.3549 0.2365
0.2365 0.2726 0.2386 0.1457 0.1036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -189.42440687
-Hartree energ DENC = -1204.26370881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 110.68526324
PAW double counting = 2392.54003777 -2363.99294471
entropy T*S EENTRO = -0.03096145
eigenvalues EBANDS = -463.88671331
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -31.62312750 eV
energy without entropy = -31.59216605 energy(sigma->0) = -31.61280702
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1360
total energy-change (2. order) :-0.8135982E-01 (-0.9895862E-02)
number of electron 50.0000041 magnetization 2.3170295
augmentation part 0.6632332 magnetization -1.3186091
Broyden mixing:
rms(total) = 0.56780E+00 rms(broyden)= 0.56776E+00
rms(prec ) = 0.63291E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6335
1.0254 1.0254 1.1224 1.1224 1.1438 1.1438 1.2122 0.7609 0.5842 0.5842
0.9214 0.9214 0.1705 0.5651 0.5651 0.5492 0.4770 0.4770 0.4639 0.4036
0.2365 0.2365 0.2725 0.2386 0.1457 0.1036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -189.42440687
-Hartree energ DENC = -1203.72018022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 110.69970822
PAW double counting = 2392.59057408 -2364.03697374
entropy T*S EENTRO = -0.03203081
eigenvalues EBANDS = -464.53148460
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -31.70448731 eV
energy without entropy = -31.67245650 energy(sigma->0) = -31.69381038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1384
total energy-change (2. order) :-0.7462764E-02 (-0.1779232E+00)
number of electron 50.0000046 magnetization 2.9708585
augmentation part 0.7287374 magnetization -0.9056513
Broyden mixing:
rms(total) = 0.60581E+00 rms(broyden)= 0.60530E+00
rms(prec ) = 0.68978E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6509
1.0474 1.0474 1.1408 1.1408 1.1280 1.1280 0.7671 1.0847 0.5848 0.5848
0.9170 0.9170 0.7985 0.7985 0.6189 0.6189 0.5071 0.5071 0.1705 0.4326
0.4020 0.2365 0.2365 0.2725 0.2386 0.1457 0.1036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -189.42440687
-Hartree energ DENC = -1202.83599544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 111.07956444
PAW double counting = 2400.07548339 -2371.51700943
entropy T*S EENTRO = -0.01540917
eigenvalues EBANDS = -465.82448362
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -31.71195008 eV
energy without entropy = -31.69654091 energy(sigma->0) = -31.70681369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) : 0.8282398E+01 (-0.2593237E+01)
number of electron 50.0000043 magnetization 3.4773979
augmentation part 0.7127333 magnetization -1.2743634
Broyden mixing:
rms(total) = 0.75310E+00 rms(broyden)= 0.75267E+00
rms(prec ) = 0.88655E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6453
1.2275 1.2275 1.0472 1.0472 1.0451 1.0451 1.0649 1.0649 0.7687 1.0408
0.5849 0.5849 0.7443 0.7443 0.6918 0.1705 0.5027 0.5027 0.5002 0.4051
0.4129 0.4129 0.2365 0.2365 0.2725 0.2386 0.1457 0.1036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -189.42440687
-Hartree energ DENC = -1204.55947027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.42505163
PAW double counting = 2421.81365570 -2393.26755974
entropy T*S EENTRO = -0.00876006
eigenvalues EBANDS = -461.15836870
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -23.42955167 eV
energy without entropy = -23.42079162 energy(sigma->0) = -23.42663166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1544
total energy-change (2. order) : 0.1010530E+02 (-0.1124758E+01)
number of electron 50.0000043 magnetization 3.4876106
augmentation part 0.7315955 magnetization -1.9197016
Broyden mixing:
rms(total) = 0.10883E+01 rms(broyden)= 0.10879E+01
rms(prec ) = 0.12926E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6255
1.2358 1.2358 1.0479 1.0479 0.7689 1.0109 1.0109 1.0631 1.0631 1.0690
0.5849 0.5849 0.7328 0.7328 0.6640 0.5044 0.5044 0.5406 0.1705 0.4150
0.3956 0.2365 0.2365 0.2725 0.2386 0.1457 0.1036 0.2608 0.2608
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -189.42440687
-Hartree energ DENC = -1204.91801482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 124.19989605
PAW double counting = 2430.75376617 -2402.20060441
entropy T*S EENTRO = 0.01544700
eigenvalues EBANDS = -458.50063711
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -13.32424735 eV
energy without entropy = -13.33969435 energy(sigma->0) = -13.32939635
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 1560
total energy-change (2. order) :-0.4398298E+00 (-0.7498173E-01)
number of electron 50.0000043 magnetization 3.4840961
augmentation part 0.7418097 magnetization -1.9437315
Broyden mixing:
rms(total) = 0.10939E+01 rms(broyden)= 0.10939E+01
rms(prec ) = 0.13003E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6096
1.2359 1.2359 1.0476 1.0476 0.7689 1.0139 1.0139 1.0644 1.0644 1.0657
0.5849 0.5849 0.7344 0.7344 0.6684 0.5043 0.5043 0.5393 0.1705 0.4161
0.3969 0.2365 0.2365 0.2725 0.2386 0.1457 0.1036 0.2974 0.2974 0.0642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -189.42440687
-Hartree energ DENC = -1204.99899407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 123.81441178
PAW double counting = 2432.47243909 -2403.92197241
entropy T*S EENTRO = 0.01792691
eigenvalues EBANDS = -458.47378821
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -13.76407716 eV
energy without entropy = -13.78200407 energy(sigma->0) = -13.77005280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.2190078E+00 (-0.4379628E-02)
number of electron 50.0000043 magnetization 3.4956839
augmentation part 0.7397658 magnetization -1.9256500
Broyden mixing:
rms(total) = 0.10974E+01 rms(broyden)= 0.10974E+01
rms(prec ) = 0.13034E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6111
1.2238 1.2238 1.0498 1.0498 1.0152 1.0152 1.0615 1.0615 1.0684 0.7692
0.5849 0.5849 0.7329 0.7329 0.6650 0.5487 0.5039 0.5039 0.1705 0.4218
0.4000 0.3654 0.3654 0.2365 0.2365 0.2386 0.2725 0.1457 0.1036 0.2955
0.2955
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -189.42440687
-Hartree energ DENC = -1204.95466246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 123.99794643
PAW double counting = 2432.75898923 -2404.20721514
entropy T*S EENTRO = 0.01666645
eigenvalues EBANDS = -458.48269366
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -13.54506939 eV
energy without entropy = -13.56173585 energy(sigma->0) = -13.55062488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.1312998E+00 (-0.7925773E-03)
number of electron 50.0000043 magnetization 3.4923573
augmentation part 0.7402923 magnetization -1.9332015
Broyden mixing:
rms(total) = 0.10949E+01 rms(broyden)= 0.10949E+01
rms(prec ) = 0.13014E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6171
1.0556 1.0556 1.2008 1.2008 0.7699 1.0252 1.0252 1.0623 1.0623 1.0746
0.5850 0.5850 0.7268 0.7268 0.5099 0.5099 0.1705 0.6617 0.5039 0.5039
0.5486 0.4054 0.4054 0.4193 0.3980 0.2365 0.2365 0.1457 0.2386 0.2725
0.1036 0.3235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -189.42440687
-Hartree energ DENC = -1205.01041237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 123.90096835
PAW double counting = 2432.98955363 -2404.43798857
entropy T*S EENTRO = 0.01747609
eigenvalues EBANDS = -458.46186607
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -13.67636919 eV
energy without entropy = -13.69384528 energy(sigma->0) = -13.68219456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 1576
total energy-change (2. order) : 0.3931067E-01 (-0.8340644E-04)
number of electron 50.0000043 magnetization 3.4972298
augmentation part 0.7401791 magnetization -1.9286209
Broyden mixing:
rms(total) = 0.10964E+01 rms(broyden)= 0.10964E+01
rms(prec ) = 0.13029E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6061
1.2005 1.2005 1.0567 1.0567 1.0224 1.0224 1.0646 1.0646 1.0735 0.7701
0.5850 0.5850 0.7289 0.7289 0.5530 0.5530 0.6632 0.1705 0.5038 0.5038
0.5485 0.3858 0.3858 0.4217 0.3995 0.2365 0.2365 0.2725 0.2386 0.1457
0.1036 0.2601 0.2601
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -189.42440687
-Hartree energ DENC = -1205.00060307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 123.92880971
PAW double counting = 2433.04097270 -2404.48941741
entropy T*S EENTRO = 0.01739673
eigenvalues EBANDS = -458.46011695
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -13.63705853 eV
energy without entropy = -13.65445526 energy(sigma->0) = -13.64285744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 1520
total energy-change (2. order) : 0.3773057E-01 (-0.1383765E-03)
number of electron 50.0000043 magnetization 3.6871883
augmentation part 0.7404453 magnetization -1.7384308
Broyden mixing:
rms(total) = 0.10962E+01 rms(broyden)= 0.10962E+01
rms(prec ) = 0.13031E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6443
1.1062 1.1062 1.1987 1.1987 0.7716 0.8736 0.8736 0.9703 0.9703 1.0507
1.0507 1.0731 0.5849 0.5849 0.7614 0.7614 0.5681 0.5681 0.6877 0.1705
0.4985 0.4985 0.4658 0.4658 0.4714 0.4714 0.4662 0.4031 0.2365 0.2365
0.2725 0.2386 0.1457 0.1036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -189.42440687
-Hartree energ DENC = -1205.00345114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 123.96090240
PAW double counting = 2433.03124717 -2404.47953410
entropy T*S EENTRO = 0.01728198
eigenvalues EBANDS = -458.45167403
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -13.59932795 eV
energy without entropy = -13.61660994 energy(sigma->0) = -13.60508861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 1576
total energy-change (2. order) :-0.1376111E+00 (-0.2484672E-01)
number of electron 50.0000044 magnetization 3.8206078
augmentation part 0.7474389 magnetization -1.5414992
Broyden mixing:
rms(total) = 0.10815E+01 rms(broyden)= 0.10814E+01
rms(prec ) = 0.12949E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6527
1.1750 1.1750 1.3229 1.3229 0.9512 0.9512 0.7719 1.0776 1.0578 1.0578
0.5849 0.5849 0.7963 0.7963 0.7887 0.7887 0.7208 0.7208 0.6981 0.1705
0.4919 0.4919 0.4794 0.4794 0.4998 0.4219 0.4016 0.4152 0.4152 0.2365
0.2365 0.2725 0.2386 0.1457 0.1036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -189.42440687
-Hartree energ DENC = -1205.37865814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 124.00167549
PAW double counting = 2435.95166253 -2407.39621260
entropy T*S EENTRO = 0.01397843
eigenvalues EBANDS = -458.25528451
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -13.73693903 eV
energy without entropy = -13.75091746 energy(sigma->0) = -13.74159851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 1432
total energy-change (2. order) : 0.1424246E+01 (-0.5096052E-01)
number of electron 50.0000045 magnetization 3.8799299
augmentation part 0.7647608 magnetization -1.6144008
Broyden mixing:
rms(total) = 0.11233E+01 rms(broyden)= 0.11232E+01
rms(prec ) = 0.13775E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6437
1.1817 1.1817 1.3421 1.3421 0.9637 0.9637 0.7719 1.0770 1.0570 1.0570
0.5849 0.5849 0.7391 0.7391 0.7989 0.7989 0.7937 0.7937 0.7001 0.1705
0.4979 0.4979 0.4521 0.4521 0.4701 0.4289 0.4289 0.4036 0.2365 0.2365
0.1457 0.1036 0.2386 0.2725 0.3330 0.3330
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -189.42440687
-Hartree energ DENC = -1205.47959768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 125.18630263
PAW double counting = 2438.18274154 -2409.62372394
entropy T*S EENTRO = -0.01259012
eigenvalues EBANDS = -457.89172480
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -12.31269260 eV
energy without entropy = -12.30010248 energy(sigma->0) = -12.30849590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.2292278E+00 (-0.3423519E-01)
number of electron 50.0000046 magnetization 3.8798824
augmentation part 0.7886073 magnetization -1.8408109
Broyden mixing:
rms(total) = 0.11600E+01 rms(broyden)= 0.11600E+01
rms(prec ) = 0.14812E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6372
1.1822 1.1822 1.3523 1.3523 0.9618 0.9618 0.7719 1.0771 1.0590 1.0590
0.5849 0.5849 0.7602 0.7602 0.7770 0.7770 0.8006 0.8006 0.7027 0.1705
0.4987 0.4987 0.4524 0.4524 0.4610 0.4610 0.4579 0.4031 0.4011 0.4011
0.2365 0.2365 0.2725 0.2386 0.1457 0.1036 0.1761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -189.42440687
-Hartree energ DENC = -1205.68622557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 124.94299366
PAW double counting = 2437.26011968 -2408.70520162
entropy T*S EENTRO = -0.01319967
eigenvalues EBANDS = -457.66630664
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -12.54192040 eV
energy without entropy = -12.52872073 energy(sigma->0) = -12.53752051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) :-0.9840208E-01 (-0.1752830E-02)
number of electron 50.0000046 magnetization 3.9088799
augmentation part 0.7875261 magnetization -1.7912552
Broyden mixing:
rms(total) = 0.11566E+01 rms(broyden)= 0.11566E+01
rms(prec ) = 0.14719E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6311
1.1887 1.1887 1.3548 1.3548 0.9708 0.9708 0.7720 1.0788 1.0561 1.0561
0.5849 0.5849 0.7367 0.7367 0.7992 0.7992 0.7948 0.7948 0.7039 0.1705
0.4986 0.4986 0.4577 0.4577 0.4656 0.4656 0.4541 0.4030 0.4236 0.4236
0.2365 0.2365 0.2725 0.2386 0.1457 0.1036 0.2524 0.2524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -189.42440687
-Hartree energ DENC = -1205.70981954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 124.85509156
PAW double counting = 2437.27438000 -2408.71996122
entropy T*S EENTRO = -0.01315232
eigenvalues EBANDS = -457.65276071
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -12.64032248 eV
energy without entropy = -12.62717016 energy(sigma->0) = -12.63593837
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.3794836E+00 (-0.4159774E-02)
number of electron 50.0000046 magnetization 4.0484316
augmentation part 0.7881398 magnetization -1.6066977
Broyden mixing:
rms(total) = 0.11612E+01 rms(broyden)= 0.11612E+01
rms(prec ) = 0.14749E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6494
1.2626 1.2626 1.3783 1.3783 1.0043 1.0043 0.7721 1.0805 1.0805 1.0831
0.5849 0.5849 0.7289 0.7289 0.8051 0.8051 0.7749 0.7749 0.5890 0.5890
0.1705 0.6965 0.4711 0.4711 0.4955 0.4955 0.4421 0.4421 0.4837 0.4837
0.4528 0.4030 0.2365 0.2365 0.2725 0.2386 0.1457 0.1036 0.3129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -189.42440687
-Hartree energ DENC = -1205.89877742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 124.53758721
PAW double counting = 2439.34362348 -2410.79141588
entropy T*S EENTRO = -0.00964015
eigenvalues EBANDS = -457.52708309
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -13.01980609 eV
energy without entropy = -13.01016594 energy(sigma->0) = -13.01659271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.7942252E-01 (-0.6644477E-01)
number of electron 50.0000045 magnetization 4.0893047
augmentation part 0.8181641 magnetization -2.5285075
Broyden mixing:
rms(total) = 0.10934E+01 rms(broyden)= 0.10932E+01
rms(prec ) = 0.13866E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6362
1.2696 1.2696 1.3946 1.3946 1.0041 1.0041 0.7721 1.0794 1.0794 1.0824
0.5849 0.5849 0.7393 0.7393 0.7956 0.7956 0.7746 0.7746 0.6122 0.6122
0.1705 0.6966 0.4692 0.4692 0.4947 0.4947 0.4817 0.4817 0.4352 0.4352
0.4530 0.4030 0.2365 0.2365 0.2386 0.2725 0.1457 0.1036 0.3030 0.0624
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -189.42440687
-Hartree energ DENC = -1206.34596612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 124.42797861
PAW double counting = 2443.34517319 -2414.79952580
entropy T*S EENTRO = -0.03451453
eigenvalues EBANDS = -457.01827373
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -13.09922861 eV
energy without entropy = -13.06471408 energy(sigma->0) = -13.08772377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) : 0.3392251E+00 (-0.1177192E-01)
number of electron 50.0000044 magnetization 4.2197012
augmentation part 0.8237955 magnetization -2.6992368
Broyden mixing:
rms(total) = 0.10904E+01 rms(broyden)= 0.10903E+01
rms(prec ) = 0.13601E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6400
1.2797 1.2797 1.4113 1.4113 0.9907 0.9907 0.7721 1.0750 1.0616 1.0616
0.5849 0.5849 0.6401 0.6401 0.7155 0.7155 0.7996 0.7996 0.7712 0.7712
0.7053 0.1705 0.4916 0.4916 0.4920 0.4920 0.4708 0.4708 0.4736 0.4736
0.4610 0.4029 0.2365 0.2365 0.2725 0.2386 0.1457 0.1036 0.3679 0.3430
0.3430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -189.42440687
-Hartree energ DENC = -1206.55041287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 124.70203704
PAW double counting = 2444.31732351 -2415.78057198
entropy T*S EENTRO = -0.02115174
eigenvalues EBANDS = -456.75312721
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -12.76000348 eV
energy without entropy = -12.73885175 energy(sigma->0) = -12.75295291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) : 0.1161938E+01 (-0.1461456E-01)
number of electron 50.0000044 magnetization 4.5499534
augmentation part 0.8183579 magnetization -2.1657635
Broyden mixing:
rms(total) = 0.11322E+01 rms(broyden)= 0.11321E+01
rms(prec ) = 0.14425E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6519
1.3437 1.3437 1.4037 1.4037 0.9840 0.9840 0.7721 1.0749 1.0749 1.0713
0.7747 0.7747 0.5849 0.5849 0.8827 0.8827 0.7508 0.7508 0.7163 0.7163
0.7162 0.1705 0.5114 0.5114 0.4213 0.4213 0.4967 0.4967 0.4682 0.4682
0.4895 0.4895 0.1036 0.1457 0.2365 0.2365 0.4494 0.2386 0.2725 0.4031
0.3793 0.3793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -189.42440687
-Hartree energ DENC = -1206.81138515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 125.77441612
PAW double counting = 2445.84608368 -2417.31701980
entropy T*S EENTRO = -0.02333188
eigenvalues EBANDS = -456.39272852
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -11.59806580 eV
energy without entropy = -11.57473392 energy(sigma->0) = -11.59028851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) : 0.1193793E+01 (-0.8684890E-01)
number of electron 50.0000043 magnetization 4.6209171
augmentation part 0.8126078 magnetization -2.3486994
Broyden mixing:
rms(total) = 0.11328E+01 rms(broyden)= 0.11328E+01
rms(prec ) = 0.14247E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6457
1.3653 1.3653 1.4029 1.4029 0.9864 0.9864 0.7721 1.0768 1.0768 1.0667
0.7964 0.7964 0.5849 0.5849 0.8941 0.8941 0.7561 0.7561 0.7137 0.7137
0.7210 0.1705 0.4741 0.4741 0.4630 0.4630 0.4921 0.4921 0.4890 0.4890
0.4297 0.4297 0.4494 0.1036 0.1457 0.2365 0.2365 0.4030 0.2386 0.2725
0.3887 0.3887 0.3225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -189.42440687
-Hartree energ DENC = -1207.65786381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 127.13644643
PAW double counting = 2449.95164938 -2421.44628392
entropy T*S EENTRO = -0.00188180
eigenvalues EBANDS = -455.71223839
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -10.40427235 eV
energy without entropy = -10.40239055 energy(sigma->0) = -10.40364508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 1464
total energy-change (2. order) : 0.4135127E+00 (-0.1810751E-01)
number of electron 50.0000042 magnetization 4.7161993
augmentation part 0.7959421 magnetization -2.1972556
Broyden mixing:
rms(total) = 0.11755E+01 rms(broyden)= 0.11754E+01
rms(prec ) = 0.14365E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6468
1.3991 1.3991 1.4071 1.4071 0.9887 0.9887 1.0755 1.0755 0.7722 0.8163
0.8163 1.0636 0.9310 0.9310 0.5849 0.5849 0.7641 0.7641 0.6747 0.6747
0.7303 0.5936 0.5936 0.1705 0.4085 0.4085 0.4977 0.4977 0.4512 0.4512
0.4757 0.4757 0.4780 0.4780 0.4556 0.2365 0.2365 0.4027 0.2725 0.2386
0.3902 0.1457 0.1036 0.1494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -189.42440687
-Hartree energ DENC = -1207.98248137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 127.71363967
PAW double counting = 2451.45070706 -2423.00384116
entropy T*S EENTRO = -0.01457021
eigenvalues EBANDS = -455.48011335
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -9.99075961 eV
energy without entropy = -9.97618939 energy(sigma->0) = -9.98590287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 1560
total energy-change (2. order) :-0.1205525E+01 (-0.6538489E+00)
number of electron 50.0000042 magnetization 4.8633653
augmentation part 0.7217897 magnetization -0.8225296
Broyden mixing:
rms(total) = 0.25233E+01 rms(broyden)= 0.25230E+01
rms(prec ) = 0.26070E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6136
1.3123 1.3123 1.2993 1.2993 1.0382 1.0382 0.9610 0.8005 0.8005 0.9288
0.9288 0.7760 0.7760 0.5209 0.5209 0.9318 0.6220 0.6220 0.5597 0.5597
0.2010 0.1705 0.4133 0.4133 0.6189 0.4477 0.4477 0.4644 0.4644 0.4959
0.4959 0.4399 0.4399 0.0062 0.4062 0.3494 0.2538 0.0996 0.1578 0.1487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -189.42440687
-Hartree energ DENC = -1208.28960502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 128.24213088
PAW double counting = 2449.94679550 -2421.69584094
entropy T*S EENTRO = -0.01084393
eigenvalues EBANDS = -456.71482122
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -11.19628497 eV
energy without entropy = -11.18544105 energy(sigma->0) = -11.19267033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 1552
total energy-change (2. order) :-0.1234676E+03 (-0.4334593E+02)
number of electron 50.0000031 magnetization 4.8186731
augmentation part 0.7165925 magnetization 1.7480423
Broyden mixing:
rms(total) = 0.12100E+03 rms(broyden)= 0.12099E+03
rms(prec ) = 0.12103E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6040
1.3267 1.3267 1.3296 1.3296 1.0354 1.0354 0.9550 0.8135 0.8135 0.9249
0.9249 0.7880 0.7880 0.5210 0.5210 0.8971 0.6299 0.6299 0.2406 0.5819
0.5819 0.1704 0.4152 0.4152 0.6071 0.5266 0.5266 0.4126 0.4126 0.4602
0.4602 0.4350 0.4350 0.0002 0.3875 0.3377 0.2533 0.1069 0.1069 0.1557
0.1450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -189.42440687
-Hartree energ DENC = -1209.30546189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 130.97218134
PAW double counting = 2462.66642408 -2436.22131350
entropy T*S EENTRO = 0.00261253
eigenvalues EBANDS = -580.10418994
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.66384761 eV
energy without entropy = -134.66646014 energy(sigma->0) = -134.66471845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 1352
total energy-change (2. order) : 0.1435337E+03 (-0.1317324E+04)
number of electron 50.0000041 magnetization 4.7090759
augmentation part 0.8346078 magnetization -3.1980761
Broyden mixing:
rms(total) = 0.12114E+01 rms(broyden)= 0.11796E+01
rms(prec ) = 0.13751E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5899
1.3391 1.3391 1.3293 1.3293 0.9745 1.0204 1.0204 0.8120 0.8120 0.9250
0.9250 0.7880 0.7880 0.5252 0.5252 0.8981 0.6313 0.6313 0.2396 0.5732
0.5732 0.4122 0.4122 0.1705 0.6077 0.5261 0.5261 0.4204 0.4204 0.4636
0.4636 0.4293 0.4293 0.0009 0.0009 0.1425 0.1425 0.1414 0.2619 0.3175
0.3902 0.0966
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -189.42440687
-Hartree energ DENC = -1208.97381088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 132.73051706
PAW double counting = 2483.92234857 -2441.30338489
entropy T*S EENTRO = 0.03356554
eigenvalues EBANDS = -454.86528213
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 8.86985304 eV
energy without entropy = 8.83628749 energy(sigma->0) = 8.85866452
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.1411667E+03 (-0.6914467E+02)
number of electron 50.0000028 magnetization 4.4168542
augmentation part 0.7591878 magnetization -0.5573965
Broyden mixing:
rms(total) = 0.38862E+02 rms(broyden)= 0.38861E+02
rms(prec ) = 0.38992E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5836
1.3647 1.3647 1.3455 1.3455 0.9745 0.9880 0.9880 0.8046 0.8046 0.9096
0.9096 0.7875 0.7875 0.5421 0.5421 0.9405 0.6425 0.6425 0.2655 0.5780
0.5780 0.1704 0.4136 0.4136 0.0826 0.0826 0.5818 0.5343 0.5343 0.4181
0.4181 0.4653 0.4653 0.4274 0.4274 0.0002 0.3903 0.2882 0.2882 0.0982
0.1587 0.1587 0.1717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -189.42440687
-Hartree energ DENC = -1209.05051455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 128.65902900
PAW double counting = 2458.38786732 -2428.90967560
entropy T*S EENTRO = 0.01226919
eigenvalues EBANDS = -578.72174787
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -132.29687274 eV
energy without entropy = -132.30914193 energy(sigma->0) = -132.30096247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) : 0.1285983E+03 (-0.7941682E+02)
number of electron 50.0000041 magnetization 5.0619186
augmentation part 0.7968581 magnetization -3.0633666
Broyden mixing:
rms(total) = 0.13829E+01 rms(broyden)= 0.13532E+01
rms(prec ) = 0.17777E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5785
1.3990 1.3990 1.3287 1.3287 1.0107 0.9754 0.9754 0.8076 0.8076 0.9304
0.9304 0.9483 0.7856 0.7856 0.5397 0.5397 0.6323 0.6323 0.5755 0.5755
0.1451 0.1451 0.1686 0.2358 0.2358 0.4064 0.4064 0.5808 0.5352 0.5352
0.4209 0.4209 0.4693 0.4693 0.4338 0.4338 0.0003 0.3905 0.3253 0.2521
0.0957 0.1079 0.1348 0.1966
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -189.42440687
-Hartree energ DENC = -1208.01713367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 130.01960176
PAW double counting = 2453.91802490 -2425.35916661
entropy T*S EENTRO = -0.01541548
eigenvalues EBANDS = -451.57042557
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3.69861492 eV
energy without entropy = -3.68319944 energy(sigma->0) = -3.69347642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) :-0.7255795E+02 (-0.1098337E+02)
number of electron 50.0000027 magnetization 5.4931185
augmentation part 0.7412662 magnetization 2.5058448
Broyden mixing:
rms(total) = 0.41046E+02 rms(broyden)= 0.41045E+02
rms(prec ) = 0.41124E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5368
1.2267 1.2267 0.8738 0.8738 0.8054 1.0176 1.0176 0.8315 0.8315 0.5537
0.7013 0.7013 0.4156 0.4156 0.7300 0.7300 0.2506 0.6083 0.6083 0.3985
0.3985 0.5602 0.5602 0.2367 0.2367 0.0954 0.0954 0.0003 0.0327 0.5913
0.5105 0.5105 0.4459 0.4459 0.4541 0.3973 0.3973 0.1525 0.2658 0.2658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -189.42440687
-Hartree energ DENC = -1211.24849428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 131.19268600
PAW double counting = 2466.32150959 -2439.30088969
entropy T*S EENTRO = 0.01848345
eigenvalues EBANDS = -520.56576116
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -76.25656633 eV
energy without entropy = -76.27504978 energy(sigma->0) = -76.26272748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 1544
total energy-change (2. order) : 0.6127270E+02 (-0.7056323E+02)
number of electron 50.0000034 magnetization 6.0576327
augmentation part 0.7396242 magnetization -1.7230751
Broyden mixing:
rms(total) = 0.11074E+01 rms(broyden)= 0.10703E+01
rms(prec ) = 0.12614E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5490
1.4013 1.2151 1.2151 0.8026 0.8026 0.7960 0.7960 0.8804 0.8804 0.8265
0.8265 0.4903 0.4903 0.4363 0.4363 0.7320 0.7320 0.6178 0.6178 0.2194
0.6208 0.6208 0.3743 0.3743 0.1974 0.1974 0.0003 0.0376 0.1834 0.1834
0.5914 0.5128 0.5128 0.4611 0.4611 0.1428 0.4727 0.4045 0.4045 0.2591
0.2827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -189.42440687
-Hartree energ DENC = -1215.92325057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 122.39601747
PAW double counting = 2499.12184292 -2470.52073968
entropy T*S EENTRO = 0.01266573
eigenvalues EBANDS = -447.39630507
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -14.98386943 eV
energy without entropy = -14.99653516 energy(sigma->0) = -14.98809134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) : 0.5278337E+01 (-0.4987084E+01)
number of electron 50.0000037 magnetization 6.6986079
augmentation part 0.7343843 magnetization -1.0456508
Broyden mixing:
rms(total) = 0.10284E+01 rms(broyden)= 0.10253E+01
rms(prec ) = 0.12122E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5616
1.5874 1.1361 1.1361 1.1139 1.1139 0.8045 0.8045 0.8418 0.8418 0.9233
0.5123 0.5123 0.4843 0.4843 0.7357 0.7357 0.7100 0.7100 0.5954 0.5954
0.2277 0.4260 0.4260 0.1396 0.1396 0.3091 0.3091 0.0003 0.0460 0.1121
0.4457 0.4457 0.5398 0.5398 0.5061 0.5061 0.2614 0.2614 0.4003 0.4003
0.3842 0.3842
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -189.42440687
-Hartree energ DENC = -1216.20026557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 127.40266818
PAW double counting = 2496.20367739 -2467.40254329
entropy T*S EENTRO = -0.00625113
eigenvalues EBANDS = -447.02871802
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -9.70553266 eV
energy without entropy = -9.69928154 energy(sigma->0) = -9.70344895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) : 0.2678472E+02 (-0.3182783E+02)
number of electron 50.0000039 magnetization 6.7987797
augmentation part 0.7766364 magnetization -1.1086710
Broyden mixing:
rms(total) = 0.11998E+01 rms(broyden)= 0.11994E+01
rms(prec ) = 0.13822E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5451
1.2167 1.1607 1.1607 0.8480 0.8480 1.1016 1.1016 0.8289 0.8289 0.9389
0.4521 0.4456 0.4456 0.3611 0.3611 0.7470 0.7470 0.6935 0.6935 0.5967
0.5967 0.2431 0.2431 0.4347 0.4347 0.0442 0.0002 0.0688 0.0688 0.3209
0.3209 0.5458 0.5458 0.4569 0.4569 0.5003 0.5003 0.4118 0.4118 0.3998
0.3998 0.2065 0.2518
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -189.42440687
-Hartree energ DENC = -1215.41177091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 143.41842962
PAW double counting = 2482.07937322 -2446.01968242
entropy T*S EENTRO = 0.01968507
eigenvalues EBANDS = -444.33274967
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 17.07918467 eV
energy without entropy = 17.05949960 energy(sigma->0) = 17.07262298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.7251974E+03 (-0.7029439E+03)
number of electron 50.0000025 magnetization 7.7971150
augmentation part 0.4816282 magnetization 3.9468225
Broyden mixing:
rms(total) = 0.31800E+03 rms(broyden)= 0.31800E+03
rms(prec ) = 0.31803E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5308
1.0944 1.1603 1.1603 0.8535 0.8535 1.0830 1.0830 0.8197 0.8197 0.9413
0.4634 0.4634 0.4318 0.8137 0.8137 0.3501 0.3501 0.6467 0.6467 0.5882
0.5882 0.4381 0.4381 0.2576 0.2576 0.5462 0.5462 0.5038 0.5038 0.4540
0.4540 0.3230 0.3230 0.4111 0.4111 0.4015 0.4015 0.0495 0.0131 0.0003
0.0695 0.0695 0.2513 0.2063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -189.42440687
-Hartree energ DENC = -1215.72123530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 144.93898070
PAW double counting = 2467.44797196 -2443.64345809
entropy T*S EENTRO = 0.04566231
eigenvalues EBANDS = -1158.51198897
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -708.11816763 eV
energy without entropy = -708.16382994 energy(sigma->0) = -708.13338840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 1576
total energy-change (2. order) : 0.7485810E+03 (-0.2083448E+03)
number of electron 50.0000035 magnetization 4.9704324
augmentation part 0.5907915 magnetization 0.2794947
Broyden mixing:
rms(total) = 0.38217E+01 rms(broyden)= 0.38149E+01
rms(prec ) = 0.45196E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4912
1.4394 0.9230 0.9230 0.9343 0.9343 0.5861 0.7861 0.7861 0.7773 0.7773
0.7344 0.7344 0.2716 0.2716 0.4863 0.4863 0.3927 0.3927 0.5460 0.5460
0.1585 0.1585 0.2183 0.2183 0.4945 0.4945 0.5312 0.5066 0.5066 0.4399
0.4052 0.4052 0.2912 0.2912 0.2322 0.2322 0.0004 0.0475 0.0475 0.2378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -189.42440687
-Hartree energ DENC = -1208.64492709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 169.79957267
PAW double counting = 2586.42170741 -2560.38768914
entropy T*S EENTRO = -0.02022567
eigenvalues EBANDS = -444.03152855
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 40.46280939 eV
energy without entropy = 40.48303506 energy(sigma->0) = 40.46955128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 61) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) :-0.1436405E+04 (-0.1224346E+04)
number of electron 50.0000034 magnetization 12.0704674
augmentation part 0.7200254 magnetization 7.9205293
Broyden mixing:
rms(total) = 0.98683E+03 rms(broyden)= 0.98683E+03
rms(prec ) = 0.98683E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4846
1.4330 0.9235 0.9235 0.9217 0.9217 0.5755 0.8002 0.8002 0.8139 0.8139
0.6925 0.6925 0.5080 0.5080 0.2747 0.2747 0.3938 0.3938 0.5386 0.5386
0.1883 0.1883 0.2422 0.2422 0.4996 0.4996 0.5373 0.5076 0.5076 0.4402
0.4090 0.4090 0.2852 0.2852 0.2331 0.2331 0.0004 0.0716 0.0716 0.0355
0.2390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -189.42440687
-Hartree energ DENC = -1209.38599940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 165.91305827
PAW double counting = 2529.12198190 -2494.76946513
entropy T*S EENTRO = -0.00093078
eigenvalues EBANDS = -1884.14653247
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1395.94198785 eV
energy without entropy = -1395.94105707 energy(sigma->0) = -1395.94167759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 62) ---------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) : 0.1685864E+04 (-0.3313059E+03)
number of electron 50.0000042 magnetization 5.7046064
augmentation part 0.5365614 magnetization 3.3660552
Broyden mixing:
rms(total) = 0.88020E+01 rms(broyden)= 0.87509E+01
rms(prec ) = 0.92866E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4960
1.4610 1.0365 1.0365 0.8795 0.8795 0.6023 0.6023 0.8215 0.8215 0.8155
0.8155 0.3268 0.5762 0.5762 0.6691 0.6691 0.2370 0.2759 0.2759 0.3601
0.3601 0.5376 0.5376 0.5362 0.4966 0.4966 0.5064 0.5064 0.4351 0.4169
0.4169 0.2784 0.2784 0.2474 0.2474 0.1875 0.1875 0.2387 0.0004 0.0384
0.0384 0.1040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -189.42440687
-Hartree energ DENC = -1249.52196309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.03649431
PAW double counting = 4968.33079509 -4908.48311965
entropy T*S EENTRO = 0.00573283
eigenvalues EBANDS = -394.77189122
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 289.92194803 eV
energy without entropy = 289.91621521 energy(sigma->0) = 289.92003709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 63) ---------------------------------------
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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!!! <---- |
| |
-----------------------------------------------------------------------------